0s autopkgtest [02:09:29]: starting date and time: 2024-03-23 02:09:29+0000 0s autopkgtest [02:09:29]: git checkout: 4a1cd702 l/adt_testbed: don't blame the testbed for unsolvable build deps 0s autopkgtest [02:09:29]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.bvhlozkz/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --setup-commands /home/ubuntu/autopkgtest/setup-commands/setup-testbed --apt-pocket=proposed=src:mpich,src:slurm-wlm --apt-upgrade nwchem --timeout-short=300 --timeout-copy=20000 --timeout-test=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=mpich/4.2.0-5build2 slurm-wlm/23.11.4-1.2ubuntu3' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-big --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos02-s390x-10.secgroup --name adt-noble-s390x-nwchem-20240323-020928-juju-7f2275-prod-proposed-migration-environment-2 --image adt/ubuntu-noble-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration -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,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 80s autopkgtest [02:10:49]: testbed dpkg architecture: s390x 80s autopkgtest [02:10:49]: testbed apt version: 2.7.12 80s autopkgtest [02:10:49]: @@@@@@@@@@@@@@@@@@@@ test bed setup 81s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 82s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [57.7 kB] 82s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 82s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [496 kB] 82s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [4035 kB] 82s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [661 kB] 82s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 82s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 82s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 82s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [4189 kB] 83s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 83s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [47.5 kB] 83s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 85s Fetched 9622 kB in 3s (3439 kB/s) 85s Reading package lists... 87s Reading package lists... 88s Building dependency tree... 88s Reading state information... 88s Calculating upgrade... 88s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 88s Reading package lists... 88s Building dependency tree... 88s Reading state information... 88s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 89s Unknown architecture, assuming PC-style ttyS0 89s sh: Attempting to set up Debian/Ubuntu apt sources automatically 89s sh: Distribution appears to be Ubuntu 90s Reading package lists... 90s Building dependency tree... 90s Reading state information... 90s eatmydata is already the newest version (131-1). 90s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 90s Reading package lists... 90s Building dependency tree... 90s Reading state information... 90s dbus is already the newest version (1.14.10-4ubuntu1). 90s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 90s Reading package lists... 90s Building dependency tree... 90s Reading state information... 91s rng-tools-debian is already the newest version (2.4). 91s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 91s Reading package lists... 91s Building dependency tree... 91s Reading state information... 91s The following packages will be REMOVED: 91s cloud-init* python3-configobj* python3-debconf* 91s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 91s After this operation, 3256 kB disk space will be freed. 91s (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 ... 52170 files and directories currently installed.) 91s Removing cloud-init (24.1.2-0ubuntu1) ... 92s Removing python3-configobj (5.0.8-3) ... 92s Removing python3-debconf (1.5.86) ... 92s Processing triggers for man-db (2.12.0-3) ... 92s (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 ... 51781 files and directories currently installed.) 92s Purging configuration files for cloud-init (24.1.2-0ubuntu1) ... 93s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 93s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 93s invoke-rc.d: policy-rc.d denied execution of try-restart. 93s Reading package lists... 93s Building dependency tree... 93s Reading state information... 93s linux-generic is already the newest version (6.8.0-11.11+1). 93s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 94s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 94s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 94s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 95s Reading package lists... 95s Reading package lists... 95s Building dependency tree... 95s Reading state information... 96s Calculating upgrade... 96s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 96s Reading package lists... 96s Building dependency tree... 96s Reading state information... 96s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 96s autopkgtest [02:11:05]: rebooting testbed after setup commands that affected boot 113s autopkgtest [02:11:22]: testbed running kernel: Linux 6.8.0-11-generic #11-Ubuntu SMP Tue Feb 13 23:45:46 UTC 2024 116s autopkgtest [02:11:25]: @@@@@@@@@@@@@@@@@@@@ apt-source nwchem 138s Get:1 http://ftpmaster.internal/ubuntu noble/universe nwchem 7.2.2-1build1 (dsc) [2611 B] 138s Get:2 http://ftpmaster.internal/ubuntu noble/universe nwchem 7.2.2-1build1 (tar) [167 MB] 138s Get:3 http://ftpmaster.internal/ubuntu noble/universe nwchem 7.2.2-1build1 (diff) [559 kB] 138s gpgv: Signature made Fri Jan 19 20:33:59 2024 UTC 138s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 138s gpgv: Can't check signature: No public key 138s dpkg-source: warning: cannot verify inline signature for ./nwchem_7.2.2-1build1.dsc: no acceptable signature found 170s autopkgtest [02:12:19]: testing package nwchem version 7.2.2-1build1 171s autopkgtest [02:12:20]: build not needed 262s autopkgtest [02:13:51]: test testsuite.sh: preparing testbed 264s Reading package lists... 264s Building dependency tree... 264s Reading state information... 264s Starting pkgProblemResolver with broken count: 0 264s Starting 2 pkgProblemResolver with broken count: 0 264s Done 264s The following additional packages will be installed: 264s libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 libgfortran5 264s libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 libpciaccess0 264s libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 264s mpi-default-bin nwchem nwchem-data nwchem-openmpi ocl-icd-libopencl1 264s openmpi-bin openmpi-common 264s Suggested packages: 264s scalapack-doc opencl-icd gfortran | fortran-compiler 264s The following NEW packages will be installed: 264s autopkgtest-satdep libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 264s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 264s libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 264s libxnvctrl0 mpi-default-bin nwchem nwchem-data nwchem-openmpi 264s ocl-icd-libopencl1 openmpi-bin openmpi-common 264s 0 upgraded, 24 newly installed, 0 to remove and 0 not upgraded. 264s Need to get 32.9 MB/32.9 MB of archives. 264s After this operation, 158 MB of additional disk space will be used. 264s Get:1 /tmp/autopkgtest.dMZ7J4/1-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [756 B] 264s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libatomic1 s390x 14-20240303-1ubuntu1 [9392 B] 265s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 265s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x libevent-pthreads-2.1-7 s390x 2.1.12-stable-9 [7692 B] 265s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x librdmacm1t64 s390x 50.0-2 [74.1 kB] 265s Get:6 http://ftpmaster.internal/ubuntu noble/universe s390x libfabric1 s390x 1.17.0-3build1 [566 kB] 266s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x libgfortran5 s390x 14-20240303-1ubuntu1 [598 kB] 266s Get:8 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc15 s390x 2.10.0-1 [174 kB] 266s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 267s Get:10 http://ftpmaster.internal/ubuntu noble/universe s390x libmunge2 s390x 0.5.15-3ubuntu1 [17.3 kB] 267s Get:11 http://ftpmaster.internal/ubuntu noble/main s390x libpciaccess0 s390x 0.17-3 [18.5 kB] 267s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu1 [11.7 kB] 267s Get:13 http://ftpmaster.internal/ubuntu noble/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1 [39.1 kB] 267s Get:14 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc-plugins s390x 2.10.0-1 [16.1 kB] 267s Get:15 http://ftpmaster.internal/ubuntu noble/universe s390x libpmix2 s390x 5.0.1-4 [722 kB] 268s Get:16 http://ftpmaster.internal/ubuntu noble/universe s390x libopenmpi3 s390x 4.1.6-5ubuntu1 [3024 kB] 268s Get:17 http://ftpmaster.internal/ubuntu noble/main s390x libpython3.12 s390x 3.12.2-1 [2561 kB] 269s Get:18 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-common all 4.1.6-5ubuntu1 [178 kB] 269s Get:19 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-bin s390x 4.1.6-5ubuntu1 [92.5 kB] 269s Get:20 http://ftpmaster.internal/ubuntu noble/universe s390x mpi-default-bin s390x 1.15 [2338 B] 269s Get:21 http://ftpmaster.internal/ubuntu noble/universe s390x libscalapack-openmpi2.2 s390x 2.2.1-3 [1945 kB] 270s Get:22 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-data all 7.2.2-1build1 [6095 kB] 271s Get:23 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-openmpi s390x 7.2.2-1build1 [13.5 MB] 275s Get:24 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem all 7.2.2-1build1 [18.8 kB] 275s Fetched 32.9 MB in 11s (3048 kB/s) 275s Selecting previously unselected package libatomic1:s390x. 275s (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 ... 51726 files and directories currently installed.) 275s Preparing to unpack .../00-libatomic1_14-20240303-1ubuntu1_s390x.deb ... 275s Unpacking libatomic1:s390x (14-20240303-1ubuntu1) ... 275s Selecting previously unselected package libblas3:s390x. 275s Preparing to unpack .../01-libblas3_3.12.0-3_s390x.deb ... 275s Unpacking libblas3:s390x (3.12.0-3) ... 275s Selecting previously unselected package libevent-pthreads-2.1-7:s390x. 275s Preparing to unpack .../02-libevent-pthreads-2.1-7_2.1.12-stable-9_s390x.deb ... 275s Unpacking libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 276s Selecting previously unselected package librdmacm1t64:s390x. 276s Preparing to unpack .../03-librdmacm1t64_50.0-2_s390x.deb ... 276s Unpacking librdmacm1t64:s390x (50.0-2) ... 276s Selecting previously unselected package libfabric1:s390x. 276s Preparing to unpack .../04-libfabric1_1.17.0-3build1_s390x.deb ... 276s Unpacking libfabric1:s390x (1.17.0-3build1) ... 276s Selecting previously unselected package libgfortran5:s390x. 276s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_s390x.deb ... 276s Unpacking libgfortran5:s390x (14-20240303-1ubuntu1) ... 276s Selecting previously unselected package libhwloc15:s390x. 276s Preparing to unpack .../06-libhwloc15_2.10.0-1_s390x.deb ... 276s Unpacking libhwloc15:s390x (2.10.0-1) ... 276s Selecting previously unselected package liblapack3:s390x. 276s Preparing to unpack .../07-liblapack3_3.12.0-3_s390x.deb ... 276s Unpacking liblapack3:s390x (3.12.0-3) ... 276s Selecting previously unselected package libmunge2:s390x. 276s Preparing to unpack .../08-libmunge2_0.5.15-3ubuntu1_s390x.deb ... 276s Unpacking libmunge2:s390x (0.5.15-3ubuntu1) ... 276s Selecting previously unselected package libpciaccess0:s390x. 276s Preparing to unpack .../09-libpciaccess0_0.17-3_s390x.deb ... 276s Unpacking libpciaccess0:s390x (0.17-3) ... 276s Selecting previously unselected package libxnvctrl0:s390x. 276s Preparing to unpack .../10-libxnvctrl0_510.47.03-0ubuntu1_s390x.deb ... 276s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 276s Selecting previously unselected package ocl-icd-libopencl1:s390x. 276s Preparing to unpack .../11-ocl-icd-libopencl1_2.3.2-1_s390x.deb ... 276s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1) ... 276s Selecting previously unselected package libhwloc-plugins:s390x. 276s Preparing to unpack .../12-libhwloc-plugins_2.10.0-1_s390x.deb ... 276s Unpacking libhwloc-plugins:s390x (2.10.0-1) ... 276s Selecting previously unselected package libpmix2:s390x. 276s Preparing to unpack .../13-libpmix2_5.0.1-4_s390x.deb ... 276s Unpacking libpmix2:s390x (5.0.1-4) ... 276s Selecting previously unselected package libopenmpi3:s390x. 276s Preparing to unpack .../14-libopenmpi3_4.1.6-5ubuntu1_s390x.deb ... 276s Unpacking libopenmpi3:s390x (4.1.6-5ubuntu1) ... 276s Selecting previously unselected package libpython3.12:s390x. 276s Preparing to unpack .../15-libpython3.12_3.12.2-1_s390x.deb ... 276s Unpacking libpython3.12:s390x (3.12.2-1) ... 276s Selecting previously unselected package openmpi-common. 276s Preparing to unpack .../16-openmpi-common_4.1.6-5ubuntu1_all.deb ... 276s Unpacking openmpi-common (4.1.6-5ubuntu1) ... 276s Selecting previously unselected package openmpi-bin. 276s Preparing to unpack .../17-openmpi-bin_4.1.6-5ubuntu1_s390x.deb ... 276s Unpacking openmpi-bin (4.1.6-5ubuntu1) ... 276s Selecting previously unselected package mpi-default-bin. 276s Preparing to unpack .../18-mpi-default-bin_1.15_s390x.deb ... 276s Unpacking mpi-default-bin (1.15) ... 276s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 276s Preparing to unpack .../19-libscalapack-openmpi2.2_2.2.1-3_s390x.deb ... 276s Unpacking libscalapack-openmpi2.2:s390x (2.2.1-3) ... 276s Selecting previously unselected package nwchem-data. 276s Preparing to unpack .../20-nwchem-data_7.2.2-1build1_all.deb ... 276s Unpacking nwchem-data (7.2.2-1build1) ... 276s Selecting previously unselected package nwchem-openmpi. 276s Preparing to unpack .../21-nwchem-openmpi_7.2.2-1build1_s390x.deb ... 276s Unpacking nwchem-openmpi (7.2.2-1build1) ... 277s Selecting previously unselected package nwchem. 277s Preparing to unpack .../22-nwchem_7.2.2-1build1_all.deb ... 277s Unpacking nwchem (7.2.2-1build1) ... 277s Selecting previously unselected package autopkgtest-satdep. 277s Preparing to unpack .../23-1-autopkgtest-satdep.deb ... 277s Unpacking autopkgtest-satdep (0) ... 277s Setting up libpciaccess0:s390x (0.17-3) ... 277s Setting up nwchem-data (7.2.2-1build1) ... 277s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 277s Setting up libblas3:s390x (3.12.0-3) ... 277s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 277s Setting up libmunge2:s390x (0.5.15-3ubuntu1) ... 277s Setting up libhwloc15:s390x (2.10.0-1) ... 277s Setting up libatomic1:s390x (14-20240303-1ubuntu1) ... 277s Setting up libgfortran5:s390x (14-20240303-1ubuntu1) ... 277s Setting up ocl-icd-libopencl1:s390x (2.3.2-1) ... 277s Setting up openmpi-common (4.1.6-5ubuntu1) ... 277s Setting up librdmacm1t64:s390x (50.0-2) ... 277s Setting up libpython3.12:s390x (3.12.2-1) ... 277s Setting up libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 277s Setting up libfabric1:s390x (1.17.0-3build1) ... 277s Setting up liblapack3:s390x (3.12.0-3) ... 277s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 277s Setting up libhwloc-plugins:s390x (2.10.0-1) ... 277s Setting up libpmix2:s390x (5.0.1-4) ... 277s Setting up libopenmpi3:s390x (4.1.6-5ubuntu1) ... 277s Setting up openmpi-bin (4.1.6-5ubuntu1) ... 277s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 277s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 277s Setting up mpi-default-bin (1.15) ... 277s Setting up libscalapack-openmpi2.2:s390x (2.2.1-3) ... 277s Setting up nwchem-openmpi (7.2.2-1build1) ... 277s Setting up nwchem (7.2.2-1build1) ... 277s Setting up autopkgtest-satdep (0) ... 277s Processing triggers for man-db (2.12.0-3) ... 277s Processing triggers for libc-bin (2.39-0ubuntu2) ... 280s (Reading database ... 53776 files and directories currently installed.) 280s Removing autopkgtest-satdep (0) ... 