0s autopkgtest [20:01:57]: starting date and time: 2025-02-15 20:01:57+0000 0s autopkgtest [20:01:57]: git checkout: 325255d2 Merge branch 'pin-any-arch' into 'ubuntu/production' 0s autopkgtest [20:01:57]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.b04cfdmv/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:glibc,src:iproute2,src:php-twig,src:postgresql-17,src:postgresql-common,src:roundcube --apt-upgrade gromacs --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=glibc/2.41-1ubuntu1 iproute2/6.13.0-1ubuntu1 php-twig/3.19.0-1 postgresql-17/17.3-2 postgresql-common/273 roundcube/1.6.10+dfsg-1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor builder-cpu2-ram4-disk20 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-17.secgroup --name adt-plucky-amd64-gromacs-20250215-200157-juju-7f2275-prod-proposed-migration-environment-15-61caef47-c3b7-4290-8912-782c99ee24a0 --image adt/ubuntu-plucky-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-proposed-migration-amd64 -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 56s autopkgtest [20:02:53]: testbed dpkg architecture: amd64 56s autopkgtest [20:02:53]: testbed apt version: 2.9.28 57s autopkgtest [20:02:54]: @@@@@@@@@@@@@@@@@@@@ test bed setup 57s autopkgtest [20:02:54]: testbed release detected to be: None 58s autopkgtest [20:02:55]: updating testbed package index (apt update) 58s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [110 kB] 58s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 59s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 59s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 59s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [820 kB] 59s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [3120 B] 59s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [13.1 kB] 59s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [62.8 kB] 59s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 Packages [82.9 kB] 59s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/main i386 Packages [65.0 kB] 59s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/restricted i386 Packages [2412 B] 59s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/restricted amd64 Packages [7984 B] 59s Get:13 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 Packages [844 kB] 59s Get:14 http://ftpmaster.internal/ubuntu plucky-proposed/universe i386 Packages [303 kB] 59s Get:15 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse i386 Packages [3520 B] 59s Get:16 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 Packages [10.3 kB] 59s Fetched 2329 kB in 1s (2065 kB/s) 60s Reading package lists... 60s + lsb_release --codename --short 60s + RELEASE=plucky 60s + cat 60s + [ plucky != trusty ] 60s + DEBIAN_FRONTEND=noninteractive eatmydata apt-get -y --allow-downgrades -o Dpkg::Options::=--force-confnew dist-upgrade 60s Reading package lists... 61s Building dependency tree... 61s Reading state information... 61s Calculating upgrade... 61s The following packages will be upgraded: 61s libtasn1-6 61s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 61s Need to get 51.2 kB of archives. 61s After this operation, 22.5 kB of additional disk space will be used. 61s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 libtasn1-6 amd64 4.20.0-2 [51.2 kB] 62s Fetched 51.2 kB in 0s (187 kB/s) 62s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 108914 files and directories currently installed.) 62s Preparing to unpack .../libtasn1-6_4.20.0-2_amd64.deb ... 62s Unpacking libtasn1-6:amd64 (4.20.0-2) over (4.19.0-3build1) ... 62s Setting up libtasn1-6:amd64 (4.20.0-2) ... 62s Processing triggers for libc-bin (2.40-4ubuntu1) ... 62s + rm /etc/apt/preferences.d/force-downgrade-to-release.pref 62s + /usr/lib/apt/apt-helper analyze-pattern ?true 62s + uname -r 62s + sed s/\./\\./g 62s + running_kernel_pattern=^linux-.*6\.12\.0-15-generic.* 62s + apt list ?obsolete 62s + tail -n+2 62s + cut -d/ -f1 62s + grep -v ^linux-.*6\.12\.0-15-generic.* 62s + true 62s + obsolete_pkgs= 62s + DEBIAN_FRONTEND=noninteractive eatmydata apt-get -y purge --autoremove 62s Reading package lists... 63s Building dependency tree... 63s Reading state information... 63s 0 upgraded, 0 newly installed, 0 to remove and 6 not upgraded. 63s + grep -q trusty /etc/lsb-release 63s + [ ! -d /usr/share/doc/unattended-upgrades ] 63s + [ ! -d /usr/share/doc/lxd ] 63s + [ ! -d /usr/share/doc/lxd-client ] 63s + [ ! -d /usr/share/doc/snapd ] 63s + type iptables 63s + cat 63s + chmod 755 /etc/rc.local 63s + . /etc/rc.local 63s + iptables -w -t mangle -A FORWARD -p tcp --tcp-flags SYN,RST SYN -j TCPMSS --clamp-mss-to-pmtu 63s + iptables -A OUTPUT -d 10.255.255.1/32 -p tcp -j DROP 63s + iptables -A OUTPUT -d 10.255.255.2/32 -p tcp -j DROP 63s + uname -m 63s + [ x86_64 = ppc64le ] 63s + [ -d /run/systemd/system ] 63s + systemd-detect-virt --quiet --vm 63s + mkdir -p /etc/systemd/system/systemd-random-seed.service.d/ 63s + cat 63s + grep -q lz4 /etc/initramfs-tools/initramfs.conf 63s + echo COMPRESS=lz4 63s autopkgtest [20:03:00]: upgrading testbed (apt dist-upgrade and autopurge) 63s Reading package lists... 63s Building dependency tree... 63s Reading state information... 63s Calculating upgrade...Starting pkgProblemResolver with broken count: 0 64s Starting 2 pkgProblemResolver with broken count: 0 64s Done 64s Entering ResolveByKeep 64s 64s The following packages will be upgraded: 64s iproute2 libc-bin libc-dev-bin libc6 libc6-dev locales 65s 6 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 65s Need to get 11.8 MB of archives. 65s After this operation, 746 kB of additional disk space will be used. 65s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc-dev-bin amd64 2.41-1ubuntu1 [24.7 kB] 65s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc6-dev amd64 2.41-1ubuntu1 [2182 kB] 65s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 locales all 2.41-1ubuntu1 [4246 kB] 65s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc6 amd64 2.41-1ubuntu1 [3327 kB] 65s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 libc-bin amd64 2.41-1ubuntu1 [701 kB] 65s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 iproute2 amd64 6.13.0-1ubuntu1 [1277 kB] 66s Preconfiguring packages ... 66s Fetched 11.8 MB in 1s (12.0 MB/s) 66s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 108914 files and directories currently installed.) 66s Preparing to unpack .../libc-dev-bin_2.41-1ubuntu1_amd64.deb ... 66s Unpacking libc-dev-bin (2.41-1ubuntu1) over (2.40-4ubuntu1) ... 66s Preparing to unpack .../libc6-dev_2.41-1ubuntu1_amd64.deb ... 66s Unpacking libc6-dev:amd64 (2.41-1ubuntu1) over (2.40-4ubuntu1) ... 66s Preparing to unpack .../locales_2.41-1ubuntu1_all.deb ... 66s Unpacking locales (2.41-1ubuntu1) over (2.40-4ubuntu1) ... 66s Preparing to unpack .../libc6_2.41-1ubuntu1_amd64.deb ... 66s Checking for services that may need to be restarted... 66s Checking init scripts... 66s Checking for services that may need to be restarted... 66s Checking init scripts... 66s Stopping some services possibly affected by the upgrade (will be restarted later): 66s cron: stopping...done. 66s 67s Unpacking libc6:amd64 (2.41-1ubuntu1) over (2.40-4ubuntu1) ... 67s Setting up libc6:amd64 (2.41-1ubuntu1) ... 67s Checking for services that may need to be restarted... 67s Checking init scripts... 67s Restarting services possibly affected by the upgrade: 67s cron: restarting...done. 67s 67s Services restarted successfully. 67s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 108915 files and directories currently installed.) 67s Preparing to unpack .../libc-bin_2.41-1ubuntu1_amd64.deb ... 67s Unpacking libc-bin (2.41-1ubuntu1) over (2.40-4ubuntu1) ... 67s Setting up libc-bin (2.41-1ubuntu1) ... 67s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 108915 files and directories currently installed.) 67s Preparing to unpack .../iproute2_6.13.0-1ubuntu1_amd64.deb ... 67s Unpacking iproute2 (6.13.0-1ubuntu1) over (6.10.0-2ubuntu1) ... 67s Setting up iproute2 (6.13.0-1ubuntu1) ... 67s Setting up locales (2.41-1ubuntu1) ... 67s Installing new version of config file /etc/locale.alias ... 68s Generating locales (this might take a while)... 69s en_US.UTF-8... done 69s Generation complete. 69s Setting up libc-dev-bin (2.41-1ubuntu1) ... 69s Setting up libc6-dev:amd64 (2.41-1ubuntu1) ... 69s Processing triggers for man-db (2.13.0-1) ... 70s Processing triggers for systemd (257.2-3ubuntu1) ... 71s Reading package lists... 71s Building dependency tree... 71s Reading state information... 72s Starting pkgProblemResolver with broken count: 0 72s Starting 2 pkgProblemResolver with broken count: 0 72s Done 72s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 74s autopkgtest [20:03:11]: testbed running kernel: Linux 6.12.0-15-generic #15-Ubuntu SMP PREEMPT_DYNAMIC Tue Feb 4 16:02:16 UTC 2025 75s autopkgtest [20:03:12]: @@@@@@@@@@@@@@@@@@@@ apt-source gromacs 81s Get:1 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2025.0-1 (dsc) [3275 B] 81s Get:2 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2025.0-1 (tar) [32.7 MB] 81s Get:3 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2025.0-1 (tar) [44.4 MB] 81s Get:4 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2025.0-1 (diff) [37.0 kB] 81s gpgv: Signature made Thu Feb 13 03:57:40 2025 UTC 81s gpgv: using RSA key 843E5FA61E6063389876D2E5EE4AFD69EC65108F 81s gpgv: issuer "nbreen@debian.org" 81s gpgv: Can't check signature: No public key 81s dpkg-source: warning: cannot verify inline signature for ./gromacs_2025.0-1.dsc: no acceptable signature found 83s autopkgtest [20:03:20]: testing package gromacs version 2025.0-1 84s autopkgtest [20:03:21]: build not needed 94s autopkgtest [20:03:31]: test gromacs-regressiontests: preparing testbed 95s Reading package lists... 95s Building dependency tree... 95s Reading state information... 95s Starting pkgProblemResolver with broken count: 0 95s Starting 2 pkgProblemResolver with broken count: 0 95s Done 95s The following NEW packages will be installed: 95s build-essential cpp cpp-14 cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu 95s fonts-mathjax g++ g++-14 g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc 95s gcc-14 gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gromacs gromacs-data 95s isa-support libamd-comgr2 libamdhip64-5 libasan8 libblas3 libcc1-0 95s libevent-pthreads-2.1-7t64 libfabric1 libfftw3-bin libfftw3-dev 95s libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3 95s libgcc-14-dev libgfortran5 libgomp1 libgromacs-dev libgromacs10 95s libhsa-runtime64-1 libhsakmt1 libhwasan0 libhwloc-plugins libhwloc15 95s libibmad5 libibumad3 libisl23 libitm1 libjs-mathjax liblapack3 libllvm17t64 95s liblsan0 libmpc3 libmunge2 libmuparser2v5 libnblib-gmx-dev libnblib-gmx0 95s libopenmpi40 libpciaccess0 libpmix2t64 libpsm-infinipath1 libpsm2-2 95s libquadmath0 librdmacm1t64 libstdc++-14-dev libtsan2 libubsan1 libucx0 95s libxnvctrl0 mpi-default-bin ocl-icd-libopencl1 openmpi-bin openmpi-common 95s sse4.2-support 95s 0 upgraded, 70 newly installed, 0 to remove and 0 not upgraded. 95s Need to get 219 MB of archives. 95s After this operation, 973 MB of additional disk space will be used. 95s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 isa-support amd64 26 [16.3 kB] 96s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 sse4.2-support amd64 26 [3454 B] 96s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 libisl23 amd64 0.27-1 [685 kB] 96s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 libmpc3 amd64 1.3.1-1build2 [55.3 kB] 96s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14-x86-64-linux-gnu amd64 14.2.0-17ubuntu1 [11.9 MB] 96s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14 amd64 14.2.0-17ubuntu1 [1032 B] 96s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-x86-64-linux-gnu amd64 4:14.2.0-1ubuntu1 [5586 B] 96s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp amd64 4:14.2.0-1ubuntu1 [22.4 kB] 96s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 libcc1-0 amd64 14.2.0-17ubuntu1 [47.6 kB] 96s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 libgomp1 amd64 14.2.0-17ubuntu1 [148 kB] 96s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 libitm1 amd64 14.2.0-17ubuntu1 [28.9 kB] 96s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 libasan8 amd64 14.2.0-17ubuntu1 [2998 kB] 96s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 liblsan0 amd64 14.2.0-17ubuntu1 [1317 kB] 96s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 libtsan2 amd64 14.2.0-17ubuntu1 [2733 kB] 97s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libubsan1 amd64 14.2.0-17ubuntu1 [1177 kB] 97s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libhwasan0 amd64 14.2.0-17ubuntu1 [1634 kB] 97s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 libquadmath0 amd64 14.2.0-17ubuntu1 [153 kB] 97s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 libgcc-14-dev amd64 14.2.0-17ubuntu1 [2814 kB] 97s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14-x86-64-linux-gnu amd64 14.2.0-17ubuntu1 [23.3 MB] 98s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14 amd64 14.2.0-17ubuntu1 [536 kB] 98s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-x86-64-linux-gnu amd64 4:14.2.0-1ubuntu1 [1208 B] 98s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc amd64 4:14.2.0-1ubuntu1 [5004 B] 98s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 libstdc++-14-dev amd64 14.2.0-17ubuntu1 [2507 kB] 98s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14-x86-64-linux-gnu amd64 14.2.0-17ubuntu1 [13.4 MB] 98s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14 amd64 14.2.0-17ubuntu1 [21.8 kB] 98s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-x86-64-linux-gnu amd64 4:14.2.0-1ubuntu1 [968 B] 98s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 g++ amd64 4:14.2.0-1ubuntu1 [1100 B] 98s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 build-essential amd64 12.10ubuntu1 [4928 B] 98s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 fonts-mathjax all 2.7.9+dfsg-1 [2208 kB] 98s Get:30 http://ftpmaster.internal/ubuntu plucky/universe amd64 libllvm17t64 amd64 1:17.0.6-20 [26.0 MB] 100s Get:31 http://ftpmaster.internal/ubuntu plucky/universe amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3build2 [14.4 MB] 100s Get:32 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhsakmt1 amd64 5.7.0-1build1 [62.9 kB] 100s Get:33 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhsa-runtime64-1 amd64 5.7.1-2build1 [491 kB] 100s Get:34 http://ftpmaster.internal/ubuntu plucky/universe amd64 libamdhip64-5 amd64 5.7.1-5 [9643 kB] 101s Get:35 http://ftpmaster.internal/ubuntu plucky/main amd64 libblas3 amd64 3.12.1-2 [359 kB] 101s Get:36 http://ftpmaster.internal/ubuntu plucky/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10 [7966 B] 101s Get:37 http://ftpmaster.internal/ubuntu plucky/universe amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3build1 [178 kB] 101s Get:38 http://ftpmaster.internal/ubuntu plucky/universe amd64 libpsm2-2 amd64 11.2.185-2.1 [193 kB] 101s Get:39 http://ftpmaster.internal/ubuntu plucky/main amd64 librdmacm1t64 amd64 55.0-1ubuntu1 [71.5 kB] 101s Get:40 http://ftpmaster.internal/ubuntu plucky/universe amd64 libfabric1 amd64 1.17.0-3ubuntu1 [658 kB] 101s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-double3 amd64 3.3.10-2fakesync1build1 [839 kB] 101s Get:42 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-long3 amd64 3.3.10-2fakesync1build1 [378 kB] 101s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-quad3 amd64 3.3.10-2fakesync1build1 [669 kB] 101s Get:44 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-single3 amd64 3.3.10-2fakesync1build1 [871 kB] 101s Get:45 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-bin amd64 3.3.10-2fakesync1build1 [39.2 kB] 101s Get:46 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-dev amd64 3.3.10-2fakesync1build1 [2349 kB] 101s Get:47 http://ftpmaster.internal/ubuntu plucky/main amd64 libgfortran5 amd64 14.2.0-17ubuntu1 [910 kB] 102s Get:48 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhwloc15 amd64 2.11.2-1build1 [193 kB] 102s Get:49 http://ftpmaster.internal/ubuntu plucky/main amd64 liblapack3 amd64 3.12.1-2 [3179 kB] 102s Get:50 http://ftpmaster.internal/ubuntu plucky/universe amd64 libmuparser2v5 amd64 2.3.4-1 [137 kB] 102s Get:51 http://ftpmaster.internal/ubuntu plucky/universe amd64 libmunge2 amd64 0.5.16-1 [16.5 kB] 102s Get:52 http://ftpmaster.internal/ubuntu plucky/main amd64 libpciaccess0 amd64 0.17-3build1 [18.6 kB] 102s Get:53 http://ftpmaster.internal/ubuntu plucky/main amd64 libxnvctrl0 amd64 510.47.03-0ubuntu4 [12.6 kB] 102s Get:54 http://ftpmaster.internal/ubuntu plucky/universe amd64 ocl-icd-libopencl1 amd64 2.3.2-1build1 [38.5 kB] 102s Get:55 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhwloc-plugins amd64 2.11.2-1build1 [16.0 kB] 102s Get:56 http://ftpmaster.internal/ubuntu plucky/universe amd64 libpmix2t64 amd64 5.0.6-3 [714 kB] 102s Get:57 http://ftpmaster.internal/ubuntu plucky/main amd64 libibumad3 amd64 55.0-1ubuntu1 [29.7 kB] 102s Get:58 http://ftpmaster.internal/ubuntu plucky/main amd64 libibmad5 amd64 55.0-1ubuntu1 [42.7 kB] 102s Get:59 http://ftpmaster.internal/ubuntu plucky/universe amd64 libucx0 amd64 1.17.0+ds-3build1 [1162 kB] 102s Get:60 http://ftpmaster.internal/ubuntu plucky/universe amd64 libopenmpi40 amd64 5.0.6-4 [2523 kB] 102s Get:61 http://ftpmaster.internal/ubuntu plucky/universe amd64 libgromacs10 amd64 2025.0-1 [34.3 MB] 104s Get:62 http://ftpmaster.internal/ubuntu plucky/universe amd64 libnblib-gmx0 amd64 2025.0-1 [338 kB] 104s Get:63 http://ftpmaster.internal/ubuntu plucky/universe amd64 libnblib-gmx-dev amd64 2025.0-1 [26.2 kB] 104s Get:64 http://ftpmaster.internal/ubuntu plucky/universe amd64 openmpi-common all 5.0.6-4 [97.7 kB] 104s Get:65 http://ftpmaster.internal/ubuntu plucky/universe amd64 openmpi-bin amd64 5.0.6-4 [191 kB] 104s Get:66 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-mathjax all 2.7.9+dfsg-1 [5665 kB] 105s Get:67 http://ftpmaster.internal/ubuntu plucky/universe amd64 gromacs-data all 2025.0-1 [43.8 MB] 108s Get:68 http://ftpmaster.internal/ubuntu plucky/universe amd64 gromacs amd64 2025.0-1 [55.5 kB] 108s Get:69 http://ftpmaster.internal/ubuntu plucky/universe amd64 libgromacs-dev amd64 2025.0-1 [170 kB] 108s Get:70 http://ftpmaster.internal/ubuntu plucky/universe amd64 mpi-default-bin amd64 1.18 [2510 B] 108s Preconfiguring packages ... 108s Fetched 219 MB in 12s (17.7 MB/s) 108s Selecting previously unselected package isa-support:amd64. 108s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 108916 files and directories currently installed.) 108s Preparing to unpack .../isa-support_26_amd64.deb ... 108s Unpacking isa-support:amd64 (26) ... 108s Setting up isa-support:amd64 (26) ... 108s Selecting previously unselected package sse4.2-support. 108s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 108943 files and directories currently installed.) 108s Preparing to unpack .../00-sse4.2-support_26_amd64.deb ... 108s Unpacking sse4.2-support (26) ... 108s Selecting previously unselected package libisl23:amd64. 108s Preparing to unpack .../01-libisl23_0.27-1_amd64.deb ... 108s Unpacking libisl23:amd64 (0.27-1) ... 108s Selecting previously unselected package libmpc3:amd64. 108s Preparing to unpack .../02-libmpc3_1.3.1-1build2_amd64.deb ... 108s Unpacking libmpc3:amd64 (1.3.1-1build2) ... 108s Selecting previously unselected package cpp-14-x86-64-linux-gnu. 108s Preparing to unpack .../03-cpp-14-x86-64-linux-gnu_14.2.0-17ubuntu1_amd64.deb ... 108s Unpacking cpp-14-x86-64-linux-gnu (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package cpp-14. 109s Preparing to unpack .../04-cpp-14_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking cpp-14 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package cpp-x86-64-linux-gnu. 109s Preparing to unpack .../05-cpp-x86-64-linux-gnu_4%3a14.2.0-1ubuntu1_amd64.deb ... 109s Unpacking cpp-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 109s Selecting previously unselected package cpp. 109s Preparing to unpack .../06-cpp_4%3a14.2.0-1ubuntu1_amd64.deb ... 109s Unpacking cpp (4:14.2.0-1ubuntu1) ... 109s Selecting previously unselected package libcc1-0:amd64. 109s Preparing to unpack .../07-libcc1-0_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libcc1-0:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libgomp1:amd64. 109s Preparing to unpack .../08-libgomp1_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libgomp1:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libitm1:amd64. 109s Preparing to unpack .../09-libitm1_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libitm1:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libasan8:amd64. 109s Preparing to unpack .../10-libasan8_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libasan8:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package liblsan0:amd64. 109s Preparing to unpack .../11-liblsan0_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking liblsan0:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libtsan2:amd64. 109s Preparing to unpack .../12-libtsan2_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libtsan2:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libubsan1:amd64. 109s Preparing to unpack .../13-libubsan1_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libubsan1:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libhwasan0:amd64. 109s Preparing to unpack .../14-libhwasan0_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libhwasan0:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libquadmath0:amd64. 109s Preparing to unpack .../15-libquadmath0_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libquadmath0:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package libgcc-14-dev:amd64. 109s Preparing to unpack .../16-libgcc-14-dev_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking libgcc-14-dev:amd64 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package gcc-14-x86-64-linux-gnu. 109s Preparing to unpack .../17-gcc-14-x86-64-linux-gnu_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking gcc-14-x86-64-linux-gnu (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package gcc-14. 109s Preparing to unpack .../18-gcc-14_14.2.0-17ubuntu1_amd64.deb ... 109s Unpacking gcc-14 (14.2.0-17ubuntu1) ... 109s Selecting previously unselected package gcc-x86-64-linux-gnu. 109s Preparing to unpack .../19-gcc-x86-64-linux-gnu_4%3a14.2.0-1ubuntu1_amd64.deb ... 109s Unpacking gcc-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 110s Selecting previously unselected package gcc. 110s Preparing to unpack .../20-gcc_4%3a14.2.0-1ubuntu1_amd64.deb ... 110s Unpacking gcc (4:14.2.0-1ubuntu1) ... 110s Selecting previously unselected package libstdc++-14-dev:amd64. 110s Preparing to unpack .../21-libstdc++-14-dev_14.2.0-17ubuntu1_amd64.deb ... 110s Unpacking libstdc++-14-dev:amd64 (14.2.0-17ubuntu1) ... 110s Selecting previously unselected package g++-14-x86-64-linux-gnu. 110s Preparing to unpack .../22-g++-14-x86-64-linux-gnu_14.2.0-17ubuntu1_amd64.deb ... 110s Unpacking g++-14-x86-64-linux-gnu (14.2.0-17ubuntu1) ... 110s Selecting previously unselected package g++-14. 110s Preparing to unpack .../23-g++-14_14.2.0-17ubuntu1_amd64.deb ... 110s Unpacking g++-14 (14.2.0-17ubuntu1) ... 110s Selecting previously unselected package g++-x86-64-linux-gnu. 110s Preparing to unpack .../24-g++-x86-64-linux-gnu_4%3a14.2.0-1ubuntu1_amd64.deb ... 110s Unpacking g++-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 110s Selecting previously unselected package g++. 110s Preparing to unpack .../25-g++_4%3a14.2.0-1ubuntu1_amd64.deb ... 110s Unpacking g++ (4:14.2.0-1ubuntu1) ... 110s Selecting previously unselected package build-essential. 110s Preparing to unpack .../26-build-essential_12.10ubuntu1_amd64.deb ... 110s Unpacking build-essential (12.10ubuntu1) ... 110s Selecting previously unselected package fonts-mathjax. 110s Preparing to unpack .../27-fonts-mathjax_2.7.9+dfsg-1_all.deb ... 110s Unpacking fonts-mathjax (2.7.9+dfsg-1) ... 110s Selecting previously unselected package libllvm17t64:amd64. 110s Preparing to unpack .../28-libllvm17t64_1%3a17.0.6-20_amd64.deb ... 110s Unpacking libllvm17t64:amd64 (1:17.0.6-20) ... 111s Selecting previously unselected package libamd-comgr2:amd64. 111s Preparing to unpack .../29-libamd-comgr2_6.0+git20231212.4510c28+dfsg-3build2_amd64.deb ... 111s Unpacking libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3build2) ... 111s Selecting previously unselected package libhsakmt1:amd64. 111s Preparing to unpack .../30-libhsakmt1_5.7.0-1build1_amd64.deb ... 111s Unpacking libhsakmt1:amd64 (5.7.0-1build1) ... 111s Selecting previously unselected package libhsa-runtime64-1. 111s Preparing to unpack .../31-libhsa-runtime64-1_5.7.1-2build1_amd64.deb ... 111s Unpacking libhsa-runtime64-1 (5.7.1-2build1) ... 111s Selecting previously unselected package libamdhip64-5. 111s Preparing to unpack .../32-libamdhip64-5_5.7.1-5_amd64.deb ... 111s Unpacking libamdhip64-5 (5.7.1-5) ... 111s Selecting previously unselected package libblas3:amd64. 111s Preparing to unpack .../33-libblas3_3.12.1-2_amd64.deb ... 111s Unpacking libblas3:amd64 (3.12.1-2) ... 111s Selecting previously unselected package libevent-pthreads-2.1-7t64:amd64. 111s Preparing to unpack .../34-libevent-pthreads-2.1-7t64_2.1.12-stable-10_amd64.deb ... 111s Unpacking libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10) ... 111s Selecting previously unselected package libpsm-infinipath1. 111s Preparing to unpack .../35-libpsm-infinipath1_3.3+20.604758e7-6.3build1_amd64.deb ... 111s Unpacking libpsm-infinipath1 (3.3+20.604758e7-6.3build1) ... 111s Selecting previously unselected package libpsm2-2. 111s Preparing to unpack .../36-libpsm2-2_11.2.185-2.1_amd64.deb ... 111s Unpacking libpsm2-2 (11.2.185-2.1) ... 111s Selecting previously unselected package librdmacm1t64:amd64. 111s Preparing to unpack .../37-librdmacm1t64_55.0-1ubuntu1_amd64.deb ... 111s Unpacking librdmacm1t64:amd64 (55.0-1ubuntu1) ... 111s Selecting previously unselected package libfabric1:amd64. 111s Preparing to unpack .../38-libfabric1_1.17.0-3ubuntu1_amd64.deb ... 111s Unpacking libfabric1:amd64 (1.17.0-3ubuntu1) ... 111s Selecting previously unselected package libfftw3-double3:amd64. 111s Preparing to unpack .../39-libfftw3-double3_3.3.10-2fakesync1build1_amd64.deb ... 111s Unpacking libfftw3-double3:amd64 (3.3.10-2fakesync1build1) ... 111s Selecting previously unselected package libfftw3-long3:amd64. 111s Preparing to unpack .../40-libfftw3-long3_3.3.10-2fakesync1build1_amd64.deb ... 111s Unpacking libfftw3-long3:amd64 (3.3.10-2fakesync1build1) ... 111s Selecting previously unselected package libfftw3-quad3:amd64. 111s Preparing to unpack .../41-libfftw3-quad3_3.3.10-2fakesync1build1_amd64.deb ... 111s Unpacking libfftw3-quad3:amd64 (3.3.10-2fakesync1build1) ... 111s Selecting previously unselected package libfftw3-single3:amd64. 111s Preparing to unpack .../42-libfftw3-single3_3.3.10-2fakesync1build1_amd64.deb ... 111s Unpacking libfftw3-single3:amd64 (3.3.10-2fakesync1build1) ... 111s Selecting previously unselected package libfftw3-bin. 111s Preparing to unpack .../43-libfftw3-bin_3.3.10-2fakesync1build1_amd64.deb ... 111s Unpacking libfftw3-bin (3.3.10-2fakesync1build1) ... 111s Selecting previously unselected package libfftw3-dev:amd64. 111s Preparing to unpack .../44-libfftw3-dev_3.3.10-2fakesync1build1_amd64.deb ... 111s Unpacking libfftw3-dev:amd64 (3.3.10-2fakesync1build1) ... 111s Selecting previously unselected package libgfortran5:amd64. 111s Preparing to unpack .../45-libgfortran5_14.2.0-17ubuntu1_amd64.deb ... 111s Unpacking libgfortran5:amd64 (14.2.0-17ubuntu1) ... 112s Selecting previously unselected package libhwloc15:amd64. 112s Preparing to unpack .../46-libhwloc15_2.11.2-1build1_amd64.deb ... 112s Unpacking libhwloc15:amd64 (2.11.2-1build1) ... 112s Selecting previously unselected package liblapack3:amd64. 112s Preparing to unpack .../47-liblapack3_3.12.1-2_amd64.deb ... 112s Unpacking liblapack3:amd64 (3.12.1-2) ... 112s Selecting previously unselected package libmuparser2v5:amd64. 112s Preparing to unpack .../48-libmuparser2v5_2.3.4-1_amd64.deb ... 