0s autopkgtest [20:29:31]: starting date and time: 2024-11-16 20:29:31+0000 0s autopkgtest [20:29:31]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [20:29:31]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.387pwbtx/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:openmpi,src:armci-mpi,src:murasaki --apt-upgrade gromacs --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=openmpi/5.0.5-6 armci-mpi/0.4-4 murasaki/1.68.6-14' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor builder-cpu2-ram4-disk20 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@bos03-6.secgroup --name adt-plucky-amd64-gromacs-20241116-195428-juju-7f2275-prod-proposed-migration-environment-15-9b38e095-b2c5-4668-87f3-ba69878624b9 --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'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 47s autopkgtest [20:30:18]: testbed dpkg architecture: amd64 48s autopkgtest [20:30:19]: testbed apt version: 2.9.8 48s autopkgtest [20:30:19]: @@@@@@@@@@@@@@@@@@@@ test bed setup 48s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 49s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.5 kB] 49s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [1005 kB] 49s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [90.7 kB] 49s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 49s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main i386 Packages [109 kB] 49s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/main amd64 Packages [172 kB] 49s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/restricted amd64 Packages [32.6 kB] 49s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 Packages [819 kB] 49s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/universe i386 Packages [301 kB] 49s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse i386 Packages [740 B] 49s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse amd64 Packages [9416 B] 49s Fetched 2636 kB in 1s (3035 kB/s) 49s Reading package lists... 51s Reading package lists... 52s Building dependency tree... 52s Reading state information... 52s Calculating upgrade... 52s The following NEW packages will be installed: 52s python3.13-gdbm 52s The following packages will be upgraded: 52s debianutils libftdi1-2 libnvme1t64 python3-gdbm 52s 4 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. 52s Need to get 252 kB of archives. 52s After this operation, 104 kB of additional disk space will be used. 52s Get:1 http://ftpmaster.internal/ubuntu plucky/main amd64 debianutils amd64 5.21 [92.9 kB] 52s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 python3.13-gdbm amd64 3.13.0-2 [31.3 kB] 52s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 python3-gdbm amd64 3.12.7-1 [8642 B] 52s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 libftdi1-2 amd64 1.5-7build1 [30.2 kB] 52s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 libnvme1t64 amd64 1.11-2 [88.7 kB] 53s Fetched 252 kB in 0s (600 kB/s) 53s (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 ... 75582 files and directories currently installed.) 53s Preparing to unpack .../debianutils_5.21_amd64.deb ... 53s Unpacking debianutils (5.21) over (5.20) ... 53s Setting up debianutils (5.21) ... 53s Selecting previously unselected package python3.13-gdbm. 53s (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 ... 75582 files and directories currently installed.) 53s Preparing to unpack .../python3.13-gdbm_3.13.0-2_amd64.deb ... 53s Unpacking python3.13-gdbm (3.13.0-2) ... 53s Preparing to unpack .../python3-gdbm_3.12.7-1_amd64.deb ... 53s Unpacking python3-gdbm:amd64 (3.12.7-1) over (3.12.6-1ubuntu1) ... 53s Preparing to unpack .../libftdi1-2_1.5-7build1_amd64.deb ... 53s Unpacking libftdi1-2:amd64 (1.5-7build1) over (1.5-7) ... 53s Preparing to unpack .../libnvme1t64_1.11-2_amd64.deb ... 53s Unpacking libnvme1t64 (1.11-2) over (1.11-1) ... 53s Setting up libftdi1-2:amd64 (1.5-7build1) ... 53s Setting up libnvme1t64 (1.11-2) ... 53s Setting up python3.13-gdbm (3.13.0-2) ... 53s Setting up python3-gdbm:amd64 (3.12.7-1) ... 53s Processing triggers for man-db (2.13.0-1) ... 54s Processing triggers for libc-bin (2.40-1ubuntu3) ... 54s Reading package lists... 54s Building dependency tree... 54s Reading state information... 55s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 55s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 55s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 55s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 55s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 56s Reading package lists... 56s Reading package lists... 56s Building dependency tree... 56s Reading state information... 56s Calculating upgrade... 56s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 56s Reading package lists... 56s Building dependency tree... 56s Reading state information... 57s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 59s autopkgtest [20:30:30]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 16 13:41:20 UTC 2024 59s autopkgtest [20:30:30]: @@@@@@@@@@@@@@@@@@@@ apt-source gromacs 66s Get:1 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2024.2-1 (dsc) [3648 B] 66s Get:2 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2024.2-1 (tar) [48.1 MB] 66s Get:3 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2024.2-1 (tar) [42.4 MB] 66s Get:4 http://ftpmaster.internal/ubuntu plucky/universe gromacs 2024.2-1 (diff) [37.8 kB] 66s gpgv: Signature made Sat May 11 22:19:23 2024 UTC 66s gpgv: using RSA key 843E5FA61E6063389876D2E5EE4AFD69EC65108F 66s gpgv: issuer "nbreen@debian.org" 66s gpgv: Can't check signature: No public key 66s dpkg-source: warning: cannot verify inline signature for ./gromacs_2024.2-1.dsc: no acceptable signature found 68s autopkgtest [20:30:39]: testing package gromacs version 2024.2-1 69s autopkgtest [20:30:40]: build not needed 78s autopkgtest [20:30:49]: test gromacs-regressiontests: preparing testbed 80s Reading package lists... 81s Building dependency tree... 81s Reading state information... 81s Starting pkgProblemResolver with broken count: 0 81s Starting 2 pkgProblemResolver with broken count: 0 81s Done 81s The following additional packages will be installed: 81s build-essential cpp cpp-14 cpp-14-x86-64-linux-gnu cpp-x86-64-linux-gnu 81s fonts-mathjax g++ g++-14 g++-14-x86-64-linux-gnu g++-x86-64-linux-gnu gcc 81s gcc-14 gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu gromacs gromacs-data 81s isa-support libamd-comgr2 libamdhip64-5 libasan8 libblas3 libcc1-0 81s libdrm-amdgpu1 libevent-pthreads-2.1-7t64 libfabric1 libfftw3-bin 81s libfftw3-dev libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3 81s libgcc-14-dev libgfortran5 libgomp1 libgromacs-dev libgromacs9 81s libhsa-runtime64-1 libhsakmt1 libhwasan0 libhwloc-plugins libhwloc15 81s libibmad5 libibumad3 libisl23 libitm1 libjs-mathjax liblapack3 libllvm17t64 81s liblsan0 libmpc3 libmunge2 libmuparser2v5 libnblib-gmx-dev libnblib-gmx0 81s libopenmpi3t64 libpciaccess0 libpmix2t64 libpsm-infinipath1 libpsm2-2 81s libquadmath0 librdmacm1t64 libstdc++-14-dev libtsan2 libubsan1 libucx0 81s libxnvctrl0 mpi-default-bin ocl-icd-libopencl1 openmpi-bin openmpi-common 81s sse4.2-support 81s Suggested packages: 81s cpp-doc gcc-14-locales cpp-14-doc g++-multilib g++-14-multilib gcc-14-doc 81s gcc-multilib manpages-dev autoconf automake libtool flex bison gdb gcc-doc 81s gcc-14-multilib gdb-x86-64-linux-gnu pymol libfftw3-doc mpi-default-dev 81s zlib1g-dev libhwloc-contrib-plugins fonts-mathjax-extras fonts-stix 81s libjs-mathjax-doc libstdc++-14-doc opencl-icd gfortran | fortran-compiler 81s The following NEW packages will be installed: 81s autopkgtest-satdep build-essential cpp cpp-14 cpp-14-x86-64-linux-gnu 81s cpp-x86-64-linux-gnu fonts-mathjax g++ g++-14 g++-14-x86-64-linux-gnu 81s g++-x86-64-linux-gnu gcc gcc-14 gcc-14-x86-64-linux-gnu gcc-x86-64-linux-gnu 81s gromacs gromacs-data isa-support libamd-comgr2 libamdhip64-5 libasan8 81s libblas3 libcc1-0 libdrm-amdgpu1 libevent-pthreads-2.1-7t64 libfabric1 81s libfftw3-bin libfftw3-dev libfftw3-double3 libfftw3-long3 libfftw3-quad3 81s libfftw3-single3 libgcc-14-dev libgfortran5 libgomp1 libgromacs-dev 81s libgromacs9 libhsa-runtime64-1 libhsakmt1 libhwasan0 libhwloc-plugins 81s libhwloc15 libibmad5 libibumad3 libisl23 libitm1 libjs-mathjax liblapack3 81s libllvm17t64 liblsan0 libmpc3 libmunge2 libmuparser2v5 libnblib-gmx-dev 81s libnblib-gmx0 libopenmpi3t64 libpciaccess0 libpmix2t64 libpsm-infinipath1 81s libpsm2-2 libquadmath0 librdmacm1t64 libstdc++-14-dev libtsan2 libubsan1 81s libucx0 libxnvctrl0 mpi-default-bin ocl-icd-libopencl1 openmpi-bin 81s openmpi-common sse4.2-support 81s 0 upgraded, 72 newly installed, 0 to remove and 0 not upgraded. 81s Need to get 213 MB/213 MB of archives. 81s After this operation, 934 MB of additional disk space will be used. 81s Get:1 /tmp/autopkgtest.6iPn3l/1-autopkgtest-satdep.deb autopkgtest-satdep amd64 0 [768 B] 81s Get:2 http://ftpmaster.internal/ubuntu plucky/main amd64 isa-support amd64 24 [15.6 kB] 81s Get:3 http://ftpmaster.internal/ubuntu plucky/main amd64 sse4.2-support amd64 24 [3456 B] 81s Get:4 http://ftpmaster.internal/ubuntu plucky/main amd64 libisl23 amd64 0.27-1 [685 kB] 82s Get:5 http://ftpmaster.internal/ubuntu plucky/main amd64 libmpc3 amd64 1.3.1-1build2 [55.3 kB] 82s Get:6 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [11.9 MB] 82s Get:7 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-14 amd64 14.2.0-8ubuntu1 [1030 B] 82s Get:8 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [5452 B] 82s Get:9 http://ftpmaster.internal/ubuntu plucky/main amd64 cpp amd64 4:14.1.0-2ubuntu1 [22.4 kB] 82s Get:10 http://ftpmaster.internal/ubuntu plucky/main amd64 libcc1-0 amd64 14.2.0-8ubuntu1 [47.6 kB] 82s Get:11 http://ftpmaster.internal/ubuntu plucky/main amd64 libgomp1 amd64 14.2.0-8ubuntu1 [148 kB] 82s Get:12 http://ftpmaster.internal/ubuntu plucky/main amd64 libitm1 amd64 14.2.0-8ubuntu1 [29.1 kB] 82s Get:13 http://ftpmaster.internal/ubuntu plucky/main amd64 libasan8 amd64 14.2.0-8ubuntu1 [2998 kB] 83s Get:14 http://ftpmaster.internal/ubuntu plucky/main amd64 liblsan0 amd64 14.2.0-8ubuntu1 [1317 kB] 83s Get:15 http://ftpmaster.internal/ubuntu plucky/main amd64 libtsan2 amd64 14.2.0-8ubuntu1 [2732 kB] 83s Get:16 http://ftpmaster.internal/ubuntu plucky/main amd64 libubsan1 amd64 14.2.0-8ubuntu1 [1177 kB] 83s Get:17 http://ftpmaster.internal/ubuntu plucky/main amd64 libhwasan0 amd64 14.2.0-8ubuntu1 [1634 kB] 83s Get:18 http://ftpmaster.internal/ubuntu plucky/main amd64 libquadmath0 amd64 14.2.0-8ubuntu1 [153 kB] 83s Get:19 http://ftpmaster.internal/ubuntu plucky/main amd64 libgcc-14-dev amd64 14.2.0-8ubuntu1 [2814 kB] 83s Get:20 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [23.3 MB] 85s Get:21 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-14 amd64 14.2.0-8ubuntu1 [528 kB] 85s Get:22 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [1214 B] 85s Get:23 http://ftpmaster.internal/ubuntu plucky/main amd64 gcc amd64 4:14.1.0-2ubuntu1 [5000 B] 85s Get:24 http://ftpmaster.internal/ubuntu plucky/main amd64 libstdc++-14-dev amd64 14.2.0-8ubuntu1 [2504 kB] 85s Get:25 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14-x86-64-linux-gnu amd64 14.2.0-8ubuntu1 [13.3 MB] 86s Get:26 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-14 amd64 14.2.0-8ubuntu1 [19.9 kB] 86s Get:27 http://ftpmaster.internal/ubuntu plucky/main amd64 g++-x86-64-linux-gnu amd64 4:14.1.0-2ubuntu1 [966 B] 86s Get:28 http://ftpmaster.internal/ubuntu plucky/main amd64 g++ amd64 4:14.1.0-2ubuntu1 [1100 B] 86s Get:29 http://ftpmaster.internal/ubuntu plucky/main amd64 build-essential amd64 12.10ubuntu1 [4928 B] 86s Get:30 http://ftpmaster.internal/ubuntu plucky/main amd64 fonts-mathjax all 2.7.9+dfsg-1 [2208 kB] 86s Get:31 http://ftpmaster.internal/ubuntu plucky/universe amd64 libllvm17t64 amd64 1:17.0.6-18 [26.0 MB] 88s Get:32 http://ftpmaster.internal/ubuntu plucky/universe amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3build2 [14.4 MB] 90s Get:33 http://ftpmaster.internal/ubuntu plucky/main amd64 libdrm-amdgpu1 amd64 2.4.123-1 [21.7 kB] 90s Get:34 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhsakmt1 amd64 5.7.0-1build1 [62.9 kB] 90s Get:35 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhsa-runtime64-1 amd64 5.7.1-2build1 [491 kB] 90s Get:36 http://ftpmaster.internal/ubuntu plucky/universe amd64 libamdhip64-5 amd64 5.7.1-5 [9643 kB] 92s Get:37 http://ftpmaster.internal/ubuntu plucky/main amd64 libblas3 amd64 3.12.0-3build2 [247 kB] 92s Get:38 http://ftpmaster.internal/ubuntu plucky/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10 [7966 B] 92s Get:39 http://ftpmaster.internal/ubuntu plucky/universe amd64 libpsm-infinipath1 amd64 3.3+20.604758e7-6.3build1 [178 kB] 92s Get:40 http://ftpmaster.internal/ubuntu plucky/universe amd64 libpsm2-2 amd64 11.2.185-2.1 [193 kB] 92s Get:41 http://ftpmaster.internal/ubuntu plucky/main amd64 librdmacm1t64 amd64 52.0-2ubuntu1 [70.8 kB] 92s Get:42 http://ftpmaster.internal/ubuntu plucky/universe amd64 libfabric1 amd64 1.17.0-3ubuntu1 [658 kB] 92s Get:43 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-double3 amd64 3.3.10-1ubuntu4 [839 kB] 93s Get:44 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-long3 amd64 3.3.10-1ubuntu4 [378 kB] 93s Get:45 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-quad3 amd64 3.3.10-1ubuntu4 [669 kB] 93s Get:46 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-single3 amd64 3.3.10-1ubuntu4 [871 kB] 93s Get:47 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-bin amd64 3.3.10-1ubuntu4 [39.2 kB] 93s Get:48 http://ftpmaster.internal/ubuntu plucky/main amd64 libfftw3-dev amd64 3.3.10-1ubuntu4 [2345 kB] 93s Get:49 http://ftpmaster.internal/ubuntu plucky/main amd64 libgfortran5 amd64 