280s autopkgtest [02:14:09]: test testsuite.sh: [----------------------- 280s ===== TESTING NWCHEM WITH DEFAULT MPI INSTALLATION ===== 280s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 280s 280s 280s Running tests/cosmo_h3co/cosmo_h3co 280s 280s cleaning scratch 280s copying input and verified output files 280s running nwchem (/usr/bin/nwchem) with 1 processors 280s 308s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 308s OK 308s 308s Running tests/dft_he2+/dft_he2+ 308s 308s cleaning scratch 308s copying input and verified output files 308s running nwchem (/usr/bin/nwchem) with 1 processors 308s 356s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 356s OK 356s 356s Running tests/qmmm_grad0/qmmm_grad0 356s 356s cleaning scratch 356s copying input and verified output files 356s running nwchem (/usr/bin/nwchem) with 1 processors 356s 365s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 365s OK 365s 365s Running tests/auh2o/auh2o 365s 365s cleaning scratch 365s copying input and verified output files 365s running nwchem (/usr/bin/nwchem) with 1 processors 365s 370s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 370s OK 370s 370s Running tests/autosym/autosym 370s 370s cleaning scratch 370s copying input and verified output files 370s running nwchem (/usr/bin/nwchem) with 1 processors 370s 412s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 412s OK 412s 412s Running tests/h2mp2/h2mp2 412s 412s cleaning scratch 412s copying input and verified output files 412s running nwchem (/usr/bin/nwchem) with 1 processors 412s 420s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 420s OK 420s 420s Running tests/h2o/h2o 420s 420s cleaning scratch 420s copying input and verified output files 420s running nwchem (/usr/bin/nwchem) with 1 processors 420s 422s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 422s OK 422s 422s Running tests/hess_h2o/hess_h2o 422s 422s cleaning scratch 422s copying input and verified output files 422s running nwchem (/usr/bin/nwchem) with 1 processors 422s 442s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 442s OK 442s 442s Running tests/prop_h2o/prop_h2o 442s 442s cleaning scratch 442s copying input and verified output files 442s running nwchem (/usr/bin/nwchem) with 1 processors 442s 454s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 454s OK 454s 454s Running tests/geom_zmatrix/geom_zmatrix 454s 454s cleaning scratch 454s copying input and verified output files 454s running nwchem (/usr/bin/nwchem) with 1 processors 454s 462s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 462s OK 462s 462s Running tests/rimp2_ne/rimp2_ne 462s 462s cleaning scratch 462s copying input and verified output files 462s running nwchem (/usr/bin/nwchem) with 1 processors 462s 469s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 469s OK 469s 469s Running tests/small_intchk/small_intchk 469s 469s cleaning scratch 469s copying input and verified output files 469s running nwchem (/usr/bin/nwchem) with 1 processors 469s 485s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 485s OK 485s 485s Running tests/tagcheck/tagcheck 485s 485s cleaning scratch 485s copying input and verified output files 485s running nwchem (/usr/bin/nwchem) with 1 processors 485s 492s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 492s OK 492s 492s Running tests/testtab/testtab 492s 492s cleaning scratch 492s copying input and verified output files 492s running nwchem (/usr/bin/nwchem) with 1 processors 492s 494s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 494s OK 494s 494s Running tests/h2o_dk/h2o_dk 494s 494s cleaning scratch 494s copying input and verified output files 494s running nwchem (/usr/bin/nwchem) with 1 processors 494s 503s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 503s OK 503s 503s Running tests/cosmo_h2o/cosmo_h2o 503s 503s cleaning scratch 503s copying input and verified output files 504s running nwchem (/usr/bin/nwchem) with 1 processors 504s 508s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 508s OK 508s 508s Running tests/ch5n_nbo/ch5n_nbo 508s 508s cleaning scratch 508s copying input and verified output files 508s running nwchem (/usr/bin/nwchem) with 1 processors 508s 510s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 510s OK 510s 510s Running tests/h2s_finite/h2s_finite 510s 510s cleaning scratch 510s copying input and verified output files 510s running nwchem (/usr/bin/nwchem) with 1 processors 510s 520s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 520s OK 520s 520s Running tests/pyqa3/pyqa3 520s 520s cleaning scratch 520s copying input and verified output files 520s running nwchem (/usr/bin/nwchem) with 1 processors 520s 532s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 532s OK 532s 532s Running tests/startag/startag 532s 532s cleaning scratch 532s copying input and verified output files 532s running nwchem (/usr/bin/nwchem) with 1 processors 532s 536s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 536s OK 536s 536s Running tests/esp/esp 536s 536s cleaning scratch 536s copying input and verified output files 536s running nwchem (/usr/bin/nwchem) with 1 processors 536s 540s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 540s ESP charges match 540s 540s 540s Running tests/esp_uhf/esp_uhf 540s 540s cleaning scratch 540s copying input and verified output files 540s running nwchem (/usr/bin/nwchem) with 1 processors 540s 547s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 547s ESP charges match 547s 547s 547s Running tests/dft_bsse/dft_bsse 547s 547s cleaning scratch 547s copying input and verified output files 547s running nwchem (/usr/bin/nwchem) with 1 processors 547s 556s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 556s OK 556s 556s Running tests/dplot_dft/dplot_dft 556s 556s cleaning scratch 556s copying input and verified output files 556s running nwchem (/usr/bin/nwchem) with 1 processors 556s 559s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 559s OK 559s 559s Running tests/dft_meta/dft_meta 559s 559s cleaning scratch 559s copying input and verified output files 559s running nwchem (/usr/bin/nwchem) with 1 processors 559s 643s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 643s OK 643s 643s Running tests/dft_mpwb1khf/dft_mpwb1khf 643s 643s cleaning scratch 643s copying input and verified output files 643s running nwchem (/usr/bin/nwchem) with 1 processors 643s 654s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 654s OK 654s 654s Running tests/prop_uhf_h2o/prop_uhf_h2o 654s 654s cleaning scratch 654s copying input and verified output files 654s running nwchem (/usr/bin/nwchem) with 1 processors 654s 741s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 741s OK 741s 741s Running tests/et_zn_dimer/et_zn_dimer 741s 741s cleaning scratch 741s copying input and verified output files 741s running nwchem (/usr/bin/nwchem) with 1 processors 741s 796s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 796s OK 796s 796s Running tests/vectors_rotate/vectors_rotate 796s 796s cleaning scratch 796s copying input and verified output files 796s running nwchem (/usr/bin/nwchem) with 1 processors 796s 803s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 803s OK 803s 803s Running tests/sad_ch3hf/sad_ch3hf 803s 803s cleaning scratch 803s copying input and verified output files 803s running nwchem (/usr/bin/nwchem) with 1 processors 803s 851s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 851s OK 851s 851s Running tests/band/band 851s 851s cleaning scratch 851s copying input and verified output files 851s running nwchem (/usr/bin/nwchem) with 1 processors 851s 863s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 863s OK 863s 863s Running tests/pspw/pspw 863s 863s cleaning scratch 863s copying input and verified output files 863s running nwchem (/usr/bin/nwchem) with 1 processors 863s 887s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 887s OK 887s 887s Running tests/pspw_md/pspw_md 887s 887s cleaning scratch 887s copying input and verified output files 887s running nwchem (/usr/bin/nwchem) with 1 processors 887s 912s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 912s OK 912s 912s Running tests/pspw_stress/pspw_stress 912s 912s cleaning scratch 912s copying input and verified output files 912s running nwchem (/usr/bin/nwchem) with 1 processors 912s 944s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 944s OK 944s 944s Running tests/mcscf_ch2/mcscf_ch2 944s 944s cleaning scratch 944s copying input and verified output files 944s running nwchem (/usr/bin/nwchem) with 1 processors 944s 1038s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1038s OK 1038s 1038s Running tests/dft_li2freq/dft_li2freq 1038s 1038s cleaning scratch 1038s copying input and verified output files 1038s running nwchem (/usr/bin/nwchem) with 1 processors 1038s 1140s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1140s OK 1140s 1140s Running tests/n2_ccsd/n2_ccsd 1140s 1140s cleaning scratch 1140s copying input and verified output files 1140s running nwchem (/usr/bin/nwchem) with 1 processors 1140s 1233s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1233s OK 1233s 1233s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 1233s 1233s cleaning scratch 1233s copying input and verified output files 1233s running nwchem (/usr/bin/nwchem) with 1 processors 1233s 1239s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1239s OK 1239s 1239s Running tests/tddft_h2o/tddft_h2o 1239s 1239s cleaning scratch 1239s copying input and verified output files 1239s running nwchem (/usr/bin/nwchem) with 1 processors 1239s 1305s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1305s OK 1305s 1305s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 1305s 1305s cleaning scratch 1305s copying input and verified output files 1305s running nwchem (/usr/bin/nwchem) with 1 processors 1305s 2227s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2227s OK 2227s 2227s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 2227s 2227s cleaning scratch 2227s copying input and verified output files 2227s running nwchem (/usr/bin/nwchem) with 1 processors 2227s 2257s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2257s OK 2257s 2257s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 2257s 2257s cleaning scratch 2257s copying input and verified output files 2257s running nwchem (/usr/bin/nwchem) with 1 processors 2257s 2265s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2265s OK 2265s 2265s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 2265s 2265s cleaning scratch 2265s copying input and verified output files 2265s running nwchem (/usr/bin/nwchem) with 1 processors 2265s 2329s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2329s OK 2329s 2329s Running tests/mp2_scs_n2/mp2_scs_n2 2329s 2329s cleaning scratch 2329s copying input and verified output files 2329s running nwchem (/usr/bin/nwchem) with 1 processors 2329s 2363s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2363s OK 2363s 2363s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 2363s 2363s cleaning scratch 2363s copying input and verified output files 2363s running nwchem (/usr/bin/nwchem) with 1 processors 2363s 2436s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2436s OK 2436s 2436s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 2436s 2436s cleaning scratch 2436s copying input and verified output files 2436s running nwchem (/usr/bin/nwchem) with 1 processors 2436s 2456s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2456s OK 2456s 2456s Running tests/water/water_md 2456s 2456s cleaning scratch 2456s copying input and verified output files 2456s running nwchem (/usr/bin/nwchem) with 1 processors 2456s 2456s verifying nwout ...... skipped 2456s verifying test ....... completed 2456s 2456s Running tests/water/water_pme 2456s 2456s cleaning scratch 2456s copying input and verified output files 2456s running nwchem (/usr/bin/nwchem) with 1 processors 2456s 2456s verifying nwout ...... skipped 2456s verifying test ....... completed 2456s 2456s OK 2457s autopkgtest [02:50:26]: test testsuite.sh: -----------------------] 2457s testsuite.sh PASS 2457s autopkgtest [02:50:26]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 2458s autopkgtest [02:50:27]: test testsuite-openmpi: preparing testbed 2660s autopkgtest [02:53:49]: testbed dpkg architecture: s390x 2660s autopkgtest [02:53:49]: testbed apt version: 2.7.12 2660s autopkgtest [02:53:49]: @@@@@@@@@@@@@@@@@@@@ test bed setup 2661s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 2661s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 2661s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [495 kB] 2661s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3974 kB] 2662s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [57.7 kB] 2662s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [660 kB] 2662s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 2662s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 2662s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 2662s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [4156 kB] 2663s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 2663s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [47.5 kB] 2663s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 2664s Fetched 9525 kB in 3s (3334 kB/s) 2665s Reading package lists... 2668s Reading package lists... 2668s Building dependency tree... 2668s Reading state information... 2668s Calculating upgrade... 2668s The following packages will be upgraded: 2668s libbsd0 2669s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2669s Need to get 46.7 kB of archives. 2669s After this operation, 0 B of additional disk space will be used. 2669s Get:1 http://ftpmaster.internal/ubuntu noble/main s390x libbsd0 s390x 0.12.1-1 [46.7 kB] 2669s Fetched 46.7 kB in 1s (75.5 kB/s) 2669s (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 ... 52170 files and directories currently installed.) 2669s Preparing to unpack .../libbsd0_0.12.1-1_s390x.deb ... 2669s Unpacking libbsd0:s390x (0.12.1-1) over (0.11.8-1) ... 2669s Setting up libbsd0:s390x (0.12.1-1) ... 2669s Processing triggers for libc-bin (2.39-0ubuntu2) ... 2670s Reading package lists... 2670s Building dependency tree... 2670s Reading state information... 2670s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2670s Unknown architecture, assuming PC-style ttyS0 2670s sh: Attempting to set up Debian/Ubuntu apt sources automatically 2670s sh: Distribution appears to be Ubuntu 2671s Reading package lists... 2672s Building dependency tree... 2672s Reading state information... 2672s eatmydata is already the newest version (131-1). 2672s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2672s Reading package lists... 2672s Building dependency tree... 2672s Reading state information... 2672s dbus is already the newest version (1.14.10-4ubuntu1). 2672s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2672s Reading package lists... 2673s Building dependency tree... 2673s Reading state information... 2673s rng-tools-debian is already the newest version (2.4). 2673s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2673s Reading package lists... 2673s Building dependency tree... 2673s Reading state information... 2673s The following packages will be REMOVED: 2673s cloud-init* python3-configobj* python3-debconf* 2673s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 2673s After this operation, 3256 kB disk space will be freed. 2673s (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 ... 52170 files and directories currently installed.) 2673s Removing cloud-init (24.1.2-0ubuntu1) ... 2674s Removing python3-configobj (5.0.8-3) ... 2674s Removing python3-debconf (1.5.86) ... 2674s Processing triggers for man-db (2.12.0-3) ... 2674s (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 ... 51781 files and directories currently installed.) 2674s Purging configuration files for cloud-init (24.1.2-0ubuntu1) ... 2675s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 2675s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 2675s invoke-rc.d: policy-rc.d denied execution of try-restart. 2675s Reading package lists... 2675s Building dependency tree... 2675s Reading state information... 2676s linux-generic is already the newest version (6.8.0-11.11+1). 2676s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2676s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 2676s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 2676s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 2678s Reading package lists... 2678s Reading package lists... 2678s Building dependency tree... 2678s Reading state information... 2678s Calculating upgrade... 2678s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2678s Reading package lists... 2679s Building dependency tree... 2679s Reading state information... 2679s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 2679s autopkgtest [02:54:08]: rebooting testbed after setup commands that affected boot 2706s Reading package lists... 2706s Building dependency tree... 2706s Reading state information... 2707s Starting pkgProblemResolver with broken count: 0 2707s Starting 2 pkgProblemResolver with broken count: 0 2707s Done 2707s The following additional packages will be installed: 2707s libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 libgfortran5 2707s libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 libpciaccess0 2707s libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 2707s mpi-default-bin nwchem-data nwchem-openmpi ocl-icd-libopencl1 openmpi-bin 2707s openmpi-common 2707s Suggested packages: 2707s scalapack-doc opencl-icd gfortran | fortran-compiler 2707s The following NEW packages will be installed: 2707s autopkgtest-satdep libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 2707s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 2707s libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 2707s libxnvctrl0 mpi-default-bin nwchem-data nwchem-openmpi ocl-icd-libopencl1 2707s openmpi-bin openmpi-common 2707s 0 upgraded, 23 newly installed, 0 to remove and 0 not upgraded. 2707s Need to get 32.8 MB/32.8 MB of archives. 2707s After this operation, 158 MB of additional disk space will be used. 2707s Get:1 /tmp/autopkgtest.dMZ7J4/2-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [760 B] 2707s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libatomic1 s390x 14-20240303-1ubuntu1 [9392 B] 2707s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 2707s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x libevent-pthreads-2.1-7 s390x 2.1.12-stable-9 [7692 B] 2707s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x librdmacm1t64 s390x 50.0-2 [74.1 kB] 2708s Get:6 http://ftpmaster.internal/ubuntu noble/universe s390x libfabric1 s390x 1.17.0-3build1 [566 kB] 2708s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x libgfortran5 s390x 14-20240303-1ubuntu1 [598 kB] 2708s Get:8 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc15 s390x 2.10.0-1 [174 kB] 2708s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 2708s Get:10 http://ftpmaster.internal/ubuntu noble/universe s390x libmunge2 s390x 0.5.15-3ubuntu1 [17.3 kB] 2708s Get:11 http://ftpmaster.internal/ubuntu noble/main s390x libpciaccess0 s390x 0.17-3 [18.5 kB] 2708s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu1 [11.7 kB] 2708s Get:13 http://ftpmaster.internal/ubuntu noble/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1 [39.1 kB] 2708s Get:14 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc-plugins s390x 2.10.0-1 [16.1 kB] 2708s Get:15 http://ftpmaster.internal/ubuntu noble/universe s390x libpmix2 s390x 5.0.1-4 [722 kB] 2708s Get:16 http://ftpmaster.internal/ubuntu noble/universe s390x libopenmpi3 s390x 4.1.6-5ubuntu1 [3024 kB] 2708s Get:17 http://ftpmaster.internal/ubuntu noble/main s390x libpython3.12 s390x 3.12.2-1 [2561 kB] 2708s Get:18 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-common all 4.1.6-5ubuntu1 [178 kB] 2708s Get:19 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-bin s390x 4.1.6-5ubuntu1 [92.5 kB] 2708s Get:20 http://ftpmaster.internal/ubuntu noble/universe s390x mpi-default-bin s390x 1.15 [2338 B] 2708s Get:21 http://ftpmaster.internal/ubuntu noble/universe s390x libscalapack-openmpi2.2 s390x 2.2.1-3 [1945 kB] 2708s Get:22 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-data all 7.2.2-1build1 [6095 kB] 2709s Get:23 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-openmpi s390x 7.2.2-1build1 [13.5 MB] 2710s Fetched 32.8 MB in 3s (11.3 MB/s) 2710s Selecting previously unselected package libatomic1:s390x. 2710s (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 ... 51726 files and directories currently installed.) 2710s Preparing to unpack .../00-libatomic1_14-20240303-1ubuntu1_s390x.deb ... 2710s Unpacking libatomic1:s390x (14-20240303-1ubuntu1) ... 2710s Selecting previously unselected package libblas3:s390x. 2710s Preparing to unpack .../01-libblas3_3.12.0-3_s390x.deb ... 2710s Unpacking libblas3:s390x (3.12.0-3) ... 