112s Unpacking libmuparser2v5:amd64 (2.3.4-1) ... 112s Selecting previously unselected package libmunge2:amd64. 112s Preparing to unpack .../49-libmunge2_0.5.16-1_amd64.deb ... 112s Unpacking libmunge2:amd64 (0.5.16-1) ... 112s Selecting previously unselected package libpciaccess0:amd64. 112s Preparing to unpack .../50-libpciaccess0_0.17-3build1_amd64.deb ... 112s Unpacking libpciaccess0:amd64 (0.17-3build1) ... 112s Selecting previously unselected package libxnvctrl0:amd64. 112s Preparing to unpack .../51-libxnvctrl0_510.47.03-0ubuntu4_amd64.deb ... 112s Unpacking libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... 112s Selecting previously unselected package ocl-icd-libopencl1:amd64. 112s Preparing to unpack .../52-ocl-icd-libopencl1_2.3.2-1build1_amd64.deb ... 112s Unpacking ocl-icd-libopencl1:amd64 (2.3.2-1build1) ... 112s Selecting previously unselected package libhwloc-plugins:amd64. 112s Preparing to unpack .../53-libhwloc-plugins_2.11.2-1build1_amd64.deb ... 112s Unpacking libhwloc-plugins:amd64 (2.11.2-1build1) ... 112s Selecting previously unselected package libpmix2t64:amd64. 112s Preparing to unpack .../54-libpmix2t64_5.0.6-3_amd64.deb ... 112s Unpacking libpmix2t64:amd64 (5.0.6-3) ... 112s Selecting previously unselected package libibumad3:amd64. 112s Preparing to unpack .../55-libibumad3_55.0-1ubuntu1_amd64.deb ... 112s Unpacking libibumad3:amd64 (55.0-1ubuntu1) ... 112s Selecting previously unselected package libibmad5:amd64. 112s Preparing to unpack .../56-libibmad5_55.0-1ubuntu1_amd64.deb ... 112s Unpacking libibmad5:amd64 (55.0-1ubuntu1) ... 112s Selecting previously unselected package libucx0:amd64. 112s Preparing to unpack .../57-libucx0_1.17.0+ds-3build1_amd64.deb ... 112s Unpacking libucx0:amd64 (1.17.0+ds-3build1) ... 112s Selecting previously unselected package libopenmpi40:amd64. 112s Preparing to unpack .../58-libopenmpi40_5.0.6-4_amd64.deb ... 112s Unpacking libopenmpi40:amd64 (5.0.6-4) ... 112s Selecting previously unselected package libgromacs10:amd64. 112s Preparing to unpack .../59-libgromacs10_2025.0-1_amd64.deb ... 112s Unpacking libgromacs10:amd64 (2025.0-1) ... 112s Selecting previously unselected package libnblib-gmx0:amd64. 113s Preparing to unpack .../60-libnblib-gmx0_2025.0-1_amd64.deb ... 113s Unpacking libnblib-gmx0:amd64 (2025.0-1) ... 113s Selecting previously unselected package libnblib-gmx-dev. 113s Preparing to unpack .../61-libnblib-gmx-dev_2025.0-1_amd64.deb ... 113s Unpacking libnblib-gmx-dev (2025.0-1) ... 113s Selecting previously unselected package openmpi-common. 113s Preparing to unpack .../62-openmpi-common_5.0.6-4_all.deb ... 113s Unpacking openmpi-common (5.0.6-4) ... 113s Selecting previously unselected package openmpi-bin. 113s Preparing to unpack .../63-openmpi-bin_5.0.6-4_amd64.deb ... 113s Unpacking openmpi-bin (5.0.6-4) ... 113s Selecting previously unselected package libjs-mathjax. 113s Preparing to unpack .../64-libjs-mathjax_2.7.9+dfsg-1_all.deb ... 113s Unpacking libjs-mathjax (2.7.9+dfsg-1) ... 114s Selecting previously unselected package gromacs-data. 114s Preparing to unpack .../65-gromacs-data_2025.0-1_all.deb ... 114s Unpacking gromacs-data (2025.0-1) ... 117s Selecting previously unselected package gromacs. 117s Preparing to unpack .../66-gromacs_2025.0-1_amd64.deb ... 117s Unpacking gromacs (2025.0-1) ... 117s Selecting previously unselected package libgromacs-dev. 117s Preparing to unpack .../67-libgromacs-dev_2025.0-1_amd64.deb ... 117s Unpacking libgromacs-dev (2025.0-1) ... 117s Selecting previously unselected package mpi-default-bin. 117s Preparing to unpack .../68-mpi-default-bin_1.18_amd64.deb ... 117s Unpacking mpi-default-bin (1.18) ... 117s Setting up libpciaccess0:amd64 (0.17-3build1) ... 117s Setting up fonts-mathjax (2.7.9+dfsg-1) ... 117s Setting up libjs-mathjax (2.7.9+dfsg-1) ... 117s Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10) ... 117s Setting up libibumad3:amd64 (55.0-1ubuntu1) ... 117s Setting up libibmad5:amd64 (55.0-1ubuntu1) ... 117s Setting up libgomp1:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... 117s Setting up libblas3:amd64 (3.12.1-2) ... 117s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 117s Setting up libmunge2:amd64 (0.5.16-1) ... 117s Setting up libllvm17t64:amd64 (1:17.0.6-20) ... 117s Setting up libquadmath0:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libhwloc15:amd64 (2.11.2-1build1) ... 117s Setting up libmpc3:amd64 (1.3.1-1build2) ... 117s Setting up libfftw3-double3:amd64 (3.3.10-2fakesync1build1) ... 117s Setting up libgfortran5:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libubsan1:amd64 (14.2.0-17ubuntu1) ... 117s Setting up ocl-icd-libopencl1:amd64 (2.3.2-1build1) ... 117s Setting up libhwasan0:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libasan8:amd64 (14.2.0-17ubuntu1) ... 117s Setting up sse4.2-support (26) ... 117s Setting up libpsm2-2 (11.2.185-2.1) ... 117s Setting up openmpi-common (5.0.6-4) ... 117s Setting up librdmacm1t64:amd64 (55.0-1ubuntu1) ... 117s Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3build2) ... 117s Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3build1) ... 117s update-alternatives: using /usr/lib/libpsm1/libpsm_infinipath.so.1.16 to provide /usr/lib/x86_64-linux-gnu/libpsm_infinipath.so.1 (libpsm_infinipath.so.1) in auto mode 117s Setting up libmuparser2v5:amd64 (2.3.4-1) ... 117s Setting up libtsan2:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libisl23:amd64 (0.27-1) ... 117s Setting up libcc1-0:amd64 (14.2.0-17ubuntu1) ... 117s Setting up liblsan0:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libhsakmt1:amd64 (5.7.0-1build1) ... 117s Setting up libitm1:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libfabric1:amd64 (1.17.0-3ubuntu1) ... 117s Setting up gromacs-data (2025.0-1) ... 117s Setting up liblapack3:amd64 (3.12.1-2) ... 117s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 117s Setting up libfftw3-single3:amd64 (3.3.10-2fakesync1build1) ... 117s Setting up libfftw3-long3:amd64 (3.3.10-2fakesync1build1) ... 117s Setting up libhwloc-plugins:amd64 (2.11.2-1build1) ... 117s Setting up libfftw3-quad3:amd64 (3.3.10-2fakesync1build1) ... 117s Setting up cpp-14-x86-64-linux-gnu (14.2.0-17ubuntu1) ... 117s Setting up libpmix2t64:amd64 (5.0.6-3) ... 117s Setting up cpp-14 (14.2.0-17ubuntu1) ... 117s Setting up libhsa-runtime64-1 (5.7.1-2build1) ... 117s Setting up libgcc-14-dev:amd64 (14.2.0-17ubuntu1) ... 117s Setting up libstdc++-14-dev:amd64 (14.2.0-17ubuntu1) ... 117s Setting up cpp-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 117s Setting up libfftw3-bin (3.3.10-2fakesync1build1) ... 117s Setting up libamdhip64-5 (5.7.1-5) ... 117s Setting up cpp (4:14.2.0-1ubuntu1) ... 117s Setting up gcc-14-x86-64-linux-gnu (14.2.0-17ubuntu1) ... 117s Setting up libfftw3-dev:amd64 (3.3.10-2fakesync1build1) ... 117s Setting up libucx0:amd64 (1.17.0+ds-3build1) ... 117s Setting up gcc-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 117s Setting up gcc-14 (14.2.0-17ubuntu1) ... 117s Setting up g++-14-x86-64-linux-gnu (14.2.0-17ubuntu1) ... 117s Setting up g++-x86-64-linux-gnu (4:14.2.0-1ubuntu1) ... 117s Setting up g++-14 (14.2.0-17ubuntu1) ... 117s Setting up libopenmpi40:amd64 (5.0.6-4) ... 117s Setting up gcc (4:14.2.0-1ubuntu1) ... 117s Setting up g++ (4:14.2.0-1ubuntu1) ... 117s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 117s Setting up libgromacs10:amd64 (2025.0-1) ... 117s Setting up libgromacs-dev (2025.0-1) ... 117s Setting up build-essential (12.10ubuntu1) ... 117s Setting up libnblib-gmx0:amd64 (2025.0-1) ... 117s Setting up openmpi-bin (5.0.6-4) ... 117s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 117s update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist 117s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 117s Setting up libnblib-gmx-dev (2025.0-1) ... 117s Setting up mpi-default-bin (1.18) ... 117s Setting up gromacs (2025.0-1) ... 117s Processing triggers for man-db (2.13.0-1) ... 118s Processing triggers for libc-bin (2.41-1ubuntu1) ... 120s autopkgtest [20:03:57]: test gromacs-regressiontests: [----------------------- 120s ======================================================== 120s Starting regression tests: basic build, single precision 120s ======================================================== 120s Testing acetonitrilRF . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/topol -maxwarn 10 >grompp.out 2>grompp.err 120s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 120s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 120s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 120s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 120s PASSED but check mdp file differences 120s Testing aminoacids . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/topol -maxwarn 10 >grompp.out 2>grompp.err 120s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 120s gmx mdrun -notunepme >mdrun.out 2>&1 121s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 121s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 121s PASSED but check mdp file differences 121s Testing argon . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/topol -maxwarn 10 >grompp.out 2>grompp.err 121s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 121s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 121s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 121s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 121s PASSED but check mdp file differences 121s Testing awh_multibias . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/index >grompp.out 2>grompp.err 121s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 121s gmx mdrun -notunepme -cpi /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1 121s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_s.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 121s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 121s PASSED but check mdp file differences 121s Testing awh_multidim . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/index >grompp.out 2>grompp.err 121s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 121s gmx mdrun -notunepme >mdrun.out 2>&1 121s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 121s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 121s PASSED but check mdp file differences 121s Testing butane . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/topol -maxwarn 10 >grompp.out 2>grompp.err 121s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 121s gmx mdrun -notunepme >mdrun.out 2>&1 121s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 121s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 121s PASSED but check mdp file differences 121s Testing cbt . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/topol -maxwarn 10 >grompp.out 2>grompp.err 121s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 121s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 121s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 121s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 121s PASSED but check mdp file differences 121s Testing dd121 . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/topol -maxwarn 10 >grompp.out 2>grompp.err 121s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 121s gmx mdrun -ntmpi 12 -notunepme >mdrun.out 2>&1 137s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 137s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 137s PASSED but check mdp file differences 137s Testing dec+water . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/topol -maxwarn 10 >grompp.out 2>grompp.err 137s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 137s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 137s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 137s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 137s PASSED but check mdp file differences 137s Testing distance_restraints . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 137s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 137s gmx mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 137s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 137s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 137s PASSED but check mdp file differences 137s Testing ethyleenglycol . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/topol -maxwarn 10 >grompp.out 2>grompp.err 137s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 137s gmx mdrun -notunepme >mdrun.out 2>&1 137s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 137s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 137s PASSED but check mdp file differences 137s Testing field . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 138s gmx mdrun -notunepme >mdrun.out 2>&1 138s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 138s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 138s PASSED but check mdp file differences 138s Testing nacl . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 138s gmx mdrun -notunepme >mdrun.out 2>&1 138s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 138s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 138s PASSED but check mdp file differences 138s Testing nbnxn-energy-groups . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 138s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 139s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 139s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 139s PASSED but check mdp file differences 139s Testing nbnxn-free-energy . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/topol -maxwarn 10 >grompp.out 2>grompp.err 139s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 139s gmx mdrun -notunepme >mdrun.out 2>&1 139s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 139s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 139s PASSED but check mdp file differences 139s Testing nbnxn-free-energy-vv . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/topol -maxwarn 10 >grompp.out 2>grompp.err 139s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 139s gmx mdrun -notunepme >mdrun.out 2>&1 139s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 139s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 139s PASSED but check mdp file differences 139s Testing nbnxn-ljpme-geometric . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 139s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 139s gmx mdrun -notunepme >mdrun.out 2>&1 140s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 140s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 140s PASSED but check mdp file differences 140s Testing nbnxn-ljpme-LB . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/topol -maxwarn 10 >grompp.out 2>grompp.err 140s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 140s gmx mdrun -notunepme >mdrun.out 2>&1 141s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 141s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 141s PASSED but check mdp file differences 141s Testing nbnxn-ljpme-LB-geometric . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 141s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 141s gmx mdrun -notunepme >mdrun.out 2>&1 142s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 142s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 142s PASSED but check mdp file differences 142s Testing nbnxn-vdw-force-switch . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 142s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 142s gmx mdrun -notunepme >mdrun.out 2>&1 142s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 142s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 142s PASSED but check mdp file differences 142s Testing nbnxn-vdw-potential-switch . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 142s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 142s gmx mdrun -notunepme >mdrun.out 2>&1 143s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 143s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 143s PASSED but check mdp file differences 143s Testing nbnxn-vdw-potential-switch-argon . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/topol -maxwarn 10 >grompp.out 2>grompp.err 143s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 143s gmx mdrun -notunepme >mdrun.out 2>&1 143s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 143s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 143s PASSED but check mdp file differences 143s Testing nbnxn_pme . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/topol -maxwarn 10 >grompp.out 2>grompp.err 143s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 143s gmx mdrun -notunepme >mdrun.out 2>&1 143s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 143s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 143s PASSED but check mdp file differences 143s Testing nbnxn_pme_order5 . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/topol -maxwarn 10 >grompp.out 2>grompp.err 143s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 143s gmx mdrun -notunepme >mdrun.out 2>&1 144s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 144s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 144s PASSED but check mdp file differences 144s Testing nbnxn_pme_order6 . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/topol -maxwarn 10 >grompp.out 2>grompp.err 144s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 144s gmx mdrun -notunepme >mdrun.out 2>&1 144s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 144s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 144s PASSED but check mdp file differences 144s Testing nbnxn_rf . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/topol -maxwarn 10 >grompp.out 2>grompp.err 144s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 144s gmx mdrun -notunepme >mdrun.out 2>&1 144s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 144s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 144s PASSED but check mdp file differences 144s Testing nbnxn_rzero . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/topol -maxwarn 10 >grompp.out 2>grompp.err 144s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 144s gmx mdrun -notunepme >mdrun.out 2>&1 144s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 144s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 144s PASSED but check mdp file differences 144s Testing nbnxn_vsite . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/topol -maxwarn 10 >grompp.out 2>grompp.err 144s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 144s gmx mdrun -ntmpi 6 -notunepme >mdrun.out 2>&1 151s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 151s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 151s PASSED but check mdp file differences 151s Testing nst_mismatch . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/topol -maxwarn 10 >grompp.out 2>grompp.err 151s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 151s gmx mdrun -notunepme >mdrun.out 2>&1 151s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 151s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 151s PASSED but check mdp file differences 151s Testing octahedron . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/topol -maxwarn 10 >grompp.out 2>grompp.err 151s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 151s gmx mdrun -notunepme >mdrun.out 2>&1 152s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 152s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 152s PASSED but check mdp file differences 152s Testing orientation-restraints . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 152s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 152s gmx mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 156s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 156s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 156s PASSED but check mdp file differences 156s Testing position-restraints . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 156s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 156s gmx mdrun -notunepme >mdrun.out 2>&1 156s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 156s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 156s PASSED but check mdp file differences 156s Testing pr-vrescale . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/topol -maxwarn 10 >grompp.out 2>grompp.err 156s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 156s gmx mdrun -notunepme >mdrun.out 2>&1 156s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 156s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 156s PASSED but check mdp file differences 156s Testing pull_constraint . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/index >grompp.out 2>grompp.err 157s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 157s gmx mdrun -notunepme >mdrun.out 2>&1 157s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 157s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 157s PASSED but check mdp file differences 157s Testing pull_cylinder . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/index >grompp.out 2>grompp.err 157s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 157s gmx mdrun -notunepme >mdrun.out 2>&1 157s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 157s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 157s PASSED but check mdp file differences 157s Testing pull_geometry_angle . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/index >grompp.out 2>grompp.err 157s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 157s gmx mdrun -notunepme >mdrun.out 2>&1 157s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 157s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 157s PASSED but check mdp file differences 157s Testing pull_geometry_angle-axis . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/index >grompp.out 2>grompp.err 157s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 157s gmx mdrun -notunepme >mdrun.out 2>&1 158s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 158s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 158s PASSED but check mdp file differences 158s Testing pull_geometry_dihedral . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/index >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 158s gmx mdrun -notunepme >mdrun.out 2>&1 158s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 158s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 158s PASSED but check mdp file differences 158s Testing reb . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/topol -maxwarn 10 >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 158s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 158s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 158s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 158s PASSED but check mdp file differences 158s Testing sw . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/topol -maxwarn 10 >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 158s gmx mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 159s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 159s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 159s PASSED but check mdp file differences 159s Testing swap_x . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/index >grompp.out 2>grompp.err 159s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 159s gmx mdrun -notunepme >mdrun.out 2>&1 160s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 160s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 160s PASSED but check mdp file differences 160s Testing swap_y . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/index >grompp.out 2>grompp.err 160s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 160s gmx mdrun -notunepme >mdrun.out 2>&1 161s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 161s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 161s PASSED but check mdp file differences 161s Testing swap_z . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/index >grompp.out 2>grompp.err 161s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 161s gmx mdrun -notunepme >mdrun.out 2>&1 162s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 162s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 162s PASSED but check mdp file differences 162s Testing tip4p . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/topol -maxwarn 10 >grompp.out 2>grompp.err 162s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 162s gmx mdrun -notunepme >mdrun.out 2>&1 162s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 162s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 162s PASSED but check mdp file differences 162s Testing tip4p_continue . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/topol -maxwarn 10 >grompp.out 2>grompp.err 162s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 162s gmx mdrun -notunepme -cpi /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1 162s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_s.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 162s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 162s PASSED but check mdp file differences 162s Testing tip4pflex . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/topol -maxwarn 10 >grompp.out 2>grompp.err 162s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 163s gmx mdrun -notunepme >mdrun.out 2>&1 163s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 163s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 163s PASSED but check mdp file differences 163s Testing urea . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/topol -maxwarn 10 >grompp.out 2>grompp.err 163s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 163s gmx mdrun -notunepme >mdrun.out 2>&1 163s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 163s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 163s PASSED but check mdp file differences 163s Testing walls . . . gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/topol -maxwarn 10 >grompp.out 2>grompp.err 163s gmx check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 163s gmx mdrun -notunepme >mdrun.out 2>&1 163s gmx check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 163s gmx check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 163s PASSED but check mdp file differences 163s All 48 complex tests PASSED 163s All 0 extra tests PASSED 163s Testing linfix . . . 163s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/topol -maxwarn 2 >grompp.out 2>grompp.err 163s echo 0 | gmx make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err 163s gmx mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1 164s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0 164s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0.05 164s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 1e-06 164s Testing linacc . . . 164s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/topol -maxwarn 2 >grompp.out 2>grompp.err 164s echo 0 | gmx make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/eigenvec.trr -outfrq 2 -linacc 1 -accdir +1 -o sam.edi 1>make_edi.out 2>make_edi.err 164s gmx mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1 164s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0 164s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.005 164s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.001 164s Checking monotonicity for column 2 of file linacc.xvg ... values of column 2 are increasing monotonically. 164s Testing radfix . . . 164s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/topol -maxwarn 2 >grompp.out 2>grompp.err 164s echo 0 | gmx make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/eigenvec.trr -outfrq 1 -radfix 1-2 -radstep 0.002 -o sam.edi 1>make_edi.out 2>make_edi.err 164s gmx mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1 164s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 164s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0.05 164s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 164s Checking radius for file radfix.xvg ... all values within tolerance of 1e-05 164s Testing radacc . . . 