14.2.0-8ubuntu1 [909 kB] 93s Get:50 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhwloc15 amd64 2.11.2-1 [193 kB] 93s Get:51 http://ftpmaster.internal/ubuntu plucky/main amd64 liblapack3 amd64 3.12.0-3build2 [2668 kB] 93s Get:52 http://ftpmaster.internal/ubuntu plucky/universe amd64 libmuparser2v5 amd64 2.3.4-1 [137 kB] 93s Get:53 http://ftpmaster.internal/ubuntu plucky/universe amd64 libmunge2 amd64 0.5.15-4build1 [14.7 kB] 93s Get:54 http://ftpmaster.internal/ubuntu plucky/main amd64 libpciaccess0 amd64 0.17-3build1 [18.6 kB] 93s Get:55 http://ftpmaster.internal/ubuntu plucky/main amd64 libxnvctrl0 amd64 510.47.03-0ubuntu4 [12.6 kB] 93s Get:56 http://ftpmaster.internal/ubuntu plucky/universe amd64 ocl-icd-libopencl1 amd64 2.3.2-1build1 [38.5 kB] 93s Get:57 http://ftpmaster.internal/ubuntu plucky/universe amd64 libhwloc-plugins amd64 2.11.2-1 [16.0 kB] 93s Get:58 http://ftpmaster.internal/ubuntu plucky/universe amd64 libpmix2t64 amd64 5.0.3-2 [697 kB] 93s Get:59 http://ftpmaster.internal/ubuntu plucky/main amd64 libibumad3 amd64 52.0-2ubuntu1 [29.0 kB] 93s Get:60 http://ftpmaster.internal/ubuntu plucky/main amd64 libibmad5 amd64 52.0-2ubuntu1 [42.6 kB] 93s Get:61 http://ftpmaster.internal/ubuntu plucky/universe amd64 libucx0 amd64 1.17.0+ds-3build1 [1162 kB] 93s Get:62 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 libopenmpi3t64 amd64 5.0.5-6 [2093 kB] 94s Get:63 http://ftpmaster.internal/ubuntu plucky/universe amd64 libgromacs9 amd64 2024.2-1 [32.3 MB] 98s Get:64 http://ftpmaster.internal/ubuntu plucky/universe amd64 libnblib-gmx0 amd64 2024.2-1 [332 kB] 98s Get:65 http://ftpmaster.internal/ubuntu plucky/universe amd64 libnblib-gmx-dev amd64 2024.2-1 [26.2 kB] 98s Get:66 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 openmpi-common all 5.0.5-6 [95.6 kB] 98s Get:67 http://ftpmaster.internal/ubuntu plucky-proposed/universe amd64 openmpi-bin amd64 5.0.5-6 [169 kB] 98s Get:68 http://ftpmaster.internal/ubuntu plucky/main amd64 libjs-mathjax all 2.7.9+dfsg-1 [5665 kB] 99s Get:69 http://ftpmaster.internal/ubuntu plucky/universe amd64 gromacs-data all 2024.2-1 [41.0 MB] 103s Get:70 http://ftpmaster.internal/ubuntu plucky/universe amd64 gromacs amd64 2024.2-1 [57.3 kB] 103s Get:71 http://ftpmaster.internal/ubuntu plucky/universe amd64 libgromacs-dev amd64 2024.2-1 [168 kB] 103s Get:72 http://ftpmaster.internal/ubuntu plucky/universe amd64 mpi-default-bin amd64 1.17 [2296 B] 103s Preconfiguring packages ... 103s Fetched 213 MB in 22s (9682 kB/s) 103s Selecting previously unselected package isa-support:amd64. 103s (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 ... 75589 files and directories currently installed.) 103s Preparing to unpack .../isa-support_24_amd64.deb ... 103s Unpacking isa-support:amd64 (24) ... 103s Setting up isa-support:amd64 (24) ... 103s Selecting previously unselected package sse4.2-support. 103s (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 ... 75616 files and directories currently installed.) 103s Preparing to unpack .../00-sse4.2-support_24_amd64.deb ... 103s Unpacking sse4.2-support (24) ... 104s Selecting previously unselected package libisl23:amd64. 104s Preparing to unpack .../01-libisl23_0.27-1_amd64.deb ... 104s Unpacking libisl23:amd64 (0.27-1) ... 104s Selecting previously unselected package libmpc3:amd64. 104s Preparing to unpack .../02-libmpc3_1.3.1-1build2_amd64.deb ... 104s Unpacking libmpc3:amd64 (1.3.1-1build2) ... 104s Selecting previously unselected package cpp-14-x86-64-linux-gnu. 104s Preparing to unpack .../03-cpp-14-x86-64-linux-gnu_14.2.0-8ubuntu1_amd64.deb ... 104s Unpacking cpp-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 104s Selecting previously unselected package cpp-14. 104s Preparing to unpack .../04-cpp-14_14.2.0-8ubuntu1_amd64.deb ... 104s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 104s Selecting previously unselected package cpp-x86-64-linux-gnu. 104s Preparing to unpack .../05-cpp-x86-64-linux-gnu_4%3a14.1.0-2ubuntu1_amd64.deb ... 104s Unpacking cpp-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 104s Selecting previously unselected package cpp. 104s Preparing to unpack .../06-cpp_4%3a14.1.0-2ubuntu1_amd64.deb ... 104s Unpacking cpp (4:14.1.0-2ubuntu1) ... 104s Selecting previously unselected package libcc1-0:amd64. 104s Preparing to unpack .../07-libcc1-0_14.2.0-8ubuntu1_amd64.deb ... 104s Unpacking libcc1-0:amd64 (14.2.0-8ubuntu1) ... 104s 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libamdhip64-5 (5.7.1-5) ... 106s Selecting previously unselected package libblas3:amd64. 106s Preparing to unpack .../34-libblas3_3.12.0-3build2_amd64.deb ... 106s Unpacking libblas3:amd64 (3.12.0-3build2) ... 106s Selecting previously unselected package libevent-pthreads-2.1-7t64:amd64. 106s Preparing to unpack .../35-libevent-pthreads-2.1-7t64_2.1.12-stable-10_amd64.deb ... 106s Unpacking libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10) ... 106s Selecting previously unselected package libpsm-infinipath1. 106s Preparing to unpack .../36-libpsm-infinipath1_3.3+20.604758e7-6.3build1_amd64.deb ... 106s Unpacking libpsm-infinipath1 (3.3+20.604758e7-6.3build1) ... 106s Selecting previously unselected package libpsm2-2. 106s Preparing to unpack .../37-libpsm2-2_11.2.185-2.1_amd64.deb ... 106s Unpacking libpsm2-2 (11.2.185-2.1) ... 106s Selecting previously unselected package librdmacm1t64:amd64. 106s Preparing to unpack .../38-librdmacm1t64_52.0-2ubuntu1_amd64.deb ... 106s Unpacking 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unselected package libhwloc-plugins:amd64. 106s Preparing to unpack .../54-libhwloc-plugins_2.11.2-1_amd64.deb ... 106s Unpacking libhwloc-plugins:amd64 (2.11.2-1) ... 106s Selecting previously unselected package libpmix2t64:amd64. 106s Preparing to unpack .../55-libpmix2t64_5.0.3-2_amd64.deb ... 106s Unpacking libpmix2t64:amd64 (5.0.3-2) ... 107s Selecting previously unselected package libibumad3:amd64. 107s Preparing to unpack .../56-libibumad3_52.0-2ubuntu1_amd64.deb ... 107s Unpacking libibumad3:amd64 (52.0-2ubuntu1) ... 107s Selecting previously unselected package libibmad5:amd64. 107s Preparing to unpack .../57-libibmad5_52.0-2ubuntu1_amd64.deb ... 107s Unpacking libibmad5:amd64 (52.0-2ubuntu1) ... 107s Selecting previously unselected package libucx0:amd64. 107s Preparing to unpack .../58-libucx0_1.17.0+ds-3build1_amd64.deb ... 107s Unpacking libucx0:amd64 (1.17.0+ds-3build1) ... 107s Selecting previously unselected package libopenmpi3t64:amd64. 107s Preparing to unpack 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... 111s Setting up libpciaccess0:amd64 (0.17-3build1) ... 111s Setting up fonts-mathjax (2.7.9+dfsg-1) ... 111s Setting up libjs-mathjax (2.7.9+dfsg-1) ... 111s Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10) ... 111s Setting up libibumad3:amd64 (52.0-2ubuntu1) ... 111s Setting up libibmad5:amd64 (52.0-2ubuntu1) ... 111s Setting up libgomp1:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libxnvctrl0:amd64 (510.47.03-0ubuntu4) ... 111s Setting up libblas3:amd64 (3.12.0-3build2) ... 111s 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 111s Setting up libmunge2:amd64 (0.5.15-4build1) ... 111s Setting up libllvm17t64:amd64 (1:17.0.6-18) ... 111s Setting up libquadmath0:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libhwloc15:amd64 (2.11.2-1) ... 111s Setting up libmpc3:amd64 (1.3.1-1build2) ... 111s Setting up libfftw3-double3:amd64 (3.3.10-1ubuntu4) ... 111s Setting up libgfortran5:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libubsan1:amd64 (14.2.0-8ubuntu1) ... 111s Setting up ocl-icd-libopencl1:amd64 (2.3.2-1build1) ... 111s Setting up libhwasan0:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libasan8:amd64 (14.2.0-8ubuntu1) ... 111s Setting up sse4.2-support (24) ... 111s Setting up libpsm2-2 (11.2.185-2.1) ... 111s Setting up openmpi-common (5.0.5-6) ... 111s Setting up librdmacm1t64:amd64 (52.0-2ubuntu1) ... 111s Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3build2) ... 111s Setting up libpsm-infinipath1 (3.3+20.604758e7-6.3build1) ... 111s 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 111s Setting up libmuparser2v5:amd64 (2.3.4-1) ... 111s Setting up libtsan2:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libisl23:amd64 (0.27-1) ... 111s Setting up libcc1-0:amd64 (14.2.0-8ubuntu1) ... 111s Setting up liblsan0:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libitm1:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libdrm-amdgpu1:amd64 (2.4.123-1) ... 111s Setting up libfabric1:amd64 (1.17.0-3ubuntu1) ... 111s Setting up gromacs-data (2024.2-1) ... 111s Setting up liblapack3:amd64 (3.12.0-3build2) ... 111s 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 111s Setting up libfftw3-single3:amd64 (3.3.10-1ubuntu4) ... 111s Setting up libfftw3-long3:amd64 (3.3.10-1ubuntu4) ... 111s Setting up libhwloc-plugins:amd64 (2.11.2-1) ... 111s Setting up libfftw3-quad3:amd64 (3.3.10-1ubuntu4) ... 111s Setting up cpp-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 111s Setting up libpmix2t64:amd64 (5.0.3-2) ... 111s Setting up cpp-14 (14.2.0-8ubuntu1) ... 111s Setting up libgcc-14-dev:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libstdc++-14-dev:amd64 (14.2.0-8ubuntu1) ... 111s Setting up libhsakmt1:amd64 (5.7.0-1build1) ... 111s Setting up cpp-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 111s Setting up libfftw3-bin (3.3.10-1ubuntu4) ... 111s Setting up libhsa-runtime64-1 (5.7.1-2build1) ... 111s Setting up cpp (4:14.1.0-2ubuntu1) ... 111s Setting up gcc-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 111s Setting up libfftw3-dev:amd64 (3.3.10-1ubuntu4) ... 111s Setting up gcc-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 111s Setting up gcc-14 (14.2.0-8ubuntu1) ... 111s Setting up libamdhip64-5 (5.7.1-5) ... 111s Setting up g++-14-x86-64-linux-gnu (14.2.0-8ubuntu1) ... 111s Setting up g++-x86-64-linux-gnu (4:14.1.0-2ubuntu1) ... 111s Setting up g++-14 (14.2.0-8ubuntu1) ... 111s Setting up libucx0:amd64 (1.17.0+ds-3build1) ... 111s Setting up gcc (4:14.1.0-2ubuntu1) ... 111s Setting up libopenmpi3t64:amd64 (5.0.5-6) ... 111s Setting up g++ (4:14.1.0-2ubuntu1) ... 111s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 111s Setting up build-essential (12.10ubuntu1) ... 111s Setting up openmpi-bin (5.0.5-6) ... 111s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 111s 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 111s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 111s Setting up libgromacs9:amd64 (2024.2-1) ... 111s Setting up mpi-default-bin (1.17) ... 111s Setting up gromacs (2024.2-1) ... 111s Setting up libgromacs-dev (2024.2-1) ... 111s Setting up libnblib-gmx0:amd64 (2024.2-1) ... 111s Setting up libnblib-gmx-dev (2024.2-1) ... 111s Setting up autopkgtest-satdep (0) ... 111s Processing triggers for man-db (2.13.0-1) ... 112s Processing triggers for libc-bin (2.40-1ubuntu3) ... 115s (Reading database ... 106098 files and directories currently installed.) 115s Removing autopkgtest-satdep (0) ... 116s autopkgtest [20:31:27]: test gromacs-regressiontests: [----------------------- 116s ======================================================== 116s Starting regression tests: basic build, single precision 116s ======================================================== 116s Testing acetonitrilRF . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/topol -maxwarn 10 >grompp.out 2>grompp.err 116s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 116s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 116s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 116s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 116s PASSED but check mdp file differences 116s Testing aminoacids . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/topol -maxwarn 10 >grompp.out 2>grompp.err 116s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 116s gmx mdrun -notunepme >mdrun.out 2>&1 117s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 117s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 117s PASSED but check mdp file differences 117s Testing argon . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/topol -maxwarn 10 >grompp.out 2>grompp.err 117s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 117s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 117s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 117s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 117s PASSED but check mdp file differences 117s Testing awh_multibias . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/index >grompp.out 2>grompp.err 117s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 117s gmx mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1 117s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 117s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 117s PASSED but check mdp file differences 117s Testing awh_multidim . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/index >grompp.out 2>grompp.err 117s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 117s gmx mdrun -notunepme >mdrun.out 2>&1 117s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 117s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 117s PASSED but check mdp file differences 117s Testing butane . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/topol -maxwarn 10 >grompp.out 2>grompp.err 117s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 117s gmx mdrun -notunepme >mdrun.out 2>&1 117s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 117s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 117s PASSED but check mdp file differences 117s Testing cbt . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/topol -maxwarn 10 >grompp.out 2>grompp.err 117s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 117s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 117s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 117s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 117s PASSED but check mdp file differences 117s Testing dd121 . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/topol -maxwarn 10 >grompp.out 2>grompp.err 117s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 117s gmx mdrun -ntmpi 12 -notunepme >mdrun.out 2>&1 133s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 133s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 133s PASSED but check mdp file differences 133s Testing dec+water . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/topol -maxwarn 10 >grompp.out 2>grompp.err 133s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 133s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 133s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 133s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 133s PASSED but check mdp file differences 133s Testing distance_restraints . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 133s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 133s gmx mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 133s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 133s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 133s PASSED but check mdp file differences 133s Testing ethyleenglycol . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/topol -maxwarn 10 >grompp.out 2>grompp.err 133s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 133s gmx mdrun -notunepme >mdrun.out 2>&1 133s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 133s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 133s PASSED but check mdp file differences 133s Testing field . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/topol -maxwarn 10 >grompp.out 2>grompp.err 133s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 133s gmx mdrun -notunepme >mdrun.out 2>&1 133s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 133s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 133s PASSED but check mdp file differences 133s Testing nacl . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/topol -maxwarn 10 >grompp.out 2>grompp.err 134s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 134s gmx mdrun -notunepme >mdrun.out 2>&1 134s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 134s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 134s PASSED but check mdp file differences 134s Testing nbnxn-energy-groups . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/topol -maxwarn 10 >grompp.out 2>grompp.err 134s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 134s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 134s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 134s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 134s PASSED but check mdp file differences 134s Testing nbnxn-free-energy . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/topol -maxwarn 10 >grompp.out 2>grompp.err 134s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 134s gmx mdrun -notunepme >mdrun.out 2>&1 135s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 135s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 135s PASSED but check mdp file differences 135s Testing nbnxn-free-energy-vv . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/topol -maxwarn 10 >grompp.out 2>grompp.err 135s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 135s gmx mdrun -notunepme >mdrun.out 2>&1 135s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 135s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 135s PASSED but check mdp file differences 135s Testing nbnxn-ljpme-geometric . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 135s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 135s gmx mdrun -notunepme >mdrun.out 2>&1 135s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 135s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 135s PASSED but check mdp file differences 135s Testing nbnxn-ljpme-LB . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/topol -maxwarn 10 >grompp.out 2>grompp.err 135s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 135s gmx mdrun -notunepme >mdrun.out 2>&1 137s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 137s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/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 nbnxn-ljpme-LB-geometric . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 137s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/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 138s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 138s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/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-vdw-force-switch . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/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.6iPn3l/build.thf/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 138s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/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-vdw-potential-switch . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/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.6iPn3l/build.thf/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 138s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/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-vdw-potential-switch-argon . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/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 138s gmx mdrun -notunepme >mdrun.out 2>&1 138s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 138s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/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 138s PASSED but check mdp file differences 138s Testing nbnxn_pme . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/topol -maxwarn 10 >grompp.out 2>grompp.err 138s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/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 139s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/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_pme_order5 . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/topol -maxwarn 10 >grompp.out 2>grompp.err 139s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/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.6iPn3l/build.thf/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 139s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/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_pme_order6 . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/topol -maxwarn 10 >grompp.out 2>grompp.err 139s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/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.6iPn3l/build.thf/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 139s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/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_rf . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/topol -maxwarn 10 >grompp.out 2>grompp.err 140s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/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 140s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/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_rzero . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/topol -maxwarn 10 >grompp.out 2>grompp.err 140s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/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 140s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/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_vsite . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/topol -maxwarn 10 >grompp.out 2>grompp.err 140s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 140s gmx mdrun -ntmpi 6 -notunepme >mdrun.out 2>&1 146s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 146s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 146s PASSED but check mdp file differences 146s Testing nst_mismatch . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/topol -maxwarn 10 >grompp.out 2>grompp.err 147s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 147s gmx mdrun -notunepme >mdrun.out 2>&1 147s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 147s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 147s PASSED but check mdp file differences 147s Testing octahedron . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/topol -maxwarn 10 >grompp.out 2>grompp.err 147s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 147s gmx mdrun -notunepme >mdrun.out 2>&1 147s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 147s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 147s PASSED but check mdp file differences 147s Testing orientation-restraints . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 148s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 148s gmx mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 151s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/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.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/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 position-restraints . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 151s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/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.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/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.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/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 pr-vrescale . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/topol -maxwarn 10 >grompp.out 2>grompp.err 152s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 152s gmx mdrun -notunepme >mdrun.out 2>&1 152s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/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.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/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 pull_constraint . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/index >grompp.out 2>grompp.err 152s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 152s gmx mdrun -notunepme >mdrun.out 2>&1 152s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/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.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/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 pull_cylinder . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/index >grompp.out 2>grompp.err 152s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 152s gmx mdrun -notunepme >mdrun.out 2>&1 152s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/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.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/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 pull_geometry_angle . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/index >grompp.out 2>grompp.err 152s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 152s gmx mdrun -notunepme >mdrun.out 2>&1 153s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 153s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 153s PASSED but check mdp file differences 153s Testing pull_geometry_angle-axis . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/index >grompp.out 2>grompp.err 153s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 153s gmx mdrun -notunepme >mdrun.out 2>&1 153s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 153s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 153s PASSED but check mdp file differences 153s Testing pull_geometry_dihedral . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/index >grompp.out 2>grompp.err 153s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 153s gmx mdrun -notunepme >mdrun.out 2>&1 153s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 154s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 154s PASSED but check mdp file differences 154s Testing reb . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/topol -maxwarn 10 >grompp.out 2>grompp.err 154s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 154s gmx mdrun -nb cpu -notunepme >mdrun.out 2>&1 154s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 154s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 154s PASSED but check mdp file differences 154s Testing sw . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/topol -maxwarn 10 >grompp.out 2>grompp.err 154s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 154s gmx mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 154s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 154s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 154s PASSED but check mdp file differences 154s Testing swap_x . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/index >grompp.out 2>grompp.err 154s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 154s gmx mdrun -notunepme >mdrun.out 2>&1 155s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 155s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 155s PASSED but check mdp file differences 155s Testing swap_y . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/index >grompp.out 2>grompp.err 155s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 155s gmx mdrun -notunepme >mdrun.out 2>&1 156s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/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.6iPn3l/build.thf/src/regressiontests/complex/swap_y/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 swap_z . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/index >grompp.out 2>grompp.err 156s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/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 157s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/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.6iPn3l/build.thf/src/regressiontests/complex/swap_z/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 tip4p . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/topol -maxwarn 10 >grompp.out 2>grompp.err 157s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/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.6iPn3l/build.thf/src/regressiontests/complex/tip4p/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.6iPn3l/build.thf/src/regressiontests/complex/tip4p/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 tip4p_continue . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/topol -maxwarn 10 >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 158s gmx mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1 158s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/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 158s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 158s PASSED but check mdp file differences 158s Testing tip4pflex . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/topol -maxwarn 10 >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/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.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/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.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/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 urea . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/topol -maxwarn 10 >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/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.6iPn3l/build.thf/src/regressiontests/complex/urea/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.6iPn3l/build.thf/src/regressiontests/complex/urea/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 walls . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/topol -maxwarn 10 >grompp.out 2>grompp.err 158s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/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 159s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/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.6iPn3l/build.thf/src/regressiontests/complex/walls/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 All 48 complex tests PASSED 159s Testing coulandvdwsequential_coul . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/topol -maxwarn 10 >grompp.out 2>grompp.err 159s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/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 159s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/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.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/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 coulandvdwsequential_vdw . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/topol -maxwarn 10 >grompp.out 2>grompp.err 160s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/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 160s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/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.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/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 coulandvdwtogether . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/topol -maxwarn 10 >grompp.out 2>grompp.err 160s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/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.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/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.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/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 expanded . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/topol -maxwarn 10 >grompp.out 2>grompp.err 161s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/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 161s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/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.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/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 relative . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/topol -maxwarn 10 >grompp.out 2>grompp.err 161s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/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.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/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.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/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 relative-position-restraints . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 163s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/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 164s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 164s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 164s PASSED but check mdp file differences 164s Testing restraints . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 164s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 164s gmx mdrun -notunepme >mdrun.out 2>&1 175s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 175s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 175s PASSED but check mdp file differences 175s Testing simtemp . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/topol -maxwarn 10 >grompp.out 2>grompp.err 175s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 175s gmx mdrun -notunepme >mdrun.out 2>&1 175s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 175s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 175s PASSED but check mdp file differences 175s Testing transformAtoB . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/topol -maxwarn 10 >grompp.out 2>grompp.err 175s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 175s gmx mdrun -notunepme >mdrun.out 2>&1 176s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 176s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 176s PASSED but check mdp file differences 176s Testing vdwalone . . . gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/topol -maxwarn 10 >grompp.out 2>grompp.err 176s gmx check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 176s gmx mdrun -notunepme >mdrun.out 2>&1 176s gmx check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 176s gmx check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 176s PASSED but check mdp file differences 176s All 10 freeenergy tests PASSED 176s All 0 extra tests PASSED 176s Testing linfix . . . 176s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/topol -maxwarn 2 >grompp.out 2>grompp.err 176s echo 0 | gmx make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err 176s gmx mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1 176s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0 176s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0.05 176s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 1e-06 176s Testing linacc . . . 176s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/topol -maxwarn 2 >grompp.out 2>grompp.err 176s echo 0 | gmx make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/eigenvec.trr -outfrq 2 -linacc 1 -accdir +1 -o sam.edi 1>make_edi.out 2>make_edi.err 176s gmx mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1 176s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0 176s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.005 176s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.001 176s Checking monotonicity for column 2 of file linacc.xvg ... values of column 2 are increasing monotonically. 176s Testing radfix . . . 176s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/topol -maxwarn 2 >grompp.out 2>grompp.err 176s echo 0 | gmx make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/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 176s gmx mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1 176s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 176s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0.05 176s Comparing column #4 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 176s Checking radius for file radfix.xvg ... all values within tolerance of 1e-05 176s Testing radacc . . . 176s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/topol -maxwarn 2 >grompp.out 2>grompp.err 176s echo 0 | gmx make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/eigenvec.trr -outfrq 3 -radacc 1-2 -o sam.edi 1>make_edi.out 2>make_edi.err 176s gmx mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1 176s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0 176s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0.05 176s Checking radius for file radacc.xvg ... all values within tolerance of 1e-05 176s Checking monotonicity for column 4 of file radacc.xvg ... values of column 4 are increasing monotonically. 176s Testing radcon . . . 176s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/topol -maxwarn 2 >grompp.out 2>grompp.err 176s echo 0 0 | gmx make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/eigenvec.trr -outfrq 1 -radcon 1-2 -tar /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/target.pdb -o sam.edi 1>make_edi.out 2>make_edi.err 176s gmx mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1 176s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0 176s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0.05 176s Checking radius for file radcon.xvg ... all values within tolerance of 1e-05 176s Checking monotonicity for column 4 of file radcon.xvg ... values of column 4 are decreasing monotonically. 176s Testing flooding1 . . . 176s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/topol -maxwarn 2 >grompp.out 2>grompp.err 177s gmx mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1 177s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 0 177s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 177s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 177s Comparing column #3 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 177s Comparing column #4 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 177s Comparing column #5 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 177s Comparing column #6 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 177s Comparing column #7 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 177s Testing flooding2 . . . 177s gmx grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/topol -maxwarn 2 >grompp.out 2>grompp.err 177s gmx mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1 177s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0 177s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.05 177s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 177s Comparing column #3 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 177s Comparing column #4 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 177s Comparing column #5 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 177s Comparing column #6 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 177s Comparing column #7 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 177s All 7 essential dynamics tests PASSED 177s ======================================================== 177s Starting regression tests: basic build, double precision 177s ======================================================== 178s Testing acetonitrilRF . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/topol -maxwarn 10 >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing aminoacids . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/topol -maxwarn 10 >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -notunepme >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing argon . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/topol -maxwarn 10 >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing awh_multibias . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/index >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/reference_d.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing awh_multidim . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/index >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -notunepme >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing butane . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/topol -maxwarn 10 >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -notunepme >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing cbt . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/topol -maxwarn 10 >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 178s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 178s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 178s PASSED but check mdp file differences 178s Testing dd121 . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/topol -maxwarn 10 >grompp.out 2>grompp.err 178s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 178s gmx_d mdrun -ntmpi 12 -notunepme >mdrun.out 2>&1 194s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 194s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 194s PASSED but check mdp file differences 194s Testing dec+water . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/topol -maxwarn 10 >grompp.out 2>grompp.err 194s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 194s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 194s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 194s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 194s PASSED but check mdp file differences 194s Testing distance_restraints . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 194s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 194s gmx_d mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 194s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 194s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 194s PASSED but check mdp file differences 194s Testing ethyleenglycol . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/topol -maxwarn 10 >grompp.out 2>grompp.err 195s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 195s gmx_d mdrun -notunepme >mdrun.out 2>&1 195s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 195s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 195s PASSED but check mdp file differences 195s Testing field . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/topol -maxwarn 10 >grompp.out 2>grompp.err 195s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 195s gmx_d mdrun -notunepme >mdrun.out 2>&1 195s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 195s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 195s PASSED but check mdp file differences 195s Testing nacl . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/topol -maxwarn 10 >grompp.out 2>grompp.err 195s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 195s gmx_d mdrun -notunepme >mdrun.out 2>&1 196s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/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.6iPn3l/build.thf/src/regressiontests/complex/nacl/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 nbnxn-energy-groups . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/topol -maxwarn 10 >grompp.out 2>grompp.err 196s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 196s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 196s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 196s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/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 nbnxn-free-energy . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/topol -maxwarn 10 >grompp.out 2>grompp.err 196s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/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 196s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 196s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/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 nbnxn-free-energy-vv . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/topol -maxwarn 10 >grompp.out 2>grompp.err 196s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/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.6iPn3l/build.thf/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 197s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/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 nbnxn-ljpme-geometric . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 197s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/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.6iPn3l/build.thf/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 197s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/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 nbnxn-ljpme-LB . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/topol -maxwarn 10 >grompp.out 2>grompp.err 197s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/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 198s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 198s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 198s PASSED but check mdp file differences 198s Testing nbnxn-ljpme-LB-geometric . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 198s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 198s gmx_d mdrun -notunepme >mdrun.out 2>&1 199s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 199s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 199s PASSED but check mdp file differences 199s Testing nbnxn-vdw-force-switch . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 199s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 199s gmx_d mdrun -notunepme >mdrun.out 2>&1 200s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 200s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 200s PASSED but check mdp file differences 200s Testing nbnxn-vdw-potential-switch . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 200s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 200s gmx_d mdrun -notunepme >mdrun.out 2>&1 200s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 200s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 200s PASSED but check mdp file differences 200s Testing nbnxn-vdw-potential-switch-argon . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/topol -maxwarn 10 >grompp.out 2>grompp.err 200s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/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 200s gmx_d mdrun -notunepme >mdrun.out 2>&1 200s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 200s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/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 200s PASSED but check mdp file differences 200s Testing nbnxn_pme . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/topol -maxwarn 10 >grompp.out 2>grompp.err 200s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 200s gmx_d mdrun -notunepme >mdrun.out 2>&1 200s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 200s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 200s PASSED but check mdp file differences 200s Testing nbnxn_pme_order5 . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/topol -maxwarn 10 >grompp.out 2>grompp.err 200s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 200s gmx_d mdrun -notunepme >mdrun.out 2>&1 201s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 201s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/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 nbnxn_pme_order6 . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/topol -maxwarn 10 >grompp.out 2>grompp.err 201s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/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.6iPn3l/build.thf/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 201s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/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 nbnxn_rf . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/topol -maxwarn 10 >grompp.out 2>grompp.err 201s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/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 nbnxn_rzero . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/topol -maxwarn 10 >grompp.out 2>grompp.err 201s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/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 nbnxn_vsite . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/topol -maxwarn 10 >grompp.out 2>grompp.err 201s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 201s gmx_d mdrun -ntmpi 6 -notunepme >mdrun.out 2>&1 208s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/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 nst_mismatch . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/topol -maxwarn 10 >grompp.out 2>grompp.err 208s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/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.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/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.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/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 octahedron . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/topol -maxwarn 10 >grompp.out 2>grompp.err 208s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/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 209s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/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.6iPn3l/build.thf/src/regressiontests/complex/octahedron/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 orientation-restraints . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 209s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 209s gmx_d mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 213s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 213s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 213s PASSED but check mdp file differences 213s Testing position-restraints . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 213s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 213s gmx_d mdrun -notunepme >mdrun.out 2>&1 213s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 213s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 213s PASSED but check mdp file differences 213s Testing pr-vrescale . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/topol -maxwarn 10 >grompp.out 2>grompp.err 213s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 213s gmx_d mdrun -notunepme >mdrun.out 2>&1 214s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 214s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 214s PASSED but check mdp file differences 214s Testing pull_constraint . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/index >grompp.out 2>grompp.err 214s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 214s gmx_d mdrun -notunepme >mdrun.out 2>&1 214s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 214s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 214s PASSED but check mdp file differences 214s Testing pull_cylinder . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/index >grompp.out 2>grompp.err 214s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 214s gmx_d mdrun -notunepme >mdrun.out 2>&1 214s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 214s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 214s PASSED but check mdp file differences 214s Testing pull_geometry_angle . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/index >grompp.out 2>grompp.err 214s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 214s gmx_d mdrun -notunepme >mdrun.out 2>&1 215s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 215s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 215s PASSED but check mdp file differences 215s Testing pull_geometry_angle-axis . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/index >grompp.out 2>grompp.err 215s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 215s gmx_d mdrun -notunepme >mdrun.out 2>&1 215s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 215s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 215s PASSED but check mdp file differences 215s Testing pull_geometry_dihedral . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/index >grompp.out 2>grompp.err 215s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 215s gmx_d mdrun -notunepme >mdrun.out 2>&1 215s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 215s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 215s PASSED but check mdp file differences 215s Testing reb . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/topol -maxwarn 10 >grompp.out 2>grompp.err 215s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 215s gmx_d mdrun -nb cpu -notunepme >mdrun.out 2>&1 215s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 215s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 215s PASSED but check mdp file differences 215s Testing sw . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/topol -maxwarn 10 >grompp.out 2>grompp.err 215s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 215s gmx_d mdrun -ntmpi 1 -notunepme >mdrun.out 2>&1 216s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 216s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 216s PASSED but check mdp file differences 216s Testing swap_x . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/index >grompp.out 2>grompp.err 216s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 216s gmx_d mdrun -notunepme >mdrun.out 2>&1 217s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 217s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 217s PASSED but check mdp file differences 217s Testing swap_y . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/index >grompp.out 2>grompp.err 217s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 217s gmx_d mdrun -notunepme >mdrun.out 2>&1 218s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 218s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 218s PASSED but check mdp file differences 218s Testing swap_z . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/index >grompp.out 2>grompp.err 218s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 219s gmx_d mdrun -notunepme >mdrun.out 2>&1 219s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 219s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 219s PASSED but check mdp file differences 219s Testing tip4p . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/topol -maxwarn 10 >grompp.out 2>grompp.err 220s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 220s gmx_d mdrun -notunepme >mdrun.out 2>&1 220s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 220s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 220s PASSED but check mdp file differences 220s Testing tip4p_continue . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/topol -maxwarn 10 >grompp.out 2>grompp.err 220s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 220s gmx_d mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1 220s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/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 220s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/reference_d.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 tip4pflex . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/topol -maxwarn 10 >grompp.out 2>grompp.err 220s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 220s gmx_d mdrun -notunepme >mdrun.out 2>&1 221s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 221s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 221s PASSED but check mdp file differences 221s Testing urea . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/topol -maxwarn 10 >grompp.out 2>grompp.err 221s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 221s gmx_d mdrun -notunepme >mdrun.out 2>&1 221s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 221s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 221s PASSED but check mdp file differences 221s Testing walls . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/topol -maxwarn 10 >grompp.out 2>grompp.err 221s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 221s gmx_d mdrun -notunepme >mdrun.out 2>&1 221s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 221s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 221s PASSED but check mdp file differences 221s All 48 complex tests PASSED 221s Testing coulandvdwsequential_coul . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/topol -maxwarn 10 >grompp.out 2>grompp.err 222s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 222s gmx_d mdrun -notunepme >mdrun.out 2>&1 222s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 222s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 222s PASSED but check mdp file differences 222s Testing coulandvdwsequential_vdw . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/topol -maxwarn 10 >grompp.out 2>grompp.err 222s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 222s gmx_d mdrun -notunepme >mdrun.out 2>&1 223s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 223s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 223s PASSED but check mdp file differences 223s Testing coulandvdwtogether . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/topol -maxwarn 10 >grompp.out 2>grompp.err 223s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 223s gmx_d mdrun -notunepme >mdrun.out 2>&1 224s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 224s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 224s PASSED but check mdp file differences 224s Testing expanded . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/topol -maxwarn 10 >grompp.out 2>grompp.err 224s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 224s gmx_d mdrun -notunepme >mdrun.out 2>&1 225s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 225s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 225s PASSED but check mdp file differences 225s Testing relative . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/topol -maxwarn 10 >grompp.out 2>grompp.err 225s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 225s gmx_d mdrun -notunepme >mdrun.out 2>&1 226s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 226s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 226s PASSED but check mdp file differences 226s Testing relative-position-restraints . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 226s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 226s gmx_d mdrun -notunepme >mdrun.out 2>&1 227s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 227s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 227s PASSED but check mdp file differences 227s Testing restraints . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 227s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 227s gmx_d mdrun -notunepme >mdrun.out 2>&1 238s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 238s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 238s PASSED but check mdp file differences 238s Testing simtemp . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/topol -maxwarn 10 >grompp.out 2>grompp.err 238s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 238s gmx_d mdrun -notunepme >mdrun.out 2>&1 239s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 239s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 239s PASSED but check mdp file differences 239s Testing transformAtoB . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/topol -maxwarn 10 >grompp.out 2>grompp.err 239s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 239s gmx_d mdrun -notunepme >mdrun.out 2>&1 239s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 239s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 239s PASSED but check mdp file differences 239s Testing vdwalone . . . gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/topol -maxwarn 10 >grompp.out 2>grompp.err 239s gmx_d check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_d.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 239s gmx_d mdrun -notunepme >mdrun.out 2>&1 240s gmx_d check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_d.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 240s gmx_d check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_d.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 240s PASSED but check mdp file differences 240s All 10 freeenergy tests PASSED 240s All 0 extra tests PASSED 240s Testing linfix . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/topol -maxwarn 2 >grompp.out 2>grompp.err 240s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err 240s gmx_d mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1 240s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0 240s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 0.05 240s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/edsam_reference.xvg and linfix.xvg ... all within tolerance of 1e-06 240s Testing linacc . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/topol -maxwarn 2 >grompp.out 2>grompp.err 240s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/eigenvec.trr -outfrq 2 -linacc 1 -accdir +1 -o sam.edi 1>make_edi.out 2>make_edi.err 240s gmx_d mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1 240s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0 240s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.005 240s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/edsam_reference.xvg and linacc.xvg ... all within tolerance of 0.001 240s Checking monotonicity for column 2 of file linacc.xvg ... values of column 2 are increasing monotonically. 240s Testing radfix . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/topol -maxwarn 2 >grompp.out 2>grompp.err 240s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/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 240s gmx_d mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1 240s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 240s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0.05 240s Comparing column #4 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/edsam_reference.xvg and radfix.xvg ... all within tolerance of 0 240s Checking radius for file radfix.xvg ... all values within tolerance of 1e-05 240s Testing radacc . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/topol -maxwarn 2 >grompp.out 2>grompp.err 240s echo 0 | gmx_d make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/eigenvec.trr -outfrq 3 -radacc 1-2 -o sam.edi 1>make_edi.out 2>make_edi.err 240s gmx_d mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1 240s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0 240s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/edsam_reference.xvg and radacc.xvg ... all within tolerance of 0.05 240s Checking radius for file radacc.xvg ... all values within tolerance of 1e-05 240s Checking monotonicity for column 4 of file radacc.xvg ... values of column 4 are increasing monotonically. 240s Testing radcon . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/topol -maxwarn 2 >grompp.out 2>grompp.err 240s echo 0 0 | gmx_d make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/eigenvec.trr -outfrq 1 -radcon 1-2 -tar /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/target.pdb -o sam.edi 1>make_edi.out 2>make_edi.err 240s gmx_d mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1 240s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0 240s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/edsam_reference.xvg and radcon.xvg ... all within tolerance of 0.05 240s Checking radius for file radcon.xvg ... all values within tolerance of 1e-05 240s Checking monotonicity for column 4 of file radcon.xvg ... values of column 4 are decreasing monotonically. 240s Testing flooding1 . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/topol -maxwarn 2 >grompp.out 2>grompp.err 240s gmx_d mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1 240s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 0 240s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 240s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 240s Comparing column #3 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 240s Comparing column #4 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 240s Comparing column #5 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1e-05 240s Comparing column #6 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 240s Comparing column #7 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/edsam_reference.xvg and flooding1.xvg ... all within tolerance of 1 240s Testing flooding2 . . . 240s gmx_d grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/topol -maxwarn 2 >grompp.out 2>grompp.err 241s gmx_d mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1 241s Comparing column #0 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0 241s Comparing column #1 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.05 241s Comparing column #2 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 241s Comparing column #3 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 241s Comparing column #4 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 241s Comparing column #5 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 0.025 241s Comparing column #6 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 250 241s Comparing column #7 of .xvg files /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/edsam_reference.xvg and flooding2.xvg ... all within tolerance of 1000 241s All 7 essential dynamics tests PASSED 241s ============================================================= 241s Starting regression tests: MPI build, single precision (only) 241s ============================================================= 241s Will test on 4 MPI ranks (if possible) 243s Testing acetonitrilRF . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/topol -maxwarn 10 >grompp.out 2>grompp.err 243s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 243s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 243s 243s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/acetonitrilRF gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1' was -1 243s FAILED. Check mdrun.out, md.log file(s) in acetonitrilRF for acetonitrilRF 243s Testing aminoacids . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/topol -maxwarn 10 >grompp.out 2>grompp.err 244s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 244s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids gmx_mpi mdrun -notunepme >mdrun.out 2>&1 244s 244s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/aminoacids gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 244s FAILED. Check mdrun.out, md.log file(s) in aminoacids for aminoacids 244s Testing argon . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/topol -maxwarn 10 >grompp.out 2>grompp.err 244s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 245s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 245s 245s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/argon gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1' was -1 245s FAILED. Check mdrun.out, md.log file(s) in argon for argon 245s Testing awh_multibias . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/index >grompp.out 2>grompp.err 245s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 245s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias gmx_mpi mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1 245s 245s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias gmx_mpi mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multibias/continue -noappend >mdrun.out 2>&1' was -1 245s FAILED. Check mdrun.out, md.log file(s) in awh_multibias for awh_multibias 245s Testing awh_multidim . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/index >grompp.out 2>grompp.err 245s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 246s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim gmx_mpi mdrun -notunepme >mdrun.out 2>&1 246s 246s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/awh_multidim gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 246s FAILED. Check mdrun.out, md.log file(s) in awh_multidim for awh_multidim 246s Testing butane . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/topol -maxwarn 10 >grompp.out 2>grompp.err 246s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 246s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane gmx_mpi mdrun -notunepme >mdrun.out 2>&1 246s 246s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/butane gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 246s FAILED. Check mdrun.out, md.log file(s) in butane for butane 246s Testing cbt . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/topol -maxwarn 10 >grompp.out 2>grompp.err 247s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 247s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 247s 247s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/cbt gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1' was -1 247s FAILED. Check mdrun.out, md.log file(s) in cbt for cbt 247s Testing dd121 . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/topol -maxwarn 10 >grompp.out 2>grompp.err 247s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 247s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1 247s 247s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 247s FAILED. Check mdrun.out, md.log file(s) in dd121 for dd121 247s Testing dec+water . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/topol -maxwarn 10 >grompp.out 2>grompp.err 248s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 248s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 248s 248s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/dec+water gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1' was -1 248s FAILED. Check mdrun.out, md.log file(s) in dec+water for dec+water 248s Testing distance_restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 248s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 249s mpirun -np 1 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 249s gmx_mpi check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err 249s gmx_mpi check -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/distance_restraints/reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err 250s PASSED but check mdp file differences 250s Testing ethyleenglycol . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/topol -maxwarn 10 >grompp.out 2>grompp.err 250s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 250s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol gmx_mpi mdrun -notunepme >mdrun.out 2>&1 250s 250s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/ethyleenglycol gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 250s FAILED. Check mdrun.out, md.log file(s) in ethyleenglycol for ethyleenglycol 250s Testing field . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/topol -maxwarn 10 >grompp.out 2>grompp.err 251s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 251s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field gmx_mpi mdrun -notunepme >mdrun.out 2>&1 251s 251s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/field gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 251s FAILED. Check mdrun.out, md.log file(s) in field for field 251s Testing nacl . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/topol -maxwarn 10 >grompp.out 2>grompp.err 252s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 252s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl gmx_mpi mdrun -notunepme >mdrun.out 2>&1 252s 252s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nacl gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 252s FAILED. Check mdrun.out, md.log file(s) in nacl for nacl 252s Testing nbnxn-energy-groups . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/topol -maxwarn 10 >grompp.out 2>grompp.err 252s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 252s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 252s 252s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-energy-groups gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1' was -1 252s FAILED. Check mdrun.out, md.log file(s) in nbnxn-energy-groups for nbnxn-energy-groups 252s Testing nbnxn-free-energy . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/topol -maxwarn 10 >grompp.out 2>grompp.err 253s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 253s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy gmx_mpi mdrun -notunepme >mdrun.out 2>&1 253s 253s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 253s FAILED. Check mdrun.out, md.log file(s) in nbnxn-free-energy for nbnxn-free-energy 253s Testing nbnxn-free-energy-vv . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/topol -maxwarn 10 >grompp.out 2>grompp.err 253s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 254s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv gmx_mpi mdrun -notunepme >mdrun.out 2>&1 254s 254s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-free-energy-vv gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 254s FAILED. Check mdrun.out, md.log file(s) in nbnxn-free-energy-vv for nbnxn-free-energy-vv 254s Testing nbnxn-ljpme-geometric . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 254s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 254s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1 254s 254s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 254s FAILED. Check mdrun.out, md.log file(s) in nbnxn-ljpme-geometric for nbnxn-ljpme-geometric 254s Testing nbnxn-ljpme-LB . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/topol -maxwarn 10 >grompp.out 2>grompp.err 254s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 255s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB gmx_mpi mdrun -notunepme >mdrun.out 2>&1 255s 255s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 255s FAILED. Check mdrun.out, md.log file(s) in nbnxn-ljpme-LB for nbnxn-ljpme-LB 255s Testing nbnxn-ljpme-LB-geometric . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/topol -maxwarn 10 >grompp.out 2>grompp.err 255s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 255s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1 255s 255s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-ljpme-LB-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 255s FAILED. Check mdrun.out, md.log file(s) in nbnxn-ljpme-LB-geometric for nbnxn-ljpme-LB-geometric 255s Testing nbnxn-vdw-force-switch . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 256s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 256s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1 256s 256s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 256s FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-force-switch for nbnxn-vdw-force-switch 256s Testing nbnxn-vdw-potential-switch . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/topol -maxwarn 10 >grompp.out 2>grompp.err 256s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 256s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1 256s 256s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 256s FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-potential-switch for nbnxn-vdw-potential-switch 256s Testing nbnxn-vdw-potential-switch-argon . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon/topol -maxwarn 10 >grompp.out 2>grompp.err 257s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon gmx_mpi mdrun -notunepme >mdrun.out 2>&1 257s 257s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn-vdw-potential-switch-argon gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 257s FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-potential-switch-argon for nbnxn-vdw-potential-switch-argon 257s Testing nbnxn_pme . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme/topol -maxwarn 10 >grompp.out 2>grompp.err 257s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/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.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1 258s 258s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 258s FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme for nbnxn_pme 258s Testing nbnxn_pme_order5 . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/topol -maxwarn 10 >grompp.out 2>grompp.err 258s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 258s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1 258s 258s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 258s FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme_order5 for nbnxn_pme_order5 258s Testing nbnxn_pme_order6 . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/topol -maxwarn 10 >grompp.out 2>grompp.err 258s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 259s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1 259s 259s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 259s FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme_order6 for nbnxn_pme_order6 259s Testing nbnxn_rf . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/topol -maxwarn 10 >grompp.out 2>grompp.err 259s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 259s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1 259s 259s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 259s FAILED. Check mdrun.out, md.log file(s) in nbnxn_rf for nbnxn_rf 259s Testing nbnxn_rzero . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/topol -maxwarn 10 >grompp.out 2>grompp.err 260s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 260s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero gmx_mpi mdrun -notunepme >mdrun.out 2>&1 260s 260s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_rzero gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 260s FAILED. Check mdrun.out, md.log file(s) in nbnxn_rzero for nbnxn_rzero 260s Testing nbnxn_vsite . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/topol -maxwarn 10 >grompp.out 2>grompp.err 260s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 260s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1 260s 260s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 260s FAILED. Check mdrun.out, md.log file(s) in nbnxn_vsite for nbnxn_vsite 260s Testing nst_mismatch . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/topol -maxwarn 10 >grompp.out 2>grompp.err 261s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 261s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch gmx_mpi mdrun -notunepme >mdrun.out 2>&1 261s 261s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/nst_mismatch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 261s FAILED. Check mdrun.out, md.log file(s) in nst_mismatch for nst_mismatch 261s Testing octahedron . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/topol -maxwarn 10 >grompp.out 2>grompp.err 261s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 262s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1 262s 262s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 262s FAILED. Check mdrun.out, md.log file(s) in octahedron for octahedron 262s Testing orientation-restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 262s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 262s mpirun -np 1 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 266s gmx_mpi check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/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.6iPn3l/build.thf/src/regressiontests/complex/orientation-restraints/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 position-restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 267s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 268s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 268s 268s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 268s FAILED. Check mdrun.out, md.log file(s) in position-restraints for position-restraints 268s Testing pr-vrescale . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/topol -maxwarn 10 >grompp.out 2>grompp.err 268s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 268s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale gmx_mpi mdrun -notunepme >mdrun.out 2>&1 268s 268s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pr-vrescale gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 268s FAILED. Check mdrun.out, md.log file(s) in pr-vrescale for pr-vrescale 268s Testing pull_constraint . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/index >grompp.out 2>grompp.err 269s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 269s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint gmx_mpi mdrun -notunepme >mdrun.out 2>&1 269s 269s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_constraint gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 269s FAILED. Check mdrun.out, md.log file(s) in pull_constraint for pull_constraint 269s Testing pull_cylinder . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/index >grompp.out 2>grompp.err 269s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 270s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder gmx_mpi mdrun -notunepme >mdrun.out 2>&1 270s 270s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_cylinder gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 270s FAILED. Check mdrun.out, md.log file(s) in pull_cylinder for pull_cylinder 270s Testing pull_geometry_angle . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/index >grompp.out 2>grompp.err 270s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 270s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle gmx_mpi mdrun -notunepme >mdrun.out 2>&1 270s 270s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 270s FAILED. Check mdrun.out, md.log file(s) in pull_geometry_angle for pull_geometry_angle 270s Testing pull_geometry_angle-axis . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/index >grompp.out 2>grompp.err 270s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 271s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis gmx_mpi mdrun -notunepme >mdrun.out 2>&1 271s 271s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_angle-axis gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 271s FAILED. Check mdrun.out, md.log file(s) in pull_geometry_angle-axis for pull_geometry_angle-axis 271s Testing pull_geometry_dihedral . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/index >grompp.out 2>grompp.err 271s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 271s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral gmx_mpi mdrun -notunepme >mdrun.out 2>&1 271s 271s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/pull_geometry_dihedral gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 271s FAILED. Check mdrun.out, md.log file(s) in pull_geometry_dihedral for pull_geometry_dihedral 271s Testing reb . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/topol -maxwarn 10 >grompp.out 2>grompp.err 272s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 272s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1 272s 272s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/reb gmx_mpi mdrun -nb cpu -notunepme >mdrun.out 2>&1' was -1 272s FAILED. Check mdrun.out, md.log file(s) in reb for reb 272s Testing sw . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/topol -maxwarn 10 >grompp.out 2>grompp.err 272s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 272s mpirun -np 1 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw gmx_mpi mdrun -notunepme >mdrun.out 2>&1 273s gmx_mpi check -e /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/sw/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.6iPn3l/build.thf/src/regressiontests/complex/sw/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 swap_x . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/index >grompp.out 2>grompp.err 274s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 275s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x gmx_mpi mdrun -notunepme >mdrun.out 2>&1 275s 275s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_x gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 275s FAILED. Check mdrun.out, md.log file(s) in swap_x for swap_x 275s Testing swap_y . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/index >grompp.out 2>grompp.err 275s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 276s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y gmx_mpi mdrun -notunepme >mdrun.out 2>&1 276s 276s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_y gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 276s FAILED. Check mdrun.out, md.log file(s) in swap_y for swap_y 276s Testing swap_z . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/topol -maxwarn 10 -n /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/index >grompp.out 2>grompp.err 276s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 276s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z gmx_mpi mdrun -notunepme >mdrun.out 2>&1 276s 276s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/swap_z gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 276s FAILED. Check mdrun.out, md.log file(s) in swap_z for swap_z 276s Testing tip4p . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/topol -maxwarn 10 >grompp.out 2>grompp.err 277s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 277s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p gmx_mpi mdrun -notunepme >mdrun.out 2>&1 277s 277s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 277s FAILED. Check mdrun.out, md.log file(s) in tip4p for tip4p 277s Testing tip4p_continue . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/topol -maxwarn 10 >grompp.out 2>grompp.err 278s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 278s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue gmx_mpi mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1 278s 278s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue gmx_mpi mdrun -notunepme -cpi /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4p_continue/continue -noappend >mdrun.out 2>&1' was -1 278s FAILED. Check mdrun.out, md.log file(s) in tip4p_continue for tip4p_continue 278s Testing tip4pflex . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/topol -maxwarn 10 >grompp.out 2>grompp.err 278s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 279s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex gmx_mpi mdrun -notunepme >mdrun.out 2>&1 279s 279s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/tip4pflex gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 279s FAILED. Check mdrun.out, md.log file(s) in tip4pflex for tip4pflex 279s Testing urea . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/topol -maxwarn 10 >grompp.out 2>grompp.err 279s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 279s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea gmx_mpi mdrun -notunepme >mdrun.out 2>&1 279s 279s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/urea gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 279s FAILED. Check mdrun.out, md.log file(s) in urea for urea 279s Testing walls . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/topol -maxwarn 10 >grompp.out 2>grompp.err 280s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 280s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls gmx_mpi mdrun -notunepme >mdrun.out 2>&1 280s 280s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/complex/walls gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 280s FAILED. Check mdrun.out, md.log file(s) in walls for walls 280s 45 out of 48 complex tests FAILED 280s Testing coulandvdwsequential_coul . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/topol -maxwarn 10 >grompp.out 2>grompp.err 280s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 281s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul gmx_mpi mdrun -notunepme >mdrun.out 2>&1 281s 281s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_coul gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 281s FAILED. Check mdrun.out, md.log file(s) in coulandvdwsequential_coul for coulandvdwsequential_coul 281s Testing coulandvdwsequential_vdw . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/topol -maxwarn 10 >grompp.out 2>grompp.err 281s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 282s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw gmx_mpi mdrun -notunepme >mdrun.out 2>&1 282s 282s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwsequential_vdw gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 282s FAILED. Check mdrun.out, md.log file(s) in coulandvdwsequential_vdw for coulandvdwsequential_vdw 282s Testing coulandvdwtogether . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/topol -maxwarn 10 >grompp.out 2>grompp.err 282s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 282s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether gmx_mpi mdrun -notunepme >mdrun.out 2>&1 282s 282s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/coulandvdwtogether gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 282s FAILED. Check mdrun.out, md.log file(s) in coulandvdwtogether for coulandvdwtogether 282s Testing expanded . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/topol -maxwarn 10 >grompp.out 2>grompp.err 283s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 283s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded gmx_mpi mdrun -notunepme >mdrun.out 2>&1 283s 283s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/expanded gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 283s FAILED. Check mdrun.out, md.log file(s) in expanded for expanded 283s Testing relative . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/topol -maxwarn 10 >grompp.out 2>grompp.err 283s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 283s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative gmx_mpi mdrun -notunepme >mdrun.out 2>&1 283s 283s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 283s FAILED. Check mdrun.out, md.log file(s) in relative for relative 283s Testing relative-position-restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 284s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 284s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 284s 284s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/relative-position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 284s FAILED. Check mdrun.out, md.log file(s) in relative-position-restraints for relative-position-restraints 284s Testing restraints . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/topol -maxwarn 10 >grompp.out 2>grompp.err 284s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 285s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1 285s 285s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 285s FAILED. Check mdrun.out, md.log file(s) in restraints for restraints 285s Testing simtemp . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/topol -maxwarn 10 >grompp.out 2>grompp.err 285s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 285s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp gmx_mpi mdrun -notunepme >mdrun.out 2>&1 285s 285s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/simtemp gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 285s FAILED. Check mdrun.out, md.log file(s) in simtemp for simtemp 285s Testing transformAtoB . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/topol -maxwarn 10 >grompp.out 2>grompp.err 286s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 286s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB gmx_mpi mdrun -notunepme >mdrun.out 2>&1 286s 286s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/transformAtoB gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 286s FAILED. Check mdrun.out, md.log file(s) in transformAtoB for transformAtoB 286s Testing vdwalone . . . gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/topol -maxwarn 10 >grompp.out 2>grompp.err 286s gmx_mpi check -s1 /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err 286s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone gmx_mpi mdrun -notunepme >mdrun.out 2>&1 286s 286s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/freeenergy/vdwalone gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1 286s FAILED. Check mdrun.out, md.log file(s) in vdwalone for vdwalone 286s 10 out of 10 freeenergy tests FAILED 286s All 0 extra tests PASSED 286s Testing linfix . . . 286s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/topol -maxwarn 2 >grompp.out 2>grompp.err 287s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix/eigenvec.trr -outfrq 1 -linfix 1 -linstep 0.0013 -o sam.edi 1>make_edi.out 2>make_edi.err 287s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix gmx_mpi mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1 287s 287s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linfix gmx_mpi mdrun -ei sam.edi -eo linfix.xvg >mdrun.out 2>&1' was -1 287s Testing linacc . . . 287s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/topol -maxwarn 2 >grompp.out 2>grompp.err 287s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc/eigenvec.trr -outfrq 2 -linacc 1 -accdir +1 -o sam.edi 1>make_edi.out 2>make_edi.err 288s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc gmx_mpi mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1 288s 288s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/linacc gmx_mpi mdrun -ei sam.edi -eo linacc.xvg >mdrun.out 2>&1' was -1 288s Testing radfix . . . 288s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix/topol -maxwarn 2 >grompp.out 2>grompp.err 288s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/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 288s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix gmx_mpi mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1 288s 288s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radfix gmx_mpi mdrun -ei sam.edi -eo radfix.xvg >mdrun.out 2>&1' was -1 288s Testing radacc . . . 288s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/topol -maxwarn 2 >grompp.out 2>grompp.err 288s echo 0 | gmx_mpi make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc/eigenvec.trr -outfrq 3 -radacc 1-2 -o sam.edi 1>make_edi.out 2>make_edi.err 289s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc gmx_mpi mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1 289s 289s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radacc gmx_mpi mdrun -ei sam.edi -eo radacc.xvg >mdrun.out 2>&1' was -1 289s Testing radcon . . . 289s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/topol -maxwarn 2 >grompp.out 2>grompp.err 289s echo 0 0 | gmx_mpi make_edi -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/eigenvec.trr -outfrq 1 -radcon 1-2 -tar /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon/target.pdb -o sam.edi 1>make_edi.out 2>make_edi.err 289s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon gmx_mpi mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1 289s 289s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/radcon gmx_mpi mdrun -ei sam.edi -eo radcon.xvg >mdrun.out 2>&1' was -1 289s Testing flooding1 . . . 289s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/topol -maxwarn 2 >grompp.out 2>grompp.err 290s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1 gmx_mpi mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1 290s 290s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1 gmx_mpi mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding1/sam.edi -eo flooding1.xvg >mdrun.out 2>&1' was -1 290s Testing flooding2 . . . 290s gmx_mpi grompp -f /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/grompp.mdp -c /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/conf -r /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/conf -p /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/topol -maxwarn 2 >grompp.out 2>grompp.err 290s mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2 gmx_mpi mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1 290s 290s Abnormal return value for 'mpirun -np 4 -wdir /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2 gmx_mpi mdrun -ei /tmp/autopkgtest.6iPn3l/build.thf/src/regressiontests/essentialdynamics/flooding2/sam.edi -eo flooding2.xvg >mdrun.out 2>&1' was -1 290s Essential dynamics tests FAILED with 7 errors! 291s autopkgtest [20:34:22]: test gromacs-regressiontests: -----------------------] 291s autopkgtest [20:34:22]: test gromacs-regressiontests: - - - - - - - - - - results - - - - - - - - - - 291s gromacs-regressiontests FAIL non-zero exit status 1 292s autopkgtest [20:34:23]: @@@@@@@@@@@@@@@@@@@@ summary 292s gromacs-regressiontests FAIL non-zero exit status 1 303s nova [W] Skipping flock for amd64 303s Creating nova instance adt-plucky-amd64-gromacs-20241116-195428-juju-7f2275-prod-proposed-migration-environment-15-9b38e095-b2c5-4668-87f3-ba69878624b9 from image adt/ubuntu-plucky-amd64-server-20241116.img (UUID b82727a2-bb7f-4d76-a476-69f4305c6899)...