2710s Selecting previously unselected package libevent-pthreads-2.1-7:s390x. 2710s Preparing to unpack .../02-libevent-pthreads-2.1-7_2.1.12-stable-9_s390x.deb ... 2710s Unpacking libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 2710s Selecting previously unselected package librdmacm1t64:s390x. 2710s Preparing to unpack .../03-librdmacm1t64_50.0-2_s390x.deb ... 2710s Unpacking librdmacm1t64:s390x (50.0-2) ... 2710s Selecting previously unselected package libfabric1:s390x. 2710s Preparing to unpack .../04-libfabric1_1.17.0-3build1_s390x.deb ... 2710s Unpacking libfabric1:s390x (1.17.0-3build1) ... 2710s Selecting previously unselected package libgfortran5:s390x. 2710s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_s390x.deb ... 2710s Unpacking libgfortran5:s390x (14-20240303-1ubuntu1) ... 2710s Selecting previously unselected package libhwloc15:s390x. 2710s Preparing to unpack .../06-libhwloc15_2.10.0-1_s390x.deb ... 2710s Unpacking libhwloc15:s390x (2.10.0-1) ... 2710s Selecting previously unselected package liblapack3:s390x. 2710s Preparing to unpack .../07-liblapack3_3.12.0-3_s390x.deb ... 2710s Unpacking liblapack3:s390x (3.12.0-3) ... 2710s Selecting previously unselected package libmunge2:s390x. 2710s Preparing to unpack .../08-libmunge2_0.5.15-3ubuntu1_s390x.deb ... 2710s Unpacking libmunge2:s390x (0.5.15-3ubuntu1) ... 2710s Selecting previously unselected package libpciaccess0:s390x. 2710s Preparing to unpack .../09-libpciaccess0_0.17-3_s390x.deb ... 2710s Unpacking libpciaccess0:s390x (0.17-3) ... 2710s Selecting previously unselected package libxnvctrl0:s390x. 2710s Preparing to unpack .../10-libxnvctrl0_510.47.03-0ubuntu1_s390x.deb ... 2710s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 2710s Selecting previously unselected package ocl-icd-libopencl1:s390x. 2710s Preparing to unpack .../11-ocl-icd-libopencl1_2.3.2-1_s390x.deb ... 2710s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1) ... 2711s Selecting previously unselected package libhwloc-plugins:s390x. 2711s Preparing to unpack .../12-libhwloc-plugins_2.10.0-1_s390x.deb ... 2711s Unpacking libhwloc-plugins:s390x (2.10.0-1) ... 2711s Selecting previously unselected package libpmix2:s390x. 2711s Preparing to unpack .../13-libpmix2_5.0.1-4_s390x.deb ... 2711s Unpacking libpmix2:s390x (5.0.1-4) ... 2711s Selecting previously unselected package libopenmpi3:s390x. 2711s Preparing to unpack .../14-libopenmpi3_4.1.6-5ubuntu1_s390x.deb ... 2711s Unpacking libopenmpi3:s390x (4.1.6-5ubuntu1) ... 2711s Selecting previously unselected package libpython3.12:s390x. 2711s Preparing to unpack .../15-libpython3.12_3.12.2-1_s390x.deb ... 2711s Unpacking libpython3.12:s390x (3.12.2-1) ... 2711s Selecting previously unselected package openmpi-common. 2711s Preparing to unpack .../16-openmpi-common_4.1.6-5ubuntu1_all.deb ... 2711s Unpacking openmpi-common (4.1.6-5ubuntu1) ... 2711s Selecting previously unselected package openmpi-bin. 2711s Preparing to unpack .../17-openmpi-bin_4.1.6-5ubuntu1_s390x.deb ... 2711s Unpacking openmpi-bin (4.1.6-5ubuntu1) ... 2711s Selecting previously unselected package mpi-default-bin. 2711s Preparing to unpack .../18-mpi-default-bin_1.15_s390x.deb ... 2711s Unpacking mpi-default-bin (1.15) ... 2711s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 2711s Preparing to unpack .../19-libscalapack-openmpi2.2_2.2.1-3_s390x.deb ... 2711s Unpacking libscalapack-openmpi2.2:s390x (2.2.1-3) ... 2711s Selecting previously unselected package nwchem-data. 2711s Preparing to unpack .../20-nwchem-data_7.2.2-1build1_all.deb ... 2711s Unpacking nwchem-data (7.2.2-1build1) ... 2711s Selecting previously unselected package nwchem-openmpi. 2711s Preparing to unpack .../21-nwchem-openmpi_7.2.2-1build1_s390x.deb ... 2711s Unpacking nwchem-openmpi (7.2.2-1build1) ... 2712s Selecting previously unselected package autopkgtest-satdep. 2712s Preparing to unpack .../22-2-autopkgtest-satdep.deb ... 2712s Unpacking autopkgtest-satdep (0) ... 2712s Setting up libpciaccess0:s390x (0.17-3) ... 2712s Setting up nwchem-data (7.2.2-1build1) ... 2712s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 2712s Setting up libblas3:s390x (3.12.0-3) ... 2712s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 2712s Setting up libmunge2:s390x (0.5.15-3ubuntu1) ... 2712s Setting up libhwloc15:s390x (2.10.0-1) ... 2712s Setting up libatomic1:s390x (14-20240303-1ubuntu1) ... 2712s Setting up libgfortran5:s390x (14-20240303-1ubuntu1) ... 2712s Setting up ocl-icd-libopencl1:s390x (2.3.2-1) ... 2712s Setting up openmpi-common (4.1.6-5ubuntu1) ... 2712s Setting up librdmacm1t64:s390x (50.0-2) ... 2712s Setting up libpython3.12:s390x (3.12.2-1) ... 2712s Setting up libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 2712s Setting up libfabric1:s390x (1.17.0-3build1) ... 2712s Setting up liblapack3:s390x (3.12.0-3) ... 2712s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 2712s Setting up libhwloc-plugins:s390x (2.10.0-1) ... 2712s Setting up libpmix2:s390x (5.0.1-4) ... 2712s Setting up libopenmpi3:s390x (4.1.6-5ubuntu1) ... 2712s Setting up openmpi-bin (4.1.6-5ubuntu1) ... 2712s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 2712s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 2712s Setting up mpi-default-bin (1.15) ... 2712s Setting up libscalapack-openmpi2.2:s390x (2.2.1-3) ... 2712s Setting up nwchem-openmpi (7.2.2-1build1) ... 2712s Setting up autopkgtest-satdep (0) ... 2712s Processing triggers for man-db (2.12.0-3) ... 2712s Processing triggers for libc-bin (2.39-0ubuntu2) ... 2715s (Reading database ... 53707 files and directories currently installed.) 2715s Removing autopkgtest-satdep (0) ... 2850s autopkgtest [02:56:59]: test testsuite-openmpi: [----------------------- 2850s ===== TESTING NWCHEM BUILD FOR openmpi ===== 2850s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 2850s 2850s 2850s Running tests/cosmo_h3co/cosmo_h3co 2850s 2850s cleaning scratch 2850s copying input and verified output files 2850s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2850s 2881s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2881s OK 2881s 2881s Running tests/dft_he2+/dft_he2+ 2881s 2881s cleaning scratch 2881s copying input and verified output files 2881s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2881s 2933s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2933s OK 2933s 2933s Running tests/qmmm_grad0/qmmm_grad0 2933s 2933s cleaning scratch 2933s copying input and verified output files 2933s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2933s 2941s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2941s OK 2941s 2941s Running tests/auh2o/auh2o 2941s 2941s cleaning scratch 2941s copying input and verified output files 2941s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2941s 2947s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2947s OK 2947s 2947s Running tests/autosym/autosym 2947s 2947s cleaning scratch 2947s copying input and verified output files 2947s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2947s 2993s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2993s OK 2993s 2993s Running tests/h2mp2/h2mp2 2993s 2993s cleaning scratch 2993s copying input and verified output files 2993s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2993s 3002s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3002s OK 3002s 3002s Running tests/h2o/h2o 3002s 3002s cleaning scratch 3002s copying input and verified output files 3002s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3002s 3004s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3004s OK 3004s 3004s Running tests/hess_h2o/hess_h2o 3004s 3004s cleaning scratch 3004s copying input and verified output files 3004s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3004s 3027s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3027s OK 3027s 3027s Running tests/prop_h2o/prop_h2o 3027s 3027s cleaning scratch 3027s copying input and verified output files 3027s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3027s 3039s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3039s OK 3039s 3039s Running tests/geom_zmatrix/geom_zmatrix 3039s 3039s cleaning scratch 3039s copying input and verified output files 3039s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3039s 3047s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3047s OK 3047s 3047s Running tests/rimp2_ne/rimp2_ne 3047s 3047s cleaning scratch 3047s copying input and verified output files 3047s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3047s 3055s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3056s OK 3056s 3056s Running tests/small_intchk/small_intchk 3056s 3056s cleaning scratch 3056s copying input and verified output files 3056s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3056s 3073s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3073s OK 3073s 3073s Running tests/tagcheck/tagcheck 3073s 3073s cleaning scratch 3073s copying input and verified output files 3073s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3073s 3080s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3080s OK 3080s 3080s Running tests/testtab/testtab 3080s 3080s cleaning scratch 3080s copying input and verified output files 3080s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3080s 3083s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3083s OK 3083s 3083s Running tests/h2o_dk/h2o_dk 3083s 3083s cleaning scratch 3083s copying input and verified output files 3083s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3083s 3093s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3093s OK 3093s 3093s Running tests/cosmo_h2o/cosmo_h2o 3093s 3093s cleaning scratch 3093s copying input and verified output files 3093s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3093s 3098s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3098s OK 3098s 3098s Running tests/ch5n_nbo/ch5n_nbo 3098s 3098s cleaning scratch 3098s copying input and verified output files 3098s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3098s 3100s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3100s OK 3100s 3100s Running tests/h2s_finite/h2s_finite 3100s 3100s cleaning scratch 3100s copying input and verified output files 3100s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3100s 3110s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3110s OK 3110s 3110s Running tests/pyqa3/pyqa3 3110s 3110s cleaning scratch 3110s copying input and verified output files 3110s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3110s 3123s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3123s OK 3123s 3123s Running tests/startag/startag 3123s 3123s cleaning scratch 3123s copying input and verified output files 3123s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3123s 3127s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3127s OK 3127s 3127s Running tests/esp/esp 3127s 3127s cleaning scratch 3127s copying input and verified output files 3127s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3127s 3132s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3132s ESP charges match 3132s 3132s 3132s Running tests/esp_uhf/esp_uhf 3132s 3132s cleaning scratch 3132s copying input and verified output files 3132s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3132s 3140s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3140s ESP charges match 3140s 3140s 3140s Running tests/dft_bsse/dft_bsse 3140s 3140s cleaning scratch 3140s copying input and verified output files 3140s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3140s 3149s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3149s OK 3149s 3149s Running tests/dplot_dft/dplot_dft 3149s 3149s cleaning scratch 3149s copying input and verified output files 3149s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3149s 3152s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3152s OK 3152s 3152s Running tests/dft_meta/dft_meta 3152s 3152s cleaning scratch 3152s copying input and verified output files 3152s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3152s 3241s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3241s OK 3241s 3241s Running tests/dft_mpwb1khf/dft_mpwb1khf 3241s 3241s cleaning scratch 3241s copying input and verified output files 3241s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3241s 3254s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3254s OK 3254s 3254s Running tests/prop_uhf_h2o/prop_uhf_h2o 3254s 3254s cleaning scratch 3254s copying input and verified output files 3254s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3254s 3352s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3352s OK 3352s 3352s Running tests/et_zn_dimer/et_zn_dimer 3352s 3352s cleaning scratch 3352s copying input and verified output files 3352s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3352s 3415s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3415s OK 3415s 3415s Running tests/vectors_rotate/vectors_rotate 3415s 3415s cleaning scratch 3415s copying input and verified output files 3415s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3415s 3423s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3423s OK 3423s 3423s Running tests/sad_ch3hf/sad_ch3hf 3423s 3423s cleaning scratch 3423s copying input and verified output files 3423s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3423s 3478s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3478s OK 3478s 3478s Running tests/band/band 3478s 3478s cleaning scratch 3478s copying input and verified output files 3478s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3478s 3492s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3492s OK 3492s 3492s Running tests/pspw/pspw 3492s 3492s cleaning scratch 3492s copying input and verified output files 3492s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3492s 3518s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3518s OK 3518s 3518s Running tests/pspw_md/pspw_md 3518s 3518s cleaning scratch 3518s copying input and verified output files 3518s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3518s 3546s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3546s OK 3546s 3546s Running tests/pspw_stress/pspw_stress 3546s 3546s cleaning scratch 3546s copying input and verified output files 3546s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3546s 3581s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3581s OK 3581s 3581s Running tests/mcscf_ch2/mcscf_ch2 3581s 3581s cleaning scratch 3581s copying input and verified output files 3581s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3581s 3691s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3691s OK 3691s 3691s Running tests/dft_li2freq/dft_li2freq 3691s 3691s cleaning scratch 3691s copying input and verified output files 3691s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3691s 3803s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3803s OK 3803s 3803s Running tests/n2_ccsd/n2_ccsd 3803s 3803s cleaning scratch 3803s copying input and verified output files 3803s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3803s 3909s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3909s OK 3909s 3909s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 3909s 3909s cleaning scratch 3909s copying input and verified output files 3909s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3909s 3915s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3915s OK 3915s 3915s Running tests/tddft_h2o/tddft_h2o 3915s 3915s cleaning scratch 3915s copying input and verified output files 3915s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3915s 3988s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3988s OK 3988s 3988s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 3988s 3988s cleaning scratch 3988s copying input and verified output files 3988s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3988s 5047s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5047s OK 5047s 5047s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 5047s 5047s cleaning scratch 5047s copying input and verified output files 5047s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5047s 5082s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5082s OK 5082s 5082s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 5082s 5082s cleaning scratch 5082s copying input and verified output files 5082s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5082s 5091s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5091s OK 5091s 5091s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 5091s 5091s cleaning scratch 5091s copying input and verified output files 5091s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5091s 5168s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5168s OK 5168s 5168s Running tests/mp2_scs_n2/mp2_scs_n2 5168s 5168s cleaning scratch 5168s copying input and verified output files 5168s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5168s 5208s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5208s OK 5208s 5208s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 5208s 5208s cleaning scratch 5208s copying input and verified output files 5208s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5208s 5291s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5291s OK 5291s 5291s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 5291s 5291s cleaning scratch 5291s copying input and verified output files 5291s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5291s 5312s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5312s OK 5312s 5312s Running tests/water/water_md 5312s 5312s cleaning scratch 5312s copying input and verified output files 5312s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5312s 5313s verifying nwout ...... skipped 5313s verifying test ....... completed 5313s 5313s Running tests/water/water_pme 5313s 5313s cleaning scratch 5313s autopkgtest [03:38:02]: test testsuite-openmpi: -----------------------] 5313s copying input and verified output files 5313s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5313s 5313s verifying nwout ...... skipped 5313s verifying test ....... completed 5313s 5313s OK 5314s testsuite-openmpi PASS 5314s autopkgtest [03:38:03]: test testsuite-openmpi: - - - - - - - - - - results - - - - - - - - - - 5314s autopkgtest [03:38:03]: test testsuite-mpich: preparing testbed 5407s autopkgtest [03:39:36]: testbed dpkg architecture: s390x 5407s autopkgtest [03:39:36]: testbed apt version: 2.7.12 5407s autopkgtest [03:39:36]: @@@@@@@@@@@@@@@@@@@@ test bed setup 5408s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 5409s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [495 kB] 5409s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 5409s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [57.7 kB] 5409s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [4001 kB] 5409s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [661 kB] 5409s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 5409s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 5409s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 5409s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [4156 kB] 5410s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 5410s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [47.5 kB] 5410s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 5412s Fetched 9554 kB in 3s (3458 kB/s) 5412s Reading package lists... 