164s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/topol -maxwarn 2 >grompp.out 2>grompp.err 164s echo 0 | gmx make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/eigenvec.trr -outfrq 3 -radacc 1-2 -o sam.edi 1>make_edi.out 2>make_edi.err 164s gmx mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1 164s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0 164s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0.05 164s Checking radius for file radacc.xvg ... all values within tolerance of 1e-05 164s Checking monotonicity for column 4 of file radacc.xvg ... values of column 4 are increasing monotonically. 164s Testing radcon . . . 164s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/topol -maxwarn 2 >grompp.out 2>grompp.err 164s echo 0 0 | gmx make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/eigenvec.trr -outfrq 1 -radcon 1-2 -tar /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/target.pdb -o sam.edi 1>make_edi.out 2>make_edi.err 164s gmx mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1 164s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0 164s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0.05 164s Checking radius for file radcon.xvg ... all values within tolerance of 1e-05 164s Checking monotonicity for column 4 of file radcon.xvg ... values of column 4 are decreasing monotonically. 164s Testing flooding1 . . . 164s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/topol -maxwarn 2 >grompp.out 2>grompp.err 164s gmx mdrun -ei /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1 164s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 0 164s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 164s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 164s Comparing column #3 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 164s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 164s Comparing column #5 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 164s Comparing column #6 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 164s Comparing column #7 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 164s Testing flooding2 . . . 164s gmx grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/topol -maxwarn 2 >grompp.out 2>grompp.err 165s gmx mdrun -ei /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1 165s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0 165s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.05 165s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 165s Comparing column #3 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 165s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 165s Comparing column #5 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 165s Comparing column #6 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 165s Comparing column #7 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 165s All 7 essential dynamics tests PASSED 165s ======================================================== 165s Starting regression tests: basic build, double precision 165s ======================================================== 165s Testing acetonitrilRF . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/topol -maxwarn 10 >grompp.out 2>grompp.err 165s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 165s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 165s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 165s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 165s PASSED but check mdp file differences 165s Testing aminoacids . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/topol -maxwarn 10 >grompp.out 2>grompp.err 165s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 165s gmx_d mdrun -notunepme >mdrun.out 2>&1 166s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 166s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 166s PASSED but check mdp file differences 166s Testing argon . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/topol -maxwarn 10 >grompp.out 2>grompp.err 166s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 166s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 166s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 166s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 166s PASSED but check mdp file differences 166s Testing awh_multibias . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/index >grompp.out 2>grompp.err 166s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 166s gmx_d mdrun -notunepme -cpi /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1 166s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_d.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 166s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_d.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 166s PASSED but check mdp file differences 166s Testing awh_multidim . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/index >grompp.out 2>grompp.err 166s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 166s gmx_d mdrun -notunepme >mdrun.out 2>&1 166s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 166s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 166s PASSED but check mdp file differences 166s Testing butane . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/topol -maxwarn 10 >grompp.out 2>grompp.err 166s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 166s gmx_d mdrun -notunepme >mdrun.out 2>&1 166s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 166s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 166s PASSED but check mdp file differences 166s Testing cbt . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/topol -maxwarn 10 >grompp.out 2>grompp.err 166s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 166s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 166s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 166s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 166s PASSED but check mdp file differences 166s Testing dd121 . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/topol -maxwarn 10 >grompp.out 2>grompp.err 166s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 166s gmx_d mdrun -ntmpi 12 -notunepme >mdrun.out 2>&1 182s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 182s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 182s PASSED but check mdp file differences 182s Testing dec+water . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/topol -maxwarn 10 >grompp.out 2>grompp.err 182s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 182s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 182s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 182s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 182s PASSED but check mdp file differences 182s Testing distance_restraints . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 182s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 182s gmx_d mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 182s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 182s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 182s PASSED but check mdp file differences 182s Testing ethyleenglycol . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/topol -maxwarn 10 >grompp.out 2>grompp.err 182s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 182s gmx_d mdrun -notunepme >mdrun.out 2>&1 182s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 182s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 182s PASSED but check mdp file differences 182s Testing field . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/topol -maxwarn 10 >grompp.out 2>grompp.err 182s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 182s gmx_d mdrun -notunepme >mdrun.out 2>&1 182s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 182s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 182s PASSED but check mdp file differences 182s Testing nacl . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/topol -maxwarn 10 >grompp.out 2>grompp.err 183s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 183s gmx_d mdrun -notunepme >mdrun.out 2>&1 183s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 183s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 183s PASSED but check mdp file differences 183s Testing nbnxn-energy-groups . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/topol -maxwarn 10 >grompp.out 2>grompp.err 183s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 183s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 184s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 184s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 184s PASSED but check mdp file differences 184s Testing nbnxn-free-energy . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/topol -maxwarn 10 >grompp.out 2>grompp.err 184s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 184s gmx_d mdrun -notunepme >mdrun.out 2>&1 184s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 184s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 184s PASSED but check mdp file differences 184s Testing nbnxn-free-energy-vv . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/topol -maxwarn 10 >grompp.out 2>grompp.err 184s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 184s gmx_d mdrun -notunepme >mdrun.out 2>&1 184s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 184s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 184s PASSED but check mdp file differences 184s Testing nbnxn-ljpme-geometric . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 184s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 184s gmx_d mdrun -notunepme >mdrun.out 2>&1 185s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 185s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 185s PASSED but check mdp file differences 185s Testing nbnxn-ljpme-LB . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/topol -maxwarn 10 >grompp.out 2>grompp.err 185s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 185s gmx_d mdrun -notunepme >mdrun.out 2>&1 186s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 186s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 186s PASSED but check mdp file differences 186s Testing nbnxn-ljpme-LB-geometric . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 186s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 186s gmx_d mdrun -notunepme >mdrun.out 2>&1 187s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 187s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 187s PASSED but check mdp file differences 187s Testing nbnxn-vdw-force-switch . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 187s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 187s gmx_d mdrun -notunepme >mdrun.out 2>&1 187s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 187s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 187s PASSED but check mdp file differences 187s Testing nbnxn-vdw-potential-switch . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 188s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 188s gmx_d mdrun -notunepme >mdrun.out 2>&1 188s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 188s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 188s PASSED but check mdp file differences 188s Testing nbnxn-vdw-potential-switch-argon . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/topol -maxwarn 10 >grompp.out 2>grompp.err 188s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 188s gmx_d mdrun -notunepme >mdrun.out 2>&1 188s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 188s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 188s PASSED but check mdp file differences 188s Testing nbnxn_pme . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/topol -maxwarn 10 >grompp.out 2>grompp.err 188s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 188s gmx_d mdrun -notunepme >mdrun.out 2>&1 188s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 188s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 188s PASSED but check mdp file differences 188s Testing nbnxn_pme_order5 . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/topol -maxwarn 10 >grompp.out 2>grompp.err 188s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 188s gmx_d mdrun -notunepme >mdrun.out 2>&1 189s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 189s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 189s PASSED but check mdp file differences 189s Testing nbnxn_pme_order6 . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/topol -maxwarn 10 >grompp.out 2>grompp.err 189s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 189s gmx_d mdrun -notunepme >mdrun.out 2>&1 189s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 189s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 189s PASSED but check mdp file differences 189s Testing nbnxn_rf . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/topol -maxwarn 10 >grompp.out 2>grompp.err 189s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 189s gmx_d mdrun -notunepme >mdrun.out 2>&1 189s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 189s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 189s PASSED but check mdp file differences 189s Testing nbnxn_rzero . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/topol -maxwarn 10 >grompp.out 2>grompp.err 189s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 189s gmx_d mdrun -notunepme >mdrun.out 2>&1 189s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 189s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 189s PASSED but check mdp file differences 189s Testing nbnxn_vsite . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/topol -maxwarn 10 >grompp.out 2>grompp.err 189s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 189s gmx_d mdrun -ntmpi 6 -notunepme >mdrun.out 2>&1 196s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 196s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 196s PASSED but check mdp file differences 196s Testing nst_mismatch . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/topol -maxwarn 10 >grompp.out 2>grompp.err 196s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 196s gmx_d mdrun -notunepme >mdrun.out 2>&1 197s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 197s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 197s PASSED but check mdp file differences 197s Testing octahedron . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/topol -maxwarn 10 >grompp.out 2>grompp.err 197s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 197s gmx_d mdrun -notunepme >mdrun.out 2>&1 197s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 197s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 197s PASSED but check mdp file differences 197s Testing orientation-restraints . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 197s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 197s gmx_d mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 201s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 201s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 201s PASSED but check mdp file differences 201s Testing position-restraints . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 201s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 201s gmx_d mdrun -notunepme >mdrun.out 2>&1 201s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 202s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 202s PASSED but check mdp file differences 202s Testing pr-vrescale . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/topol -maxwarn 10 >grompp.out 2>grompp.err 202s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 202s gmx_d mdrun -notunepme >mdrun.out 2>&1 202s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 202s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 202s PASSED but check mdp file differences 202s Testing pull_constraint . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/index >grompp.out 2>grompp.err 202s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 202s gmx_d mdrun -notunepme >mdrun.out 2>&1 202s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 202s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 202s PASSED but check mdp file differences 202s Testing pull_cylinder . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/index >grompp.out 2>grompp.err 202s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 202s gmx_d mdrun -notunepme >mdrun.out 2>&1 202s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 202s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 202s PASSED but check mdp file differences 202s Testing pull_geometry_angle . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/index >grompp.out 2>grompp.err 203s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 203s gmx_d mdrun -notunepme >mdrun.out 2>&1 203s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 203s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 203s PASSED but check mdp file differences 203s Testing pull_geometry_angle-axis . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/index >grompp.out 2>grompp.err 203s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 203s gmx_d mdrun -notunepme >mdrun.out 2>&1 203s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 203s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 203s PASSED but check mdp file differences 203s Testing pull_geometry_dihedral . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/index >grompp.out 2>grompp.err 203s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 203s gmx_d mdrun -notunepme >mdrun.out 2>&1 204s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 204s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 204s PASSED but check mdp file differences 204s Testing reb . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/topol -maxwarn 10 >grompp.out 2>grompp.err 204s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 204s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 204s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 204s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 204s PASSED but check mdp file differences 204s Testing sw . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/topol -maxwarn 10 >grompp.out 2>grompp.err 204s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 204s gmx_d mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 204s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 204s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 204s PASSED but check mdp file differences 204s Testing swap_x . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/index >grompp.out 2>grompp.err 205s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 205s gmx_d mdrun -notunepme >mdrun.out 2>&1 205s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 205s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 205s PASSED but check mdp file differences 205s Testing swap_y . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/index >grompp.out 2>grompp.err 206s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 206s gmx_d mdrun -notunepme >mdrun.out 2>&1 207s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 207s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 207s PASSED but check mdp file differences 207s Testing swap_z . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/index >grompp.out 2>grompp.err 207s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 207s gmx_d mdrun -notunepme >mdrun.out 2>&1 208s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 208s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 208s PASSED but check mdp file differences 208s Testing tip4p . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/topol -maxwarn 10 >grompp.out 2>grompp.err 208s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 208s gmx_d mdrun -notunepme >mdrun.out 2>&1 208s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 208s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 208s PASSED but check mdp file differences 208s Testing tip4p_continue . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/topol -maxwarn 10 >grompp.out 2>grompp.err 209s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 209s gmx_d mdrun -notunepme -cpi /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1 209s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_d.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 209s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_d.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 209s PASSED but check mdp file differences 209s Testing tip4pflex . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/topol -maxwarn 10 >grompp.out 2>grompp.err 209s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 209s gmx_d mdrun -notunepme >mdrun.out 2>&1 209s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 209s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 209s PASSED but check mdp file differences 209s Testing urea . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/topol -maxwarn 10 >grompp.out 2>grompp.err 209s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 209s gmx_d mdrun -notunepme >mdrun.out 2>&1 209s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 209s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 209s PASSED but check mdp file differences 209s Testing walls . . . gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/topol -maxwarn 10 >grompp.out 2>grompp.err 210s gmx_d check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 210s gmx_d mdrun -notunepme >mdrun.out 2>&1 210s gmx_d check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 210s gmx_d check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 210s PASSED but check mdp file differences 210s All 48 complex tests PASSED 210s All 0 extra tests PASSED 210s Testing linfix . . . 210s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/topol -maxwarn 2 >grompp.out 2>grompp.err 210s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err 210s gmx_d mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1 210s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0 210s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0.05 210s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 1e-06 210s Testing linacc . . . 210s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/topol -maxwarn 2 >grompp.out 2>grompp.err 210s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/eigenvec.trr -outfrq 2 -linacc 1 -accdir +1 -o sam.edi 1>make_edi.out 2>make_edi.err 210s gmx_d mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1 210s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0 210s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.005 210s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.001 210s Checking monotonicity for column 2 of file linacc.xvg ... values of column 2 are increasing monotonically. 210s Testing radfix . . . 210s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/topol -maxwarn 2 >grompp.out 2>grompp.err 210s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/eigenvec.trr -outfrq 1 -radfix 1-2 -radstep 0.002 -o sam.edi 1>make_edi.out 2>make_edi.err 210s gmx_d mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1 210s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 210s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0.05 210s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 210s Checking radius for file radfix.xvg ... all values within tolerance of 1e-05 210s Testing radacc . . . 210s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/topol -maxwarn 2 >grompp.out 2>grompp.err 210s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/eigenvec.trr -outfrq 3 -radacc 1-2 -o sam.edi 1>make_edi.out 2>make_edi.err 210s gmx_d mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1 210s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0 210s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0.05 210s Checking radius for file radacc.xvg ... all values within tolerance of 1e-05 210s Checking monotonicity for column 4 of file radacc.xvg ... values of column 4 are increasing monotonically. 210s Testing radcon . . . 210s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/topol -maxwarn 2 >grompp.out 2>grompp.err 210s echo 0 0 | gmx_d make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/eigenvec.trr -outfrq 1 -radcon 1-2 -tar /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/target.pdb -o sam.edi 1>make_edi.out 2>make_edi.err 210s gmx_d mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1 210s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0 210s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0.05 210s Checking radius for file radcon.xvg ... all values within tolerance of 1e-05 210s Checking monotonicity for column 4 of file radcon.xvg ... values of column 4 are decreasing monotonically. 210s Testing flooding1 . . . 210s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/topol -maxwarn 2 >grompp.out 2>grompp.err 211s gmx_d mdrun -ei /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1 211s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 0 211s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 211s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 211s Comparing column #3 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 211s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 211s Comparing column #5 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 211s Comparing column #6 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 211s Comparing column #7 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 211s Testing flooding2 . . . 211s gmx_d grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/topol -maxwarn 2 >grompp.out 2>grompp.err 211s gmx_d mdrun -ei /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1 212s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0 212s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.05 212s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 212s Comparing column #3 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 212s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 212s Comparing column #5 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 212s Comparing column #6 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 212s Comparing column #7 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 212s All 7 essential dynamics tests PASSED 212s ============================================================= 212s Starting regression tests: MPI build, single precision (only) 212s ============================================================= 212s Will test on 4 MPI ranks (if possible) 213s Testing acetonitrilRF . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/topol -maxwarn 10 >grompp.out 2>grompp.err 214s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 214s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 214s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 215s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/acetonitrilRF/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 215s PASSED but check mdp file differences 215s Testing aminoacids . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/topol -maxwarn 10 >grompp.out 2>grompp.err 215s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 216s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids gmx_mpi mdrun -notunepme >mdrun.out 2>&1 217s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 217s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/aminoacids/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 217s PASSED but check mdp file differences 217s Testing argon . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/topol -maxwarn 10 >grompp.out 2>grompp.err 218s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 218s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 218s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 218s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/argon/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 219s PASSED but check mdp file differences 219s Testing awh_multibias . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/index >grompp.out 2>grompp.err 219s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 219s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias gmx_mpi mdrun -notunepme -cpi /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1 220s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_s.