5415s Reading package lists... 5415s Building dependency tree... 5415s Reading state information... 5415s Calculating upgrade... 5416s The following packages will be upgraded: 5416s libbsd0 5416s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5416s Need to get 46.7 kB of archives. 5416s After this operation, 0 B of additional disk space will be used. 5416s Get:1 http://ftpmaster.internal/ubuntu noble/main s390x libbsd0 s390x 0.12.1-1 [46.7 kB] 5416s Fetched 46.7 kB in 0s (166 kB/s) 5416s (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 ... 52170 files and directories currently installed.) 5416s Preparing to unpack .../libbsd0_0.12.1-1_s390x.deb ... 5416s Unpacking libbsd0:s390x (0.12.1-1) over (0.11.8-1) ... 5416s Setting up libbsd0:s390x (0.12.1-1) ... 5416s Processing triggers for libc-bin (2.39-0ubuntu2) ... 5417s Reading package lists... 5417s Building dependency tree... 5417s Reading state information... 5417s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5417s Unknown architecture, assuming PC-style ttyS0 5417s sh: Attempting to set up Debian/Ubuntu apt sources automatically 5417s sh: Distribution appears to be Ubuntu 5418s Reading package lists... 5419s Building dependency tree... 5419s Reading state information... 5419s eatmydata is already the newest version (131-1). 5419s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5419s Reading package lists... 5419s Building dependency tree... 5419s Reading state information... 5420s dbus is already the newest version (1.14.10-4ubuntu1). 5420s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5420s Reading package lists... 5420s Building dependency tree... 5420s Reading state information... 5420s rng-tools-debian is already the newest version (2.4). 5420s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5420s Reading package lists... 5420s Building dependency tree... 5420s Reading state information... 5421s The following packages will be REMOVED: 5421s cloud-init* python3-configobj* python3-debconf* 5421s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 5421s After this operation, 3256 kB disk space will be freed. 5421s (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 ... 52170 files and directories currently installed.) 5421s Removing cloud-init (24.1.2-0ubuntu1) ... 5421s Removing python3-configobj (5.0.8-3) ... 5422s Removing python3-debconf (1.5.86) ... 5422s Processing triggers for man-db (2.12.0-3) ... 5422s (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 ... 51781 files and directories currently installed.) 5422s Purging configuration files for cloud-init (24.1.2-0ubuntu1) ... 5423s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 5423s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 5423s invoke-rc.d: policy-rc.d denied execution of try-restart. 5423s Reading package lists... 5423s Building dependency tree... 5423s Reading state information... 5423s linux-generic is already the newest version (6.8.0-11.11+1). 5423s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5424s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 5424s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 5424s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 5426s Reading package lists... 5426s Reading package lists... 5426s Building dependency tree... 5426s Reading state information... 5426s Calculating upgrade... 5427s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5427s Reading package lists... 5427s Building dependency tree... 5427s Reading state information... 5427s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5427s autopkgtest [03:39:56]: rebooting testbed after setup commands that affected boot 5454s Reading package lists... 5455s Building dependency tree... 5455s Reading state information... 5455s Starting pkgProblemResolver with broken count: 0 5455s Starting 2 pkgProblemResolver with broken count: 0 5455s Done 5455s The following additional packages will be installed: 5455s hwloc-nox libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 5455s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmpich12 libmunge2 5455s libopenmpi3 libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 5455s libscalapack-mpich2.2 libslurm40 libxnvctrl0 mpi-default-bin mpich 5455s nwchem-data nwchem-mpich ocl-icd-libopencl1 openmpi-bin openmpi-common 5455s Suggested packages: 5455s scalapack-doc mpich-doc opencl-icd gfortran | fortran-compiler 5455s Recommended packages: 5455s libmpich-dev 5455s The following NEW packages will be installed: 5455s autopkgtest-satdep hwloc-nox libatomic1 libblas3 libevent-pthreads-2.1-7 5455s libfabric1 libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmpich12 5455s libmunge2 libopenmpi3 libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 5455s libscalapack-mpich2.2 libslurm40 libxnvctrl0 mpi-default-bin mpich 5455s nwchem-data nwchem-mpich ocl-icd-libopencl1 openmpi-bin openmpi-common 5455s 0 upgraded, 27 newly installed, 0 to remove and 0 not upgraded. 5455s Need to get 35.5 MB/35.5 MB of archives. 5455s After this operation, 167 MB of additional disk space will be used. 5455s Get:1 /tmp/autopkgtest.dMZ7J4/3-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [760 B] 5456s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libatomic1 s390x 14-20240303-1ubuntu1 [9392 B] 5456s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 5456s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x libevent-pthreads-2.1-7 s390x 2.1.12-stable-9 [7692 B] 5456s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x librdmacm1t64 s390x 50.0-2 [74.1 kB] 5456s Get:6 http://ftpmaster.internal/ubuntu noble/universe s390x libfabric1 s390x 1.17.0-3build1 [566 kB] 5457s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x libgfortran5 s390x 14-20240303-1ubuntu1 [598 kB] 5457s Get:8 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc15 s390x 2.10.0-1 [174 kB] 5457s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 5458s Get:10 http://ftpmaster.internal/ubuntu noble/universe s390x libmunge2 s390x 0.5.15-3ubuntu1 [17.3 kB] 5458s Get:11 http://ftpmaster.internal/ubuntu noble/main s390x libpciaccess0 s390x 0.17-3 [18.5 kB] 5458s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu1 [11.7 kB] 5458s Get:13 http://ftpmaster.internal/ubuntu noble/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1 [39.1 kB] 5458s Get:14 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc-plugins s390x 2.10.0-1 [16.1 kB] 5458s Get:15 http://ftpmaster.internal/ubuntu noble/universe s390x libpmix2 s390x 5.0.1-4 [722 kB] 5458s Get:16 http://ftpmaster.internal/ubuntu noble/universe s390x libopenmpi3 s390x 4.1.6-5ubuntu1 [3024 kB] 5459s Get:17 http://ftpmaster.internal/ubuntu noble/main s390x libpython3.12 s390x 3.12.2-1 [2561 kB] 5459s Get:18 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-common all 4.1.6-5ubuntu1 [178 kB] 5459s Get:19 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-bin s390x 4.1.6-5ubuntu1 [92.5 kB] 5459s Get:20 http://ftpmaster.internal/ubuntu noble/universe s390x mpi-default-bin s390x 1.15 [2338 B] 5459s Get:21 http://ftpmaster.internal/ubuntu noble/universe s390x libmpich12 s390x 4.1.2-3 [1629 kB] 5459s Get:22 http://ftpmaster.internal/ubuntu noble/universe s390x libscalapack-mpich2.2 s390x 2.2.1-3 [1947 kB] 5459s Get:23 http://ftpmaster.internal/ubuntu noble/universe s390x libslurm40 s390x 23.11.3-2ubuntu2 [594 kB] 5459s Get:24 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-data all 7.2.2-1build1 [6095 kB] 5460s Get:25 http://ftpmaster.internal/ubuntu noble/universe s390x hwloc-nox s390x 2.10.0-1 [213 kB] 5460s Get:26 http://ftpmaster.internal/ubuntu noble/universe s390x mpich s390x 4.1.2-3 [207 kB] 5460s Get:27 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-mpich s390x 7.2.2-1build1 [13.5 MB] 5462s Fetched 35.5 MB in 6s (6135 kB/s) 5462s Selecting previously unselected package libatomic1:s390x. 5462s (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 ... 51726 files and directories currently installed.) 5462s Preparing to unpack .../00-libatomic1_14-20240303-1ubuntu1_s390x.deb ... 5462s Unpacking libatomic1:s390x (14-20240303-1ubuntu1) ... 5462s Selecting previously unselected package libblas3:s390x. 5462s Preparing to unpack .../01-libblas3_3.12.0-3_s390x.deb ... 5462s Unpacking libblas3:s390x (3.12.0-3) ... 5462s Selecting previously unselected package libevent-pthreads-2.1-7:s390x. 5462s Preparing to unpack .../02-libevent-pthreads-2.1-7_2.1.12-stable-9_s390x.deb ... 5462s Unpacking libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 5462s Selecting previously unselected package librdmacm1t64:s390x. 5462s Preparing to unpack .../03-librdmacm1t64_50.0-2_s390x.deb ... 5462s Unpacking librdmacm1t64:s390x (50.0-2) ... 5462s Selecting previously unselected package libfabric1:s390x. 5462s Preparing to unpack .../04-libfabric1_1.17.0-3build1_s390x.deb ... 5462s Unpacking libfabric1:s390x (1.17.0-3build1) ... 5462s Selecting previously unselected package libgfortran5:s390x. 5462s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_s390x.deb ... 5462s Unpacking libgfortran5:s390x (14-20240303-1ubuntu1) ... 5462s Selecting previously unselected package libhwloc15:s390x. 5462s Preparing to unpack .../06-libhwloc15_2.10.0-1_s390x.deb ... 5462s Unpacking libhwloc15:s390x (2.10.0-1) ... 5462s Selecting previously unselected package liblapack3:s390x. 5462s Preparing to unpack .../07-liblapack3_3.12.0-3_s390x.deb ... 5462s Unpacking liblapack3:s390x (3.12.0-3) ... 5462s Selecting previously unselected package libmunge2:s390x. 5462s Preparing to unpack .../08-libmunge2_0.5.15-3ubuntu1_s390x.deb ... 5462s Unpacking libmunge2:s390x (0.5.15-3ubuntu1) ... 5462s Selecting previously unselected package libpciaccess0:s390x. 5462s Preparing to unpack .../09-libpciaccess0_0.17-3_s390x.deb ... 5462s Unpacking libpciaccess0:s390x (0.17-3) ... 5462s Selecting previously unselected package libxnvctrl0:s390x. 5462s Preparing to unpack .../10-libxnvctrl0_510.47.03-0ubuntu1_s390x.deb ... 5462s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 5462s Selecting previously unselected package ocl-icd-libopencl1:s390x. 5462s Preparing to unpack .../11-ocl-icd-libopencl1_2.3.2-1_s390x.deb ... 5462s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1) ... 5462s Selecting previously unselected package libhwloc-plugins:s390x. 5462s Preparing to unpack .../12-libhwloc-plugins_2.10.0-1_s390x.deb ... 5462s Unpacking libhwloc-plugins:s390x (2.10.0-1) ... 5462s Selecting previously unselected package libpmix2:s390x. 5462s Preparing to unpack .../13-libpmix2_5.0.1-4_s390x.deb ... 5462s Unpacking libpmix2:s390x (5.0.1-4) ... 5462s Selecting previously unselected package libopenmpi3:s390x. 5462s Preparing to unpack .../14-libopenmpi3_4.1.6-5ubuntu1_s390x.deb ... 5462s Unpacking libopenmpi3:s390x (4.1.6-5ubuntu1) ... 5462s Selecting previously unselected package libpython3.12:s390x. 5462s Preparing to unpack .../15-libpython3.12_3.12.2-1_s390x.deb ... 5462s Unpacking libpython3.12:s390x (3.12.2-1) ... 5462s Selecting previously unselected package openmpi-common. 5462s Preparing to unpack .../16-openmpi-common_4.1.6-5ubuntu1_all.deb ... 5462s Unpacking openmpi-common (4.1.6-5ubuntu1) ... 5462s Selecting previously unselected package openmpi-bin. 5462s Preparing to unpack .../17-openmpi-bin_4.1.6-5ubuntu1_s390x.deb ... 5462s Unpacking openmpi-bin (4.1.6-5ubuntu1) ... 5462s Selecting previously unselected package mpi-default-bin. 5462s Preparing to unpack .../18-mpi-default-bin_1.15_s390x.deb ... 5462s Unpacking mpi-default-bin (1.15) ... 5462s Selecting previously unselected package libmpich12:s390x. 5462s Preparing to unpack .../19-libmpich12_4.1.2-3_s390x.deb ... 5462s Unpacking libmpich12:s390x (4.1.2-3) ... 5463s Selecting previously unselected package libscalapack-mpich2.2:s390x. 5463s Preparing to unpack .../20-libscalapack-mpich2.2_2.2.1-3_s390x.deb ... 5463s Unpacking libscalapack-mpich2.2:s390x (2.2.1-3) ... 5463s Selecting previously unselected package libslurm40. 5463s Preparing to unpack .../21-libslurm40_23.11.3-2ubuntu2_s390x.deb ... 5463s Unpacking libslurm40 (23.11.3-2ubuntu2) ... 5463s Selecting previously unselected package nwchem-data. 5463s Preparing to unpack .../22-nwchem-data_7.2.2-1build1_all.deb ... 5463s Unpacking nwchem-data (7.2.2-1build1) ... 5463s Selecting previously unselected package hwloc-nox. 5463s Preparing to unpack .../23-hwloc-nox_2.10.0-1_s390x.deb ... 5463s Unpacking hwloc-nox (2.10.0-1) ... 5463s Selecting previously unselected package mpich. 5463s Preparing to unpack .../24-mpich_4.1.2-3_s390x.deb ... 5463s Unpacking mpich (4.1.2-3) ... 5463s Selecting previously unselected package nwchem-mpich. 5463s Preparing to unpack .../25-nwchem-mpich_7.2.2-1build1_s390x.deb ... 5463s Unpacking nwchem-mpich (7.2.2-1build1) ... 5464s Selecting previously unselected package autopkgtest-satdep. 5464s Preparing to unpack .../26-3-autopkgtest-satdep.deb ... 5464s Unpacking autopkgtest-satdep (0) ... 5464s Setting up libpciaccess0:s390x (0.17-3) ... 5464s Setting up nwchem-data (7.2.2-1build1) ... 5464s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 5464s Setting up libslurm40 (23.11.3-2ubuntu2) ... 5464s Setting up libblas3:s390x (3.12.0-3) ... 5464s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 5464s Setting up libmunge2:s390x (0.5.15-3ubuntu1) ... 5464s Setting up libhwloc15:s390x (2.10.0-1) ... 5464s Setting up libatomic1:s390x (14-20240303-1ubuntu1) ... 5464s Setting up libgfortran5:s390x (14-20240303-1ubuntu1) ... 5464s Setting up libmpich12:s390x (4.1.2-3) ... 5464s Setting up ocl-icd-libopencl1:s390x (2.3.2-1) ... 5464s Setting up openmpi-common (4.1.6-5ubuntu1) ... 5464s Setting up librdmacm1t64:s390x (50.0-2) ... 5464s Setting up libpython3.12:s390x (3.12.2-1) ... 5464s Setting up libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 5464s Setting up libfabric1:s390x (1.17.0-3build1) ... 5464s Setting up liblapack3:s390x (3.12.0-3) ... 5464s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 5464s Setting up hwloc-nox (2.10.0-1) ... 5464s Setting up libhwloc-plugins:s390x (2.10.0-1) ... 5464s Setting up libpmix2:s390x (5.0.1-4) ... 5464s Setting up mpich (4.1.2-3) ... 5464s update-alternatives: using /usr/bin/mpicc.mpich to provide /usr/bin/mpicc (mpi) in auto mode 5464s update-alternatives: using /usr/bin/mpirun.mpich to provide /usr/bin/mpirun (mpirun) in auto mode 5464s Setting up libopenmpi3:s390x (4.1.6-5ubuntu1) ... 5464s Setting up openmpi-bin (4.1.6-5ubuntu1) ... 5464s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 5464s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 5464s Setting up mpi-default-bin (1.15) ... 5464s Setting up libscalapack-mpich2.2:s390x (2.2.1-3) ... 5464s Setting up nwchem-mpich (7.2.2-1build1) ... 5464s Setting up autopkgtest-satdep (0) ... 5464s Processing triggers for man-db (2.12.0-3) ... 5464s Processing triggers for libc-bin (2.39-0ubuntu2) ... 5467s (Reading database ... 53777 files and directories currently installed.) 5467s Removing autopkgtest-satdep (0) ... 5609s autopkgtest [03:42:58]: test testsuite-mpich: [----------------------- 5609s ===== TESTING NWCHEM BUILD FOR mpich ===== 5609s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 5609s 5609s 5609s Running tests/cosmo_h3co/cosmo_h3co 5609s 5609s cleaning scratch 5609s copying input and verified output files 5609s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5609s 5610s NWChem execution failed 5610s -lineq- algorithm = 0 5610s -bem- low level = 2 5610s -bem- from -octahedral- 5610s gaussian surface charge width = 4.50000 5610s degree of switching = 1.00000 5610s switching function tolerance = 0.00010 5610s atomic radii = 5610s -------------- 5610s 1 8.000 1.720 5610s 2 6.000 2.000 5610s 3 1.000 1.300 5610s 4 1.000 1.300 5610s 5 1.000 1.300 5610s ...... end of -cosmo- initialization ...... 5610s 5610s 5610s NWChem SCF Module 5610s ----------------- 5610s 5610s 5610s 5610s ao basis = "ao basis" 5610s functions = 36 5610s atoms = 5 5610s closed shells = 9 5610s open shells = 0 5610s charge = -1.00 5610s wavefunction = RHF 5610s input vectors = atomic 5610s output vectors = ./h3co_dat.movecs 5610s use symmetry = T 5610s symmetry adapt = T 5610s 5610s 5610s Summary of "ao basis" -> "ao basis" (cartesian) 5610s ------------------------------------------------------------------------------ 5610s Tag Description Shells Functions and Types 5610s ---------------- ------------------------------ ------ --------------------- 5610s o 6-31g* 6 15 3s2p1d 5610s c 6-31g* 6 15 3s2p1d 5610s h 6-31g* 2 2 2s 5610s 5610s 5610s Symmetry analysis of basis 5610s -------------------------- 5610s 5610s a1 16 5610s a2 0 5610s e 20 5610s 5610s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5610s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff866205dc] 5610s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8662933a] 5610s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff865805b2] 5610s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff86582d78] 5610s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff86418bda] 5610s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1003301e] 5610s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa10037468] 5610s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0ffca4f4] 5610s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0ffcac34] 5610s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa0ff515dc] 5610s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa0db7d200] 5610s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa0db60a38] 5610s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0d8ed6ce] 5610s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa0d8ea4fe] 5610s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa0d8a3232] 5610s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa0d3bc456] 5610s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa0d3be0b8] 5610s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa0d4f8dc4] 5610s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa0d3beefe] 5610s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa0d3aa85c] 5610s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0d39f982] 5610s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0d39ff32] 5610s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8532baac] 5610s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8532bbae] 5610s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0d39db10] 5610s internal ABORT - process 0 5610s 5610s Running tests/dft_he2+/dft_he2+ 5610s 5610s cleaning scratch 5610s copying input and verified output files 5610s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5610s 5611s NWChem execution failed 5611s he (Helium) 5611s ----------- 5611s Exponent Coefficients 5611s -------------- --------------------------------------------------------- 5611s 1 S 5.40000000E+01 1.000000 5611s 5611s 2 S 9.00000000E+00 1.000000 5611s 5611s 3 S 3.60000000E-01 1.000000 5611s 5611s 4 S 1.80000000E+00 1.000000 5611s 5611s 5 P 1.80000000E+00 1.000000 5611s 5611s 6 D 1.80000000E+00 1.000000 5611s 5611s 5611s 5611s Summary of "cd basis" -> "" (cartesian) 5611s ------------------------------------------------------------------------------ 5611s Tag Description Shells Functions and Types 5611s ---------------- ------------------------------ ------ --------------------- 5611s he DGauss A2 DFT Coulomb Fitting 6 13 4s1p1d 5611s 5611s 5611s 5611s NWChem DFT Module 5611s ----------------- 5611s 5611s 5611s he2+ hcth functional 5611s 5611s 5611s 5611s 5611s Summary of "ao basis" -> "ao basis" (cartesian) 5611s ------------------------------------------------------------------------------ 5611s Tag Description Shells Functions and Types 5611s ---------------- ------------------------------ ------ --------------------- 5611s he modified:DZVP (DFT Orbital) 3 5 2s1p 5611s 5611s 5611s Symmetry analysis of basis 5611s -------------------------- 5611s 5611s a1 4 5611s a2 1 5611s b1 1 5611s b2 4 5611s 5611s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8a0205dc] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8a02933a] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff89f805b2] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff89f82d78] 5611s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff89e18bda] 5611s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0dab301e] 5611s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa0dab7468] 5611s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0da4a4f4] 5611s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0da4ac34] 5611s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa0d9d15dc] 5611s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa0b5fd200] 5611s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa0b5e0a38] 5611s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0b36d6ce] 5611s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa0b09b4ca] 5611s /usr/bin/nwchem.mpich(+0x211068) [0x2aa0b011068] 5611s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa0ae3c4b4] 5611s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa0ae3e0b8] 5611s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa0ae2a766] 5611s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0ae1f982] 5611s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0ae1ff32] 5611s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff88d2baac] 5611s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff88d2bbae] 5611s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0ae1db10] 5611s internal ABORT - process 0 5611s 5611s Running tests/qmmm_grad0/qmmm_grad0 5611s 5611s cleaning scratch 5611s copying input and verified output files 5611s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5611s 5611s NWChem execution failed 5611s hardfail = no 5611s 5611s 5611s Directory information 5611s --------------------- 5611s 5611s 0 permanent = . 5611s 0 scratch = . 5611s 5611s 5611s 5611s 5611s NWChem Input Module 5611s ------------------- 5611s 5611s 5611s QM/MM Ala-Ser-Ala: Ser sidechain in QM 5611s -------------------------------------- 5611s library name resolved from: environment 5611s library file name is: 5611s 5611s 5611s 5611s Summary of "ao basis" -> "" (cartesian) 5611s ------------------------------------------------------------------------------ 5611s Tag Description Shells Functions and Types 5611s ---------------- ------------------------------ ------ --------------------- 5611s * 6-31G* on all atoms 5611s 5611s 5611s in qmmm_input: 5611s out of qmmm_input: 5611s **************************************************** 5611s * NWChem QM/MM Interface Module * 5611s * * 5611s * Developed Marat Valiev 2004 * 5611s **************************************************** 5611s QM/MM Interface Parameters 5611s -------------------------- 5611s operation task:operation gradient 5611s reference energy qmmm:uqmatm -114.770000 5611s bqzone radius qmmm:bqzone 9.000000 5611s excluded bq's qmmm:bq_exclude all 5611s link atom type qmmm:linkatm hydrogens 5611s optimization method qmmm:optimization bfgs 5611s ecp on link atoms qmmm:link_ecp auto 5611s interface api qmmm:interface qm 5611s ------------------------------------------------------ 5611s 5611s 5611s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9a6205dc] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9a62933a] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9a5805b2] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9a582d78] 5611s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9a418bda] 5611s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2ccb301e] 5611s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2ccb7468] 5611s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2cc4a4f4] 5611s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2cc4ac34] 5611s /usr/bin/nwchem.mpich(+0x2bf27c8) [0x2aa2cbf27c8] 5611s /usr/bin/nwchem.mpich(+0x11eeb98) [0x2aa2b1eeb98] 5611s /usr/bin/nwchem.mpich(+0x11f3704) [0x2aa2b1f3704] 5611s /usr/bin/nwchem.mpich(+0xb33604) [0x2aa2ab33604] 5611s /usr/bin/nwchem.mpich(+0x12ee69a) [0x2aa2b2ee69a] 5611s /usr/bin/nwchem.mpich(+0x12e677e) [0x2aa2b2e677e] 5611s /usr/bin/nwchem.mpich(+0x29ab8) [0x2aa2a029ab8] 5611s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2a01f982] 5611s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2a01ff32] 5611s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9932baac] 5611s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9932bbae] 5611s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2a01db10] 5611s internal ABORT - process 0 5611s 5611s Running tests/auh2o/auh2o 5611s 5611s cleaning scratch 5611s copying input and verified output files 5611s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5611s 5611s NWChem execution failed 5611s 3 U-p Both 2.00 5.987975 126.581459 5611s 5611s 4 U-d Both 0.00 219.266616 3.000000 5611s 4 U-d Both 1.00 122.729779 55.679315 5611s 4 U-d Both 2.00 63.106337 449.198734 5611s 4 U-d Both 2.00 18.368452 215.026909 5611s 4 U-d Both 2.00 4.497284 64.084100 5611s 5611s 5 U-f Both 0.00 108.550604 4.000000 5611s 5 U-f Both 1.00 56.479553 51.806534 5611s 5 U-f Both 2.00 29.206916 231.218311 5611s 5 U-f Both 2.00 9.544054 119.004739 5611s 5 U-f Both 2.00 2.896512 15.342419 5611s 5611s NWChem SCF Module 5611s ----------------- 5611s 5611s 5611s Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry 5611s 5611s 5611s 5611s ao basis = "ao basis" 5611s functions = 48 5611s atoms = 7 5611s closed shells = 19 5611s open shells = 0 5611s charge = 1.00 5611s wavefunction = RHF 5611s input vectors = atomic 5611s output vectors = ./Au+(H2O)2.movecs 5611s use symmetry = T 5611s symmetry adapt = T 5611s 5611s 5611s Summary of "ao basis" -> "ao basis" (spherical) 5611s ------------------------------------------------------------------------------ 5611s Tag Description Shells Functions and Types 5611s ---------------- ------------------------------ ------ --------------------- 5611s Au LANL2DZ ECP 8 22 3s3p2d 5611s H 6-31g 2 2 2s 5611s O 6-31g 5 9 3s2p 5611s 5611s 5611s Symmetry analysis of basis 5611s -------------------------- 5611s 5611s a 25 5611s b 23 5611s 5611s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff93f205dc] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff93f2933a] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff93e805b2] 5611s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff93e82d78] 5611s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff93d18bda] 5611s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa330b301e] 5611s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa330b7468] 5611s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3304a4f4] 5611s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3304ac34] 5611s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa32fd15dc] 5611s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa30bfd200] 5611s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa30be0a38] 5611s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3096d6ce] 5611s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3096a4fe] 5611s /usr/bin/nwchem.mpich(+0xe37a4) [0x2aa304e37a4] 5611s /usr/bin/nwchem.mpich(+0x3b08a) [0x2aa3043b08a] 5611s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3043bae8] 5611s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3042a720] 5611s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3041f982] 5611s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3041ff32] 5611s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff92c2baac] 5611s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff92c2bbae] 5611s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3041db10] 5611s internal ABORT - process 0 5611s 5611s Running tests/autosym/autosym 5611s 5611s cleaning scratch 5611s copying input and verified output files 5611s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5611s 5612s NWChem execution failed 5612s 2 S 2.22289900E-01 0.700115 5612s 5612s 3 P 2.94124940E+00 0.155916 5612s 3 P 6.83483100E-01 0.607684 5612s 3 P 2.22289900E-01 0.391957 5612s 5612s h (Hydrogen) 5612s ------------ 5612s Exponent Coefficients 5612s -------------- --------------------------------------------------------- 5612s 1 S 3.42525091E+00 0.154329 5612s 1 S 6.23913730E-01 0.535328 5612s 1 S 1.68855400E-01 0.444635 5612s 5612s 5612s 5612s Summary of "ao basis" -> "ao basis" (spherical) 5612s ------------------------------------------------------------------------------ 5612s Tag Description Shells Functions and Types 5612s ---------------- ------------------------------ ------ --------------------- 5612s c sto-3g 3 5 2s1p 5612s h sto-3g 1 1 1s 5612s 5612s 5612s NWChem SCF Module 5612s ----------------- 5612s 5612s 5612s 5612s ao basis = "ao basis" 5612s functions = 9 5612s atoms = 5 5612s closed shells = 5 5612s open shells = 0 5612s charge = 0.00 5612s wavefunction = RHF 5612s input vectors = atomic 5612s output vectors = ./autosym.movecs 5612s use symmetry = F 5612s symmetry adapt = F 5612s 5612s 5612s Summary of "ao basis" -> "ao basis" (spherical) 5612s ------------------------------------------------------------------------------ 5612s Tag Description Shells Functions and Types 5612s ---------------- ------------------------------ ------ --------------------- 5612s c sto-3g 3 5 2s1p 5612s h sto-3g 1 1 1s 5612s 5612s 5612s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa8c205dc] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa8c2933a] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa8b805b2] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa8b82d78] 5612s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa8a18bda] 5612s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa100b301e] 5612s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa100b7468] 5612s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1004a4f4] 5612s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1004ac34] 5612s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa0ffd15dc] 5612s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa0dbfd200] 5612s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa0dbe0a38] 5612s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0d96d6ce] 5612s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa0d96a4fe] 5612s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa0d439ea2] 5612s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0d43bae8] 5612s /usr/bin/nwchem.mpich(+0x6306cc) [0x2aa0da306cc] 5612s /usr/bin/nwchem.mpich(+0x40c7c) [0x2aa0d440c7c] 5612s /usr/bin/nwchem.mpich(+0x40e64) [0x2aa0d440e64] 5612s /usr/bin/nwchem.mpich(+0x3fdc4) [0x2aa0d43fdc4] 5612s /usr/bin/nwchem.mpich(+0x2aa6a) [0x2aa0d42aa6a] 5612s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0d41f982] 5612s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0d41ff32] 5612s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa792baac] 5612s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa792bbae] 5612s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0d41db10] 5612s internal ABORT - process 0 5612s 5612s Running tests/h2mp2/h2mp2 5612s 5612s cleaning scratch 5612s copying input and verified output files 5612s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5612s 5612s NWChem execution failed 5612s ------------------------------------------------------------------------------ 5612s Tag Description Shells Functions and Types 5612s ---------------- ------------------------------ ------ --------------------- 5612s H 6-31g 2 2 2s 5612s O 6-31g 5 9 3s2p 5612s 5612s 5612s NWChem SCF Module 5612s ----------------- 5612s 5612s 5612s H2 MP2 gradient at this geometry exposed bug in shell pair ordering 5612s 5612s 5612s 5612s ao basis = "ao basis" 5612s functions = 4 5612s atoms = 2 5612s closed shells = 1 5612s open shells = 0 5612s charge = 0.00 5612s wavefunction = RHF 5612s input vectors = atomic 5612s output vectors = ./h2o.movecs 5612s use symmetry = T 5612s symmetry adapt = T 5612s 5612s 5612s Summary of "ao basis" -> "ao basis" (cartesian) 5612s ------------------------------------------------------------------------------ 5612s Tag Description Shells Functions and Types 5612s ---------------- ------------------------------ ------ --------------------- 5612s H 6-31g 2 2 2s 5612s O 6-31g 5 9 3s2p 5612s 5612s 5612s Symmetry analysis of basis 5612s -------------------------- 5612s 5612s a1g 2 5612s a1u 0 5612s a2g 0 5612s a2u 2 5612s b1g 0 5612s b1u 0 5612s b2g 0 5612s b2u 0 5612s eg 0 5612s eu 0 5612s 5612s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffac8205dc] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffac82933a] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffac7805b2] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffac782d78] 5612s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffac618bda] 5612s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa35bb301e] 5612s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa35bb7468] 5612s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa35b4a4f4] 5612s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa35b4ac34] 5612s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa35ad15dc] 5612s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa336fd200] 5612s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa336e0a38] 5612s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3346d6ce] 5612s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3346a4fe] 5612s /usr/bin/nwchem.mpich(+0xe37a4) [0x2aa32fe37a4] 5612s /usr/bin/nwchem.mpich(+0x3c68a) [0x2aa32f3c68a] 5612s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa32f3e0b8] 5612s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa32f2a766] 5612s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa32f1f982] 5612s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa32f1ff32] 5612s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffab52baac] 5612s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffab52bbae] 5612s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa32f1db10] 5612s internal ABORT - process 0 5612s 5612s Running tests/h2o/h2o 5612s 5612s cleaning scratch 5612s copying input and verified output files 5612s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5612s 5612s NWChem execution failed 5612s 1 S 1.87311370E+01 0.033495 5612s 1 S 2.82539370E+00 0.234727 5612s 1 S 6.40121700E-01 0.813757 5612s 5612s 2 S 1.61277800E-01 1.000000 5612s 5612s 5612s 5612s Summary of "ao basis" -> "" (cartesian) 5612s ------------------------------------------------------------------------------ 5612s Tag Description Shells Functions and Types 5612s ---------------- ------------------------------ ------ --------------------- 5612s O 6-31g* 6 15 3s2p1d 5612s H 6-31g* 2 2 2s 5612s 5612s 5612s NWChem SCF Module 5612s ----------------- 5612s 5612s 5612s 5612s ao basis = "ao basis" 5612s functions = 19 5612s atoms = 3 5612s closed shells = 5 5612s open shells = 0 5612s charge = 0.00 5612s wavefunction = RHF 5612s input vectors = atomic 5612s output vectors = ./h2o-dat.movecs 5612s use symmetry = T 5612s symmetry adapt = T 5612s 5612s 5612s Summary of "ao basis" -> "ao basis" (cartesian) 5612s ------------------------------------------------------------------------------ 5612s Tag Description Shells Functions and Types 5612s ---------------- ------------------------------ ------ --------------------- 5612s O 6-31g* 6 15 3s2p1d 5612s H 6-31g* 2 2 2s 5612s 5612s 5612s Symmetry analysis of basis 5612s -------------------------- 5612s 5612s a1 10 5612s a2 1 5612s b1 5 5612s b2 3 5612s 5612s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff890205dc] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8902933a] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff88f805b2] 5612s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff88f82d78] 5612s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff88e18bda] 5612s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa38c3301e] 5612s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa38c37468] 5612s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa38bca4f4] 5612s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa38bcac34] 