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 220s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multibias/reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 220s PASSED but check mdp file differences 220s Testing awh_multidim . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/index >grompp.out 2>grompp.err 221s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 221s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim gmx_mpi mdrun -notunepme >mdrun.out 2>&1 221s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 222s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/awh_multidim/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 222s PASSED but check mdp file differences 222s Testing butane . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/topol -maxwarn 10 >grompp.out 2>grompp.err 222s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 222s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane gmx_mpi mdrun -notunepme >mdrun.out 2>&1 223s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 223s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/butane/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 223s PASSED but check mdp file differences 223s Testing cbt . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/topol -maxwarn 10 >grompp.out 2>grompp.err 224s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 224s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 224s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 225s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/cbt/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 225s PASSED but check mdp file differences 225s Testing dd121 . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/topol -maxwarn 10 >grompp.out 2>grompp.err 225s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 225s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1 226s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 227s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dd121/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 227s PASSED but check mdp file differences 227s Testing dec+water . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/topol -maxwarn 10 >grompp.out 2>grompp.err 227s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 228s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 228s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 228s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/dec+water/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 229s PASSED but check mdp file differences 229s Testing distance_restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 229s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 229s mpirun -np 1 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 230s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 230s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/distance_restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 230s PASSED but check mdp file differences 230s Testing ethyleenglycol . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/topol -maxwarn 10 >grompp.out 2>grompp.err 230s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 231s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol gmx_mpi mdrun -notunepme >mdrun.out 2>&1 231s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 231s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/ethyleenglycol/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 232s PASSED but check mdp file differences 232s Testing field . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/topol -maxwarn 10 >grompp.out 2>grompp.err 232s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 232s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field gmx_mpi mdrun -notunepme >mdrun.out 2>&1 233s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 233s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/field/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 233s PASSED but check mdp file differences 233s Testing nacl . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/topol -maxwarn 10 >grompp.out 2>grompp.err 234s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 234s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl gmx_mpi mdrun -notunepme >mdrun.out 2>&1 235s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 236s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nacl/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 236s PASSED but check mdp file differences 236s Testing nbnxn-energy-groups . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/topol -maxwarn 10 >grompp.out 2>grompp.err 236s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 236s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 237s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 238s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-energy-groups/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 238s PASSED but check mdp file differences 238s Testing nbnxn-free-energy . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/topol -maxwarn 10 >grompp.out 2>grompp.err 238s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 239s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy gmx_mpi mdrun -notunepme >mdrun.out 2>&1 239s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 240s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 240s PASSED but check mdp file differences 240s Testing nbnxn-free-energy-vv . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/topol -maxwarn 10 >grompp.out 2>grompp.err 240s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 241s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv gmx_mpi mdrun -notunepme >mdrun.out 2>&1 242s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 242s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 242s PASSED but check mdp file differences 242s Testing nbnxn-ljpme-geometric . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 242s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 243s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1 244s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 244s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 244s PASSED but check mdp file differences 244s Testing nbnxn-ljpme-LB . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/topol -maxwarn 10 >grompp.out 2>grompp.err 244s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 245s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB gmx_mpi mdrun -notunepme >mdrun.out 2>&1 248s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 248s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 248s PASSED but check mdp file differences 248s Testing nbnxn-ljpme-LB-geometric . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 248s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 249s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1 252s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 252s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 252s PASSED but check mdp file differences 252s Testing nbnxn-vdw-force-switch . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 252s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 253s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1 254s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 254s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 254s PASSED but check mdp file differences 254s Testing nbnxn-vdw-potential-switch . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 255s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 255s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1 256s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 256s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 256s PASSED but check mdp file differences 256s Testing nbnxn-vdw-potential-switch-argon . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/topol -maxwarn 10 >grompp.out 2>grompp.err 257s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 257s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon gmx_mpi mdrun -notunepme >mdrun.out 2>&1 257s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 258s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 258s PASSED but check mdp file differences 258s Testing nbnxn_pme . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/topol -maxwarn 10 >grompp.out 2>grompp.err 258s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 258s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1 259s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 260s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 260s PASSED but check mdp file differences 260s Testing nbnxn_pme_order5 . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/topol -maxwarn 10 >grompp.out 2>grompp.err 260s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 261s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1 261s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 262s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order5/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 262s PASSED but check mdp file differences 262s Testing nbnxn_pme_order6 . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/topol -maxwarn 10 >grompp.out 2>grompp.err 262s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 263s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1 264s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 264s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_pme_order6/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 264s PASSED but check mdp file differences 264s Testing nbnxn_rf . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/topol -maxwarn 10 >grompp.out 2>grompp.err 264s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 265s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1 265s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 265s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rf/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 266s PASSED but check mdp file differences 266s Testing nbnxn_rzero . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/topol -maxwarn 10 >grompp.out 2>grompp.err 266s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 266s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero gmx_mpi mdrun -notunepme >mdrun.out 2>&1 267s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 267s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_rzero/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 267s PASSED but check mdp file differences 267s Testing nbnxn_vsite . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/topol -maxwarn 10 >grompp.out 2>grompp.err 267s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 268s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1 269s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 269s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nbnxn_vsite/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 269s PASSED but check mdp file differences 269s Testing nst_mismatch . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/topol -maxwarn 10 >grompp.out 2>grompp.err 270s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 270s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch gmx_mpi mdrun -notunepme >mdrun.out 2>&1 271s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 271s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/nst_mismatch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 271s PASSED but check mdp file differences 271s Testing octahedron . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/topol -maxwarn 10 >grompp.out 2>grompp.err 272s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 272s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1 273s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 274s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/octahedron/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 274s PASSED but check mdp file differences 274s Testing orientation-restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 274s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 275s mpirun -np 1 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 279s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 279s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/orientation-restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 279s PASSED but check mdp file differences 279s Testing position-restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 280s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 280s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 280s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 281s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/position-restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 281s PASSED but check mdp file differences 281s Testing pr-vrescale . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/topol -maxwarn 10 >grompp.out 2>grompp.err 281s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 282s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale gmx_mpi mdrun -notunepme >mdrun.out 2>&1 283s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 283s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pr-vrescale/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 283s PASSED but check mdp file differences 283s Testing pull_constraint . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/index >grompp.out 2>grompp.err 284s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 284s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint gmx_mpi mdrun -notunepme >mdrun.out 2>&1 284s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 285s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_constraint/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 285s PASSED but check mdp file differences 285s Testing pull_cylinder . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/index >grompp.out 2>grompp.err 285s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 285s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder gmx_mpi mdrun -notunepme >mdrun.out 2>&1 286s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 286s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_cylinder/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 286s PASSED but check mdp file differences 286s Testing pull_geometry_angle . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/index >grompp.out 2>grompp.err 287s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 287s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle gmx_mpi mdrun -notunepme >mdrun.out 2>&1 288s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 288s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 289s PASSED but check mdp file differences 289s Testing pull_geometry_angle-axis . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/index >grompp.out 2>grompp.err 289s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 289s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis gmx_mpi mdrun -notunepme >mdrun.out 2>&1 290s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 291s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 291s PASSED but check mdp file differences 291s Testing pull_geometry_dihedral . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/index >grompp.out 2>grompp.err 291s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 292s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral gmx_mpi mdrun -notunepme >mdrun.out 2>&1 293s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 293s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/pull_geometry_dihedral/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 293s PASSED but check mdp file differences 293s Testing reb . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/topol -maxwarn 10 >grompp.out 2>grompp.err 294s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 294s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 294s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 295s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/reb/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 295s PASSED but check mdp file differences 295s Testing sw . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/topol -maxwarn 10 >grompp.out 2>grompp.err 295s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 295s mpirun -np 1 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw gmx_mpi mdrun -notunepme >mdrun.out 2>&1 296s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 296s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/sw/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 297s PASSED but check mdp file differences 297s Testing swap_x . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/index >grompp.out 2>grompp.err 297s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 297s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x gmx_mpi mdrun -notunepme >mdrun.out 2>&1 299s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 299s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_x/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 300s PASSED but check mdp file differences 300s Testing swap_y . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/index >grompp.out 2>grompp.err 300s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 300s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y gmx_mpi mdrun -notunepme >mdrun.out 2>&1 302s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 302s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_y/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 303s PASSED but check mdp file differences 303s Testing swap_z . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/topol -maxwarn 10 -n /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/index >grompp.out 2>grompp.err 303s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 304s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z gmx_mpi mdrun -notunepme >mdrun.out 2>&1 306s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 306s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/swap_z/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 306s PASSED but check mdp file differences 306s Testing tip4p . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/topol -maxwarn 10 >grompp.out 2>grompp.err 307s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 307s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p gmx_mpi mdrun -notunepme >mdrun.out 2>&1 308s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 308s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 308s PASSED but check mdp file differences 308s Testing tip4p_continue . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/topol -maxwarn 10 >grompp.out 2>grompp.err 309s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 309s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue gmx_mpi mdrun -notunepme -cpi /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1 310s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_s.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 310s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4p_continue/reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 310s PASSED but check mdp file differences 310s Testing tip4pflex . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/topol -maxwarn 10 >grompp.out 2>grompp.err 310s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 311s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex gmx_mpi mdrun -notunepme >mdrun.out 2>&1 312s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 312s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/tip4pflex/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 312s PASSED but check mdp file differences 312s Testing urea . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/topol -maxwarn 10 >grompp.out 2>grompp.err 312s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 313s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea gmx_mpi mdrun -notunepme >mdrun.out 2>&1 313s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 313s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/urea/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 314s PASSED but check mdp file differences 314s Testing walls . . . gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/topol -maxwarn 10 >grompp.out 2>grompp.err 314s gmx_mpi check -s1 /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 314s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls gmx_mpi mdrun -notunepme >mdrun.out 2>&1 315s gmx_mpi check -e /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 316s gmx_mpi check -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/complex/walls/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 316s PASSED but check mdp file differences 316s All 48 complex tests PASSED 316s All 0 extra tests PASSED 316s Testing linfix . . . 316s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/topol -maxwarn 2 >grompp.out 2>grompp.err 316s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err 316s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix gmx_mpi mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1 317s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0 317s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0.05 317s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 1e-06 317s Testing linacc . . . 317s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/topol -maxwarn 2 >grompp.out 2>grompp.err 317s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/eigenvec.trr -outfrq 2 -linacc 1 -accdir +1 -o sam.edi 1>make_edi.out 2>make_edi.err 317s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc gmx_mpi mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1 318s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0 318s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.005 318s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.001 318s Checking monotonicity for column 2 of file linacc.xvg ... values of column 2 are increasing monotonically. 318s Testing radfix . . . 318s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/topol -maxwarn 2 >grompp.out 2>grompp.err 318s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/eigenvec.trr -outfrq 1 -radfix 1-2 -radstep 0.002 -o sam.edi 1>make_edi.out 2>make_edi.err 318s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix gmx_mpi mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1 319s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 319s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0.05 319s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 319s Checking radius for file radfix.xvg ... all values within tolerance of 1e-05 319s Testing radacc . . . 319s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/topol -maxwarn 2 >grompp.out 2>grompp.err 319s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/eigenvec.trr -outfrq 3 -radacc 1-2 -o sam.edi 1>make_edi.out 2>make_edi.err 319s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc gmx_mpi mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1 320s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0 320s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0.05 320s Checking radius for file radacc.xvg ... all values within tolerance of 1e-05 320s Checking monotonicity for column 4 of file radacc.xvg ... values of column 4 are increasing monotonically. 320s Testing radcon . . . 320s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/topol -maxwarn 2 >grompp.out 2>grompp.err 320s echo 0 0 | gmx_mpi make_edi -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/eigenvec.trr -outfrq 1 -radcon 1-2 -tar /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/target.pdb -o sam.edi 1>make_edi.out 2>make_edi.err 320s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon gmx_mpi mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1 321s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0 321s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0.05 321s Checking radius for file radcon.xvg ... all values within tolerance of 1e-05 321s Checking monotonicity for column 4 of file radcon.xvg ... values of column 4 are decreasing monotonically. 321s Testing flooding1 . . . 321s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/topol -maxwarn 2 >grompp.out 2>grompp.err 321s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1 gmx_mpi mdrun -ei /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1 322s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 0 322s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 322s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 322s Comparing column #3 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 322s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 322s Comparing column #5 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 322s Comparing column #6 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 322s Comparing column #7 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 322s Testing flooding2 . . . 322s gmx_mpi grompp -f /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/grompp.mdp -c /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/conf -r /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/conf -p /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/topol -maxwarn 2 >grompp.out 2>grompp.err 323s mpirun -np 4 -wdir /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2 gmx_mpi mdrun -ei /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1 324s Comparing column #0 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0 324s Comparing column #1 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.05 324s Comparing column #2 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 324s Comparing column #3 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 324s Comparing column #4 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 324s Comparing column #5 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 324s Comparing column #6 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 324s Comparing column #7 of .xvg files /tmp/autopkgtest.pXNTEg/build.inU/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 324s All 7 essential dynamics tests PASSED 324s Cleaning acetonitrilRF 324s Cleaning aminoacids 324s Cleaning argon 324s Cleaning awh_multibias 324s Cleaning awh_multidim 324s Cleaning butane 324s Cleaning cbt 324s Cleaning dd121 324s Cleaning dec+water 324s Cleaning distance_restraints 324s Cleaning ethyleenglycol 324s Cleaning field 324s Cleaning nacl 324s Cleaning nbnxn-energy-groups 324s Cleaning nbnxn-free-energy 324s Cleaning nbnxn-free-energy-vv 324s Cleaning nbnxn-ljpme-geometric 324s Cleaning nbnxn-ljpme-LB 324s Cleaning nbnxn-ljpme-LB-geometric 324s Cleaning nbnxn-vdw-force-switch 324s Cleaning nbnxn-vdw-potential-switch 324s Cleaning nbnxn-vdw-potential-switch-argon 324s Cleaning nbnxn_pme 324s Cleaning nbnxn_pme_order5 324s Cleaning nbnxn_pme_order6 324s Cleaning nbnxn_rf 324s Cleaning nbnxn_rzero 324s Cleaning nbnxn_vsite 324s Cleaning nst_mismatch 324s Cleaning octahedron 324s Cleaning orientation-restraints 324s Cleaning position-restraints 324s Cleaning pr-vrescale 324s Cleaning pull_constraint 324s Cleaning pull_cylinder 324s Cleaning pull_geometry_angle 324s Cleaning pull_geometry_angle-axis 324s Cleaning pull_geometry_dihedral 324s Cleaning reb 324s Cleaning sw 324s Cleaning swap_x 324s Cleaning swap_y 324s Cleaning swap_z 324s Cleaning tip4p 324s Cleaning tip4p_continue 324s Cleaning tip4pflex 324s Cleaning urea 324s Cleaning walls 324s Cleaning flooding1 324s Cleaning flooding2 324s Cleaning linacc 324s Cleaning linfix 324s Cleaning radacc 324s Cleaning radcon 324s Cleaning radfix 324s autopkgtest [20:07:21]: test gromacs-regressiontests: -----------------------] 325s gromacs-regressiontests PASS 325s autopkgtest [20:07:22]: test gromacs-regressiontests: - - - - - - - - - - results - - - - - - - - - - 325s autopkgtest [20:07:22]: @@@@@@@@@@@@@@@@@@@@ summary 325s gromacs-regressiontests PASS 342s nova [W] Skipping flock for amd64 342s Creating nova instance adt-plucky-amd64-gromacs-20250215-200157-juju-7f2275-prod-proposed-migration-environment-15-61caef47-c3b7-4290-8912-782c99ee24a0 from image adt/ubuntu-plucky-amd64-server-20250215.img (UUID d1f7bb98-7df8-4026-816e-9f6798166d8b)... 342s nova [W] Timed out waiting for e51ff35c-4116-4d30-9c75-0497b1952c57 to get deleted.