5612s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa38b515dc] 5612s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3677d200] 5612s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa36760a38] 5612s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa364ed6ce] 5612s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa364ea4fe] 5612s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa364a3232] 5612s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa35fbc456] 5612s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa35fbe0b8] 5612s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa35faa766] 5612s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa35f9f982] 5612s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa35f9ff32] 5612s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff87d2baac] 5612s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff87d2bbae] 5612s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa35f9db10] 5612s internal ABORT - process 0 5612s 5612s Running tests/hess_h2o/hess_h2o 5612s 5612s cleaning scratch 5612s copying input and verified output files 5612s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5612s 5613s NWChem execution failed 5613s 5613s Symmetry information 5613s -------------------- 5613s 5613s Group name C2v 5613s Group number 16 5613s Group order 4 5613s No. of unique centers 2 5613s 5613s Symmetry unique atoms 5613s 5613s 1 2 5613s 5613s NWChem SCF Module 5613s ----------------- 5613s 5613s 5613s Water 5613s 5613s 5613s 5613s ao basis = "ao basis" 5613s functions = 7 5613s atoms = 3 5613s closed shells = 5 5613s open shells = 0 5613s charge = 0.00 5613s wavefunction = RHF 5613s input vectors = atomic 5613s output vectors = ./h2o.movecs 5613s use symmetry = T 5613s symmetry adapt = T 5613s 5613s 5613s Summary of "ao basis" -> "ao basis" (cartesian) 5613s ------------------------------------------------------------------------------ 5613s Tag Description Shells Functions and Types 5613s ---------------- ------------------------------ ------ --------------------- 5613s H sto-3g 1 1 1s 5613s O sto-3g 3 5 2s1p 5613s 5613s 5613s Symmetry analysis of basis 5613s -------------------------- 5613s 5613s a1 4 5613s a2 0 5613s b1 2 5613s b2 1 5613s 5613s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff891205dc] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8912933a] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff890805b2] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff89082d78] 5613s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff88f18bda] 5613s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa066b301e] 5613s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa066b7468] 5613s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0664a4f4] 5613s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0664ac34] 5613s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa065d15dc] 5613s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa041fd200] 5613s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa041e0a38] 5613s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa03f6d6ce] 5613s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa03f6a4fe] 5613s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa03f23232] 5613s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa03a3c456] 5613s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa03a3e0b8] 5613s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa03b78dc4] 5613s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa03a3eefe] 5613s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa03a2a85c] 5613s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa03a1f982] 5613s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa03a1ff32] 5613s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff87e2baac] 5613s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff87e2bbae] 5613s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa03a1db10] 5613s internal ABORT - process 0 5613s 5613s Running tests/prop_h2o/prop_h2o 5613s 5613s cleaning scratch 5613s copying input and verified output files 5613s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5613s 5613s NWChem execution failed 5613s 2 Stretch 1 3 1.12245 5613s 3 Bend 2 1 3 120.45993 5613s 5613s 5613s XYZ format geometry 5613s ------------------- 5613s 3 5613s geometry 5613s o 0.00000000 0.00000000 0.06237230 5613s h -0.97431500 0.00000000 -0.49494670 5613s h 0.97431500 0.00000000 -0.49494670 5613s 5613s library name resolved from: environment 5613s library file name is: 5613s 5613s NWChem Property Module 5613s ---------------------- 5613s 5613s 5613s h2o 5613s 5613s NWChem SCF Module 5613s ----------------- 5613s 5613s 5613s h2o 5613s 5613s 5613s 5613s ao basis = "ao basis" 5613s functions = 7 5613s atoms = 3 5613s closed shells = 5 5613s open shells = 0 5613s charge = 0.00 5613s wavefunction = RHF 5613s input vectors = atomic 5613s output vectors = ./prop_h2o.movecs 5613s use symmetry = F 5613s symmetry adapt = F 5613s 5613s 5613s Summary of "ao basis" -> "ao basis" (cartesian) 5613s ------------------------------------------------------------------------------ 5613s Tag Description Shells Functions and Types 5613s ---------------- ------------------------------ ------ --------------------- 5613s H sto-3g 1 1 1s 5613s O sto-3g 3 5 2s1p 5613s 5613s 5613s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff895205dc] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8952933a] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff894805b2] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff89482d78] 5613s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff89318bda] 5613s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa224b301e] 5613s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa224b7468] 5613s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2244a4f4] 5613s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2244ac34] 5613s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa223d15dc] 5613s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1fffd200] 5613s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1ffe0a38] 5613s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1fd6d6ce] 5613s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1fd6a4fe] 5613s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa1f839ea2] 5613s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1f83bae8] 5613s /usr/bin/nwchem.mpich(+0x824bfc) [0x2aa20024bfc] 5613s /usr/bin/nwchem.mpich(+0x81e1f2) [0x2aa2001e1f2] 5613s /usr/bin/nwchem.mpich(+0x2e884) [0x2aa1f82e884] 5613s /usr/bin/nwchem.mpich(+0x2a7ac) [0x2aa1f82a7ac] 5613s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1f81f982] 5613s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1f81ff32] 5613s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8822baac] 5613s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8822bbae] 5613s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1f81db10] 5613s internal ABORT - process 0 5613s 5613s Running tests/geom_zmatrix/geom_zmatrix 5613s 5613s cleaning scratch 5613s copying input and verified output files 5613s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5613s 5613s NWChem execution failed 5613s 5613s 5613s Basis "ao basis" -> "ao basis" (cartesian) 5613s ----- 5613s O (Oxygen) 5613s ---------- 5613s Exponent Coefficients 5613s -------------- --------------------------------------------------------- 5613s 1 S 5.48467170E+03 0.001831 5613s 1 S 8.25234950E+02 0.013950 5613s 1 S 1.88046960E+02 0.068445 5613s 1 S 5.29645000E+01 0.232714 5613s 1 S 1.68975700E+01 0.470193 5613s 1 S 5.79963530E+00 0.358521 5613s 5613s 2 S 1.55396160E+01 -0.110778 5613s 2 S 3.59993360E+00 -0.148026 5613s 2 S 1.01376180E+00 1.130767 5613s 5613s 3 P 1.55396160E+01 0.070874 5613s 3 P 3.59993360E+00 0.339753 5613s 3 P 1.01376180E+00 0.727159 5613s 5613s 4 S 2.70005800E-01 1.000000 5613s 5613s 5 P 2.70005800E-01 1.000000 5613s 5613s 6 D 8.00000000E-01 1.000000 5613s 5613s H (Hydrogen) 5613s ------------ 5613s Exponent Coefficients 5613s -------------- --------------------------------------------------------- 5613s 1 S 1.87311370E+01 0.033495 5613s 1 S 2.82539370E+00 0.234727 5613s 1 S 6.40121700E-01 0.813757 5613s 5613s 2 S 1.61277800E-01 1.000000 5613s 5613s 5613s 5613s Summary of "ao basis" -> "ao basis" (cartesian) 5613s ------------------------------------------------------------------------------ 5613s Tag Description Shells Functions and Types 5613s ---------------- ------------------------------ ------ --------------------- 5613s O 6-31G* 6 15 3s2p1d 5613s H 6-31G* 2 2 2s 5613s 5613s 5613s 5613s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff991205dc] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9912933a] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff990805b2] 5613s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff99082d78] 5613s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff98f18bda] 5613s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa222b301e] 5613s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa222b7468] 5613s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2224a4f4] 5613s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2224ac34] 5613s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa221d15dc] 5613s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1fdfd200] 5613s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1fde0a38] 5613s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1fb6d6ce] 5613s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1f89b4ca] 5613s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa1f89bbf8] 5613s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa1f63a0f8] 5613s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1f63bae8] 5613s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1f62a720] 5613s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1f61f982] 5613s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1f61ff32] 5613s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff97e2baac] 5613s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff97e2bbae] 5613s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1f61db10] 5613s internal ABORT - process 0 5613s 5613s Running tests/rimp2_ne/rimp2_ne 5613s 5613s cleaning scratch 5613s copying input and verified output files 5613s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5613s 5614s NWChem execution failed 5614s 2 5614s geometry 5614s Ne 0.00000000 0.00000000 -1.35000000 5614s Ne 0.00000000 0.00000000 1.35000000 5614s 5614s library name resolved from: environment 5614s library file name is: 5614s 5614s NWChem SCF Module 5614s ----------------- 5614s 5614s 5614s ne dimer test for 3c integral bug 5614s 5614s 5614s 5614s ao basis = "ao basis" 5614s functions = 70 5614s atoms = 2 5614s closed shells = 10 5614s open shells = 0 5614s charge = 0.00 5614s wavefunction = RHF 5614s input vectors = atomic 5614s output vectors = ./ne2.movecs 5614s use symmetry = T 5614s symmetry adapt = T 5614s 5614s 5614s Summary of "ao basis" -> "ao basis" (cartesian) 5614s ------------------------------------------------------------------------------ 5614s Tag Description Shells Functions and Types 5614s ---------------- ------------------------------ ------ --------------------- 5614s Ne cc-pVTZ 10 35 4s3p2d1f 5614s 5614s 5614s Symmetry analysis of basis 5614s -------------------------- 5614s 5614s a1g 13 5614s a1u 0 5614s a2g 0 5614s a2u 13 5614s b1g 3 5614s b1u 3 5614s b2g 3 5614s b2u 3 5614s eg 16 5614s eu 16 5614s 5614s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff82e205dc] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff82e2933a] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff82d805b2] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff82d82d78] 5614s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff82c18bda] 5614s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3db3301e] 5614s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3db37468] 5614s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3daca4f4] 5614s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3dacac34] 5614s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3da515dc] 5614s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3b67d200] 5614s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3b660a38] 5614s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3b3ed6ce] 5614s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3b3ea4fe] 5614s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa3aeb9ea2] 5614s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3aebbae8] 5614s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3aeaa720] 5614s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3ae9f982] 5614s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3ae9ff32] 5614s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff81b2baac] 5614s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff81b2bbae] 5614s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3ae9db10] 5614s internal ABORT - process 0 5614s 5614s Running tests/small_intchk/small_intchk 5614s 5614s cleaning scratch 5614s copying input and verified output files 5614s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5614s 5614s NWChem execution failed 5614s 5614s 5614s util_version: stubbed out. Use 'make version' in the util directory to build version info 5614s 5614s Task times cpu: 0.0s wall: 0.0s 5614s 5614s 5614s NWChem Input Module 5614s ------------------- 5614s 5614s 5614s NWChem SCF Module 5614s ----------------- 5614s 5614s 5614s test case for integral methods 5614s 5614s 5614s 5614s ao basis = "nsp_sph_ngc" 5614s functions = 88 5614s atoms = 4 5614s closed shells = 8 5614s open shells = 0 5614s charge = 0.00 5614s wavefunction = RHF 5614s input vectors = atomic 5614s output vectors = ./small_intchk.movecs 5614s use symmetry = T 5614s symmetry adapt = T 5614s 5614s 5614s Summary of "ao basis" -> "nsp_sph_ngc" (spherical) 5614s ------------------------------------------------------------------------------ 5614s Tag Description Shells Functions and Types 5614s ---------------- ------------------------------ ------ --------------------- 5614s C user specified 10 38 3s3p2d1f1g 5614s O user specified 10 38 3s3p2d1f1g 5614s H user specified 4 6 3s1p 5614s 5614s 5614s Symmetry analysis of basis 5614s -------------------------- 5614s 5614s a1 35 5614s a2 11 5614s b1 19 5614s b2 23 5614s 5614s texas integral default override: limxmem = 4000000 5614s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb61205dc] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb612933a] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb60805b2] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb6082d78] 5614s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb5f18bda] 5614s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1413301e] 5614s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa14137468] 5614s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa140ca4f4] 5614s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa140cac34] 5614s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa140515dc] 5614s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa11c7d200] 5614s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa11c60a38] 5614s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa119ed6ce] 5614s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa119ea4fe] 5614s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa114b9ea2] 5614s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa114bbae8] 5614s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa114aa720] 5614s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1149f982] 5614s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1149ff32] 5614s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb4e2baac] 5614s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb4e2bbae] 5614s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1149db10] 5614s internal ABORT - process 0 5614s 5614s Running tests/tagcheck/tagcheck 5614s 5614s cleaning scratch 5614s copying input and verified output files 5614s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5614s 5614s NWChem execution failed 5614s 2 h | 4 F | 5 cA | 180.00 5614s 3 F | 5 cA | 4 F | 180.00 5614s ------------------------------------------------------------------------------ 5614s number of included internuclear angles: 3 5614s ============================================================================== 5614s 5614s 5614s 5614s NWChem SCF Module 5614s ----------------- 5614s 5614s 5614s tag matching check with ECPs 5614s 5614s 5614s 5614s ao basis = "ao basis" 5614s functions = 32 5614s atoms = 5 5614s closed shells = 15 5614s open shells = 0 5614s charge = 0.00 5614s wavefunction = RHF 5614s input vectors = atomic 5614s output vectors = ./tagbug.movecs 5614s use symmetry = T 5614s symmetry adapt = T 5614s 5614s 5614s Summary of "ao basis" -> "ao basis" (cartesian) 5614s ------------------------------------------------------------------------------ 5614s Tag Description Shells Functions and Types 5614s ---------------- ------------------------------ ------ --------------------- 5614s Ca lanl2dz ecp 6 12 3s3p 5614s F 6-31g 5 9 3s2p 5614s H sto-3g 1 1 1s 5614s 5614s 5614s Symmetry analysis of basis 5614s -------------------------- 5614s 5614s ag 9 5614s au 0 5614s b1g 0 5614s b1u 9 5614s b2g 2 5614s b2u 5 5614s b3g 2 5614s b3u 5 5614s 5614s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa5e205dc] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa5e2933a] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa5d805b2] 5614s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa5d82d78] 5614s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa5c18bda] 5614s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa33db301e] 5614s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa33db7468] 5614s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa33d4a4f4] 5614s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa33d4ac34] 5614s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa33cd15dc] 5614s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa318fd200] 5614s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa318e0a38] 5614s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3166d6ce] 5614s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3166a4fe] 5614s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa31623232] 5614s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa3113c456] 5614s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa3113e0b8] 5614s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa3112a766] 5614s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3111f982] 5614s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3111ff32] 5614s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa4b2baac] 5614s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa4b2bbae] 5614s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3111db10] 5614s internal ABORT - process 0 5614s 5614s Running tests/testtab/testtab 5614s 5614s cleaning scratch 5614s copying input and verified output files 5614s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5614s 5615s NWChem execution failed 5615s -------------- --------------------------------------------------------- 5615s 1 S 5.44717800E+00 0.156285 5615s 1 S 8.24547000E-01 0.904691 5615s 5615s 2 S 1.83192000E-01 1.000000 5615s 5615s 5615s 5615s Summary of "ao basis" -> "" (cartesian) 5615s ------------------------------------------------------------------------------ 5615s Tag Description Shells Functions and Types 5615s ---------------- ------------------------------ ------ --------------------- 5615s o 3-21g 5 9 3s2p 5615s h 3-21g 2 2 2s 5615s 5615s 5615s NWChem SCF Module 5615s ----------------- 5615s 5615s 5615s 5615s ao basis = "ao basis" 5615s functions = 13 5615s atoms = 3 5615s closed shells = 5 5615s open shells = 0 5615s charge = 0.00 5615s wavefunction = RHF 5615s input vectors = atomic 5615s output vectors = ./tabby.movecs 5615s use symmetry = T 5615s symmetry adapt = T 5615s 5615s 5615s Summary of "ao basis" -> "ao basis" (cartesian) 5615s ------------------------------------------------------------------------------ 5615s Tag Description Shells Functions and Types 5615s ---------------- ------------------------------ ------ --------------------- 5615s o 3-21g 5 9 3s2p 5615s h 3-21g 2 2 2s 5615s 5615s 5615s Symmetry analysis of basis 5615s -------------------------- 5615s 5615s a1 7 5615s a2 0 5615s b1 2 5615s b2 4 5615s 5615s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9c5205dc] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9c52933a] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9c4805b2] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9c482d78] 5615s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9c318bda] 5615s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa207b301e] 5615s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa207b7468] 5615s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2074a4f4] 5615s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2074ac34] 5615s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa206d15dc] 5615s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1e2fd200] 5615s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1e2e0a38] 5615s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1e06d6ce] 5615s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1e06a4fe] 5615s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa1e023232] 5615s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa1db3c456] 5615s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1db3e0b8] 5615s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa1db2a766] 5615s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1db1f982] 5615s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1db1ff32] 5615s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9b22baac] 5615s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9b22bbae] 5615s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1db1db10] 5615s internal ABORT - process 0 5615s 5615s Running tests/h2o_dk/h2o_dk 5615s 5615s cleaning scratch 5615s copying input and verified output files 5615s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5615s 5615s NWChem execution failed 5615s ------------------------------------------------------------------------------ 5615s Tag Description Shells Functions and Types 5615s ---------------- ------------------------------ ------ --------------------- 5615s O user specified 6 10 4s2p 5615s H user specified 2 2 2s 5615s 5615s 5615s 5615s Douglas-Kroll integrals are switched on ! 5615s 5615s Integrals for the no-pair equation with external-field projection operators 5615s will be computed (Douglas-Kroll-Hess). 5615s 5615s 5615s The speed of light used in the relativistic calculations is 0.1370360E+03au. 5615s 5615s NWChem SCF Module 5615s ----------------- 5615s 5615s 5615s 5615s ao basis = "ao basis" 5615s functions = 14 5615s atoms = 3 5615s closed shells = 5 5615s open shells = 0 5615s charge = 0.00 5615s wavefunction = RHF 5615s input vectors = atomic 5615s output vectors = ./h2o.movecs 5615s use symmetry = T 5615s symmetry adapt = T 5615s 5615s 5615s Summary of "ao basis" -> "ao basis" (spherical) 5615s ------------------------------------------------------------------------------ 5615s Tag Description Shells Functions and Types 5615s ---------------- ------------------------------ ------ --------------------- 5615s O user specified 6 10 4s2p 5615s H user specified 2 2 2s 5615s 5615s 5615s Symmetry analysis of basis 5615s -------------------------- 5615s 5615s a1 8 5615s a2 0 5615s b1 4 5615s b2 2 5615s 5615s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa42205dc] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa422933a] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa41805b2] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa4182d78] 5615s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa4018bda] 5615s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1f6b301e] 5615s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1f6b7468] 5615s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1f64a4f4] 5615s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1f64ac34] 5615s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1f5d15dc] 5615s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1d1fd200] 5615s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1d1e0a38] 5615s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1cf6d6ce] 5615s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1cf6a4fe] 5615s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa1ca39ea2] 5615s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1ca3bae8] 5615s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1ca2a720] 5615s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1ca1f982] 5615s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1ca1ff32] 5615s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa2f2baac] 5615s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa2f2bbae] 5615s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1ca1db10] 5615s internal ABORT - process 0 5615s 5615s Running tests/cosmo_h2o/cosmo_h2o 5615s 5615s cleaning scratch 5615s copying input and verified output files 5615s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5615s 5615s NWChem execution failed 5615s 1 ( 20, 0 ) 0 5615s 2 ( 20, 0 ) 0 5615s 3 ( 20, 0 ) 0 5615s number of -cosmo- surface points = 60 5615s molecular surface = 33.557 angstrom**2 5615s molecular volume = 14.080 angstrom**3 5615s G(cav/disp) = 1.028 kcal/mol 5615s -lineq- algorithm = 0 5615s -bem- low level = 2 5615s -bem- from -octahedral- 5615s gaussian surface charge width = 4.50000 5615s degree of switching = 1.00000 5615s switching function tolerance = 0.00010 5615s atomic radii = 5615s -------------- 5615s 1 8.000 1.400 5615s 2 1.000 1.160 5615s 3 1.000 1.160 5615s ...... end of -cosmo- initialization ...... 5615s 5615s 5615s NWChem SCF Module 5615s ----------------- 5615s 5615s 5615s h2o 5615s 5615s 5615s 5615s ao basis = "ao basis" 5615s functions = 25 5615s atoms = 3 5615s closed shells = 5 5615s open shells = 0 5615s charge = 0.00 5615s wavefunction = RHF 5615s input vectors = atomic 5615s output vectors = ./cosmo_h2o_dat.movecs 5615s use symmetry = F 5615s symmetry adapt = F 5615s 5615s 5615s Summary of "ao basis" -> "ao basis" (cartesian) 5615s ------------------------------------------------------------------------------ 5615s Tag Description Shells Functions and Types 5615s ---------------- ------------------------------ ------ --------------------- 5615s o 6-31g** 6 15 3s2p1d 5615s h 6-31g** 3 5 2s1p 5615s 5615s 5615s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffbdb205dc] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffbdb2933a] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffbda805b2] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffbda82d78] 5615s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffbd918bda] 5615s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa23c3301e] 5615s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa23c37468] 5615s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa23bca4f4] 5615s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa23bcac34] 5615s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa23b515dc] 5615s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2177d200] 5615s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa21760a38] 5615s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa214ed6ce] 5615s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa214ea4fe] 5615s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa20fb9ea2] 5615s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa20fbbae8] 5615s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa20faa720] 5615s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa20f9f982] 5615s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa20f9ff32] 5615s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffbc82baac] 5615s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffbc82bbae] 5615s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa20f9db10] 5615s internal ABORT - process 0 5615s 5615s Running tests/ch5n_nbo/ch5n_nbo 5615s 5615s cleaning scratch 5615s copying input and verified output files 5615s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5615s 5615s NWChem execution failed 5615s ============================================================================== 5615s internuclear angles 5615s ------------------------------------------------------------------------------ 5615s center 1 | center 2 | center 3 | degrees 5615s ------------------------------------------------------------------------------ 5615s 2 N | 1 C | 3 H | 109.47 5615s 2 N | 1 C | 4 H | 109.47 5615s 2 N | 1 C | 5 H | 109.47 5615s 3 H | 1 C | 4 H | 109.47 5615s 3 H | 1 C | 5 H | 109.47 5615s 4 H | 1 C | 5 H | 109.47 5615s 1 C | 2 N | 6 H | 109.47 5615s 1 C | 2 N | 7 H | 109.47 5615s 6 H | 2 N | 7 H | 109.47 5615s ------------------------------------------------------------------------------ 5615s number of included internuclear angles: 9 5615s ============================================================================== 5615s 5615s 5615s 5615s NWChem SCF Module 5615s ----------------- 5615s 5615s 5615s Methylamine...rhf/3-21g//Pople-Gordon standard geometry 5615s 5615s 5615s 5615s ao basis = "ao basis" 5615s functions = 28 5615s atoms = 7 5615s closed shells = 9 5615s open shells = 0 5615s charge = 0.00 5615s wavefunction = RHF 5615s input vectors = atomic 5615s output vectors = ./methylamine.movecs 5615s use symmetry = F 5615s symmetry adapt = F 5615s 5615s 5615s Summary of "ao basis" -> "ao basis" (cartesian) 5615s ------------------------------------------------------------------------------ 5615s Tag Description Shells Functions and Types 5615s ---------------- ------------------------------ ------ --------------------- 5615s C 3-21g 5 9 3s2p 5615s N 3-21g 5 9 3s2p 5615s H 3-21g 2 2 2s 5615s 5615s 5615s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa38205dc] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa382933a] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa37805b2] 5615s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa3782d78] 5615s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa3618bda] 5615s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa33fb301e] 5615s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa33fb7468] 5615s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa33f4a4f4] 5615s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa33f4ac34] 5615s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa33ed15dc] 5615s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa31afd200] 5615s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa31ae0a38] 5615s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3186d6ce] 5615s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3186a4fe] 5615s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa31339ea2] 5615s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3133bae8] 5615s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3132a720] 5615s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3131f982] 5615s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3131ff32] 5615s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa252baac] 5615s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa252bbae] 5615s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3131db10] 5615s internal ABORT - process 0 5615s 5615s Running tests/h2s_finite/h2s_finite 5615s 5615s cleaning scratch 5615s copying input and verified output files 5615s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5615s 5616s NWChem execution failed 5616s 5616s 3 P 7.27000000E-01 1.000000 5616s 5616s 5616s 5616s Summary of "ao basis" -> "" (spherical) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s S user specified 11 27 5s4p2d 5616s H user specified 3 5 2s1p 5616s 5616s 5616s NWChem SCF Module 5616s ----------------- 5616s 5616s 5616s H2S with finite nucleus at 134pm, 95 degrees 5616s 5616s 5616s 5616s ao basis = "ao basis" 5616s functions = 37 5616s atoms = 3 5616s closed shells = 9 5616s open shells = 0 5616s charge = 0.00 5616s wavefunction = RHF 5616s input vectors = atomic 5616s output vectors = ./h2s.movecs 5616s use symmetry = T 5616s symmetry adapt = T 5616s 5616s 5616s Summary of "ao basis" -> "ao basis" (spherical) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s S user specified 11 27 5s4p2d 5616s H user specified 3 5 2s1p 5616s 5616s 5616s Symmetry analysis of basis 5616s -------------------------- 5616s 5616s a1 17 5616s a2 3 5616s b1 10 5616s b2 7 5616s 5616s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb6d205dc] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb6d2933a] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb6c805b2] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb6c82d78] 5616s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb6b18bda] 5616s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3fdb301e] 5616s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3fdb7468] 5616s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3fd4a4f4] 5616s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3fd4ac34] 5616s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3fcd15dc] 5616s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3d8fd200] 5616s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3d8e0a38] 5616s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3d66d6ce] 5616s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3d66a4fe] 5616s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa3d139ea2] 5616s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3d13bae8] 5616s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3d12a720] 5616s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3d11f982] 5616s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3d11ff32] 5616s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb5a2baac] 5616s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb5a2bbae] 5616s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3d11db10] 5616s internal ABORT - process 0 5616s 5616s Running tests/pyqa3/pyqa3 5616s 5616s cleaning scratch 5616s copying input and verified output files 5616s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5616s 5616s NWChem execution failed 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616s basis:ao basis:bs_nr_tags int[1] Sat Mar 23 03:43:05 2024 5616s 1 5616s test_logic logical[6] Sat Mar 23 03:43:05 2024 5616s f t f t f t 5616s basis:ao basis:bs_stdname char[6] Sat Mar 23 03:43:05 2024 5616s 3-21g 5616s basis:ao basis:header int[7] Sat Mar 23 03:43:05 2024 5616s 1 2 3 3 6 0 0 5616s test_logic2 logical[1] Sat Mar 23 03:43:05 2024 5616s f 5616s basisprint:ao basis logical[1] Sat Mar 23 03:43:05 2024 5616s f 5616s opt:driver logical[1] Sat Mar 23 03:43:05 2024 5616s f 5616s basis:ao basis:number of exps and coeffs int[1] Sat Mar 23 03:43:05 2024 5616s 6 5616s basis:ao basis:exps and coeffs double[6] Sat Mar 23 03:43:05 2024 5616s 5.44717800000000e+00 8.24547000000001e-01 1.56285000000000e-01 9.04691000000001e-01 5616s 1.83192000000000e-01 1.00000000000000e+00 5616s test_str char[7] Sat Mar 23 03:43:05 2024 5616s hello 5616s 5616s basis:nbasis int[1] Sat Mar 23 03:43:05 2024 5616s 1 5616s file_prefix char[8] Sat Mar 23 03:43:05 2024 5616s testpy3 5616s basis:ao basis:assoc ecp name char[4] Sat Mar 23 03:43:05 2024 5616s 5616s 5616s basis:ao basis:bs_tags char[2] Sat Mar 23 03:43:05 2024 5616s h 5616s rtdb:stored:state logical[3] Sat Mar 23 03:43:05 2024 5616s f t f 5616s 5616s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa4f205dc] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa4f2933a] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa4e805b2] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa4e82d78] 5616s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa4d18bda] 5616s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2f83301e] 5616s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2f837468] 5616s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2f7ca4f4] 5616s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2f7cac34] 5616s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2f7515dc] 5616s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2d37d200] 5616s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2d360a38] 5616s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2d0ed6ce] 5616s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2d0ea4fe] 5616s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2cbb9ea2] 5616s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2cbbbae8] 5616s /usr/bin/nwchem.mpich(+0x129697c) [0x2aa2de1697c] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(+0x21a2ea) [0x3ffa441a2ea] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(_PyObject_MakeTpCall+0x8e) [0x3ffa43aecfe] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(PyObject_Vectorcall+0xbe) [0x3ffa43aefce] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(_PyEval_EvalFrameDefault+0x5082) [0x3ffa431daa2] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(PyEval_EvalCode+0xfc) [0x3ffa44fa7fc] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(+0x36d6a4) [0x3ffa456d6a4] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(+0x36d7ea) [0x3ffa456d7ea] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(_PyRun_SimpleFileObject+0x1c2) [0x3ffa4567f72] 5616s /lib/s390x-linux-gnu/libpython3.12.so.1.0(PyRun_SimpleFileExFlags+0x50) [0x3ffa4568660] 5616s /usr/bin/nwchem.mpich(+0x12938f6) [0x2aa2de138f6] 5616s /usr/bin/nwchem.mpich(+0x29eca) [0x2aa2cba9eca] 5616s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2cb9f982] 5616s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2cb9ff32] 5616s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa3c2baac] 5616s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa3c2bbae] 5616s internal ABORT - process 0 5616s 5616s Running tests/startag/startag 5616s 5616s cleaning scratch 5616s copying input and verified output files 5616s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5616s 5616s NWChem execution failed 5616s 1 S 1.87311370E+01 0.033495 5616s 1 S 2.82539370E+00 0.234727 5616s 1 S 6.40121700E-01 0.813757 5616s 5616s 2 S 1.61277800E-01 1.000000 5616s 5616s 5616s 5616s Summary of "ao basis" -> "ao basis" (cartesian) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s O 6-31g* 6 15 3s2p1d 5616s H 6-31g* 2 2 2s 5616s 5616s 5616s NWChem SCF Module 5616s ----------------- 5616s 5616s 5616s 5616s ao basis = "ao basis" 5616s functions = 19 5616s atoms = 3 5616s closed shells = 5 5616s open shells = 0 5616s charge = 0.00 5616s wavefunction = RHF 5616s input vectors = atomic 5616s output vectors = ./h2o.movecs 5616s use symmetry = T 5616s symmetry adapt = T 5616s 5616s 5616s Summary of "ao basis" -> "ao basis" (cartesian) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s O 6-31g* 6 15 3s2p1d 5616s H 6-31g* 2 2 2s 5616s 5616s 5616s Symmetry analysis of basis 5616s -------------------------- 5616s 5616s a1 10 5616s a2 1 5616s b1 5 5616s b2 3 5616s 5616s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff850205dc] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8502933a] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff84f805b2] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff84f82d78] 5616s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff84e18bda] 5616s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa31f3301e] 5616s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa31f37468] 5616s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa31eca4f4] 5616s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa31ecac34] 5616s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa31e515dc] 5616s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2fa7d200] 5616s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2fa60a38] 5616s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2f7ed6ce] 5616s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2f7ea4fe] 5616s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2f2b9ea2] 5616s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2f2bbae8] 5616s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2f2aa720] 5616s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2f29f982] 5616s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2f29ff32] 5616s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff83d2baac] 5616s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff83d2bbae] 5616s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2f29db10] 5616s internal ABORT - process 0 5616s 5616s Running tests/esp/esp 5616s 5616s cleaning scratch 5616s copying input and verified output files 5616s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5616s 5616s NWChem execution failed 5616s 4 S 3.41287000E-01 1.054510 5616s 5616s 5 P 2.61584000E+00 -0.014511 5616s 5 P 9.22167000E-01 0.310263 5616s 5 P 3.41287000E-01 0.754483 5616s 5616s 6 S 1.17167000E-01 1.000000 5616s 5616s 7 P 1.17167000E-01 1.000000 5616s 5616s 8 D 6.50000000E-01 1.000000 5616s 5616s 5616s 5616s Summary of "ao basis" -> "" (cartesian) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s H 6-31g* 2 2 2s 5616s C 6-31g* 6 15 3s2p1d 5616s S 6-31g* 8 19 4s3p1d 5616s 5616s 5616s NWChem SCF Module 5616s ----------------- 5616s 5616s 5616s 5616s ao basis = "ao basis" 5616s functions = 61 5616s atoms = 9 5616s closed shells = 17 5616s open shells = 0 5616s charge = 0.00 5616s wavefunction = RHF 5616s input vectors = atomic 5616s output vectors = ./esp.movecs 5616s use symmetry = F 5616s symmetry adapt = F 5616s 5616s 5616s Summary of "ao basis" -> "ao basis" (cartesian) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s H 6-31g* 2 2 2s 5616s C 6-31g* 6 15 3s2p1d 5616s S 6-31g* 8 19 4s3p1d 5616s 5616s 5616s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9c2205dc] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9c22933a] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9c1805b2] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9c182d78] 5616s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9c018bda] 5616s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa041b301e] 5616s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa041b7468] 5616s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0414a4f4] 5616s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0414ac34] 5616s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa040d15dc] 5616s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa01cfd200] 5616s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa01ce0a38] 5616s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa01a6d6ce] 5616s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa01a6a4fe] 5616s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa01539ea2] 5616s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0153bae8] 5616s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa0152a720] 5616s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0151f982] 5616s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0151ff32] 5616s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9af2baac] 5616s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9af2bbae] 5616s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0151db10] 5616s internal ABORT - process 0 5616s 5616s Running tests/esp_uhf/esp_uhf 5616s 5616s cleaning scratch 5616s copying input and verified output files 5616s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5616s 5616s NWChem execution failed 5616s 6 S 1.17167000E-01 1.000000 5616s 5616s 7 P 1.17167000E-01 1.000000 5616s 5616s 8 D 6.50000000E-01 1.000000 5616s 5616s 5616s 5616s Summary of "ao basis" -> "" (cartesian) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s H 6-31g* 2 2 2s 5616s C 6-31g* 6 15 3s2p1d 5616s S 6-31g* 8 19 4s3p1d 5616s 5616s 5616s NWChem SCF Module 5616s ----------------- 5616s 5616s 5616s 5616s ao basis = "ao basis" 5616s functions = 61 5616s atoms = 9 5616s alpha electrons = 17 5616s beta electrons = 17 5616s charge = 0.00 5616s wavefunction = UHF 5616s input vectors = atomic 5616s output vectors = ./esp_uhf.movecs 5616s use symmetry = T 5616s symmetry adapt = T 5616s 5616s 5616s Summary of "ao basis" -> "ao basis" (cartesian) 5616s ------------------------------------------------------------------------------ 5616s Tag Description Shells Functions and Types 5616s ---------------- ------------------------------ ------ --------------------- 5616s H 6-31g* 2 2 2s 5616s C 6-31g* 6 15 3s2p1d 5616s S 6-31g* 8 19 4s3p1d 5616s 5616s 5616s Symmetry analysis of basis 5616s -------------------------- 5616s 5616s a' 44 5616s a" 17 5616s 5616s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff85c205dc] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff85c2933a] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff85b805b2] 5616s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff85b82d78] 5616s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff85a18bda] 5616s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1c8b301e] 5616s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1c8b7468] 5616s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1c84a4f4] 5616s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1c84ac34] 5616s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1c7d15dc] 5616s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1a3fd200] 5616s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1a3e0a38] 5616s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1a16d6ce] 5616s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1a16a4fe] 5616s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa19c39ea2] 5616s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa19c3bae8] 5616s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa19c2a720] 5616s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa19c1f982] 5616s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa19c1ff32] 5616s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8492baac] 5616s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8492bbae] 5616s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa19c1db10] 5616s internal ABORT - process 0 5616s 5616s Running tests/dft_bsse/dft_bsse 5616s 5616s cleaning scratch 5616s copying input and verified output files 5616s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5616s 5617s NWChem execution failed 5617s 5 P 1.04600000E+00 0.508728 5617s 5617s 6 P 2.75300000E-01 1.000000 5617s 5617s 7 P 6.85600000E-02 1.000000 5617s 5617s 8 D 1.18500000E+00 1.000000 5617s 5617s 9 D 3.32000000E-01 1.000000 5617s 5617s 5617s 5617s Summary of "ao basis" -> "" (spherical) 5617s ------------------------------------------------------------------------------ 5617s Tag Description Shells Functions and Types 5617s ---------------- ------------------------------ ------ --------------------- 5617s H aug-cc-pVDZ 5 9 3s2p 5617s O aug-cc-pVDZ 9 23 4s3p2d 5617s bqH aug-cc-pVDZ 5 9 3s2p 5617s bqO aug-cc-pVDZ 9 23 4s3p2d 5617s 5617s 5617s H2O with bqs 5617s ------------ 5617s 5617s NWChem DFT Module 5617s ----------------- 5617s 5617s 5617s H2O with bqs 5617s 5617s 5617s 5617s 5617s Summary of "ao basis" -> "ao basis" (spherical) 5617s ------------------------------------------------------------------------------ 5617s Tag Description Shells Functions and Types 5617s ---------------- ------------------------------ ------ --------------------- 5617s H aug-cc-pVDZ 5 9 3s2p 5617s O aug-cc-pVDZ 9 23 4s3p2d 5617s bqH aug-cc-pVDZ 5 9 3s2p 5617s bqO aug-cc-pVDZ 9 23 4s3p2d 5617s 5617s 5617s Symmetry analysis of basis 5617s -------------------------- 5617s 5617s a' 55 5617s a" 27 5617s 5617s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb33205dc] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb332933a] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb32805b2] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb3282d78] 5617s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb3118bda] 5617s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3a63301e] 5617s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3a637468] 5617s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3a5ca4f4] 5617s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3a5cac34] 5617s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3a5515dc] 5617s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3817d200] 5617s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa38160a38] 5617s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa37eed6ce] 5617s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa37c1b4ca] 5617s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa37c1bbf8] 5617s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa379ba0f8] 5617s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa379bbae8] 5617s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa379aa720] 5617s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3799f982] 5617s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3799ff32] 5617s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb202baac] 5617s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb202bbae] 5617s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3799db10] 5617s internal ABORT - process 0 5617s 5617s Running tests/dplot_dft/dplot_dft 5617s 5617s cleaning scratch 5617s copying input and verified output files 5617s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5617s 5617s NWChem execution failed 5617s -------------- --------------------------------------------------------- 5617s 1 S 9.91061690E+01 0.154329 5617s 1 S 1.80523120E+01 0.535328 5617s 1 S 4.88566020E+00 0.444635 5617s 5617s 2 S 3.78045590E+00 -0.099967 5617s 2 S 8.78496600E-01 0.399513 5617s 2 S 2.85714400E-01 0.700115 5617s 5617s 3 P 3.78045590E+00 0.155916 5617s 3 P 8.78496600E-01 0.607684 5617s 3 P 2.85714400E-01 0.391957 5617s 5617s 5617s 5617s Summary of "ao basis" -> "" (cartesian) 5617s ------------------------------------------------------------------------------ 5617s Tag Description Shells Functions and Types 5617s ---------------- ------------------------------ ------ --------------------- 5617s n sto-3g 3 5 2s1p 5617s 5617s 5617s 5617s NWChem DFT Module 5617s ----------------- 5617s 5617s 5617s 5617s 5617s Summary of "ao basis" -> "ao basis" (cartesian) 5617s ------------------------------------------------------------------------------ 5617s Tag Description Shells Functions and Types 5617s ---------------- ------------------------------ ------ --------------------- 5617s n sto-3g 3 5 2s1p 5617s 5617s 5617s Symmetry analysis of basis 5617s -------------------------- 5617s 5617s a1g 3 5617s a1u 0 5617s a2g 0 5617s a2u 3 5617s b1g 0 5617s b1u 0 5617s b2g 0 5617s b2u 0 5617s eg 2 5617s eu 2 5617s 5617s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffadb205dc] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffadb2933a] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffada805b2] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffada82d78] 5617s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffad918bda] 5617s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0f0b301e] 5617s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa0f0b7468] 5617s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0f04a4f4] 5617s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0f04ac34] 5617s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa0efd15dc] 5617s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa0cbfd200] 5617s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa0cbe0a38] 5617s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0c96d6ce] 5617s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa0c69b4ca] 5617s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa0c69bbf8] 5617s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa0c43a0f8] 5617s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0c43bae8] 5617s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa0c42a720] 5617s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0c41f982] 5617s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0c41ff32] 5617s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffac82baac] 5617s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffac82bbae] 5617s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0c41db10] 5617s internal ABORT - process 0 5617s 5617s Running tests/dft_meta/dft_meta 5617s 5617s cleaning scratch 5617s copying input and verified output files 5617s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5617s 5617s NWChem execution failed 5617s 5617s Geometry "geometry" -> "geometry" 5617s --------------------------------- 5617s 5617s Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 5617s 5617s No. Tag Charge X Y Z 5617s ---- ---------------- ---------- -------------- -------------- -------------- 5617s 1 c 6.0000 0.00000000 0.00000000 0.00000000 5617s 2 h 1.0000 1.17722580 1.17722580 1.17722580 5617s 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 5617s 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 5617s 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 5617s 5617s Atomic Mass 5617s ----------- 5617s 5617s c 12.000000 5617s h 1.007825 5617s 5617s 5617s Effective nuclear repulsion energy (a.u.) 13.5723553045 5617s 5617s Nuclear Dipole moment (a.u.) 5617s ---------------------------- 5617s X Y Z 5617s ---------------- ---------------- ---------------- 5617s 0.0000000000 0.0000000000 0.0000000000 5617s 5617s Symmetry information 5617s -------------------- 5617s 5617s Group name Td 5617s Group number 42 5617s Group order 24 5617s No. of unique centers 2 5617s 5617s Symmetry unique atoms 5617s 5617s 1 2 5617s 5617s 5617s NWChem DFT Module 5617s ----------------- 5617s 5617s 5617s Methane Molecule META GGA XC 5617s 5617s 5617s 5617s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9e0205dc] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9e02933a] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9df805b2] 5617s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9df82d78] 5617s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9de18bda] 5617s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2f23301e] 5617s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2f237468] 5617s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2f1ca4f4] 5617s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2f1cac34] 5617s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2f1515dc] 5617s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2cd7d200] 5617s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2cd60a38] 5617s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2caed6ce] 5617s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa2c81b4ca] 5617s /usr/bin/nwchem.mpich(+0x211068) [0x2aa2c791068] 5617s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa2c5bc4b4] 5617s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2c5be0b8] 5617s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa2c6f8dc4] 5617s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa2c5beefe] 5617s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa2c5aa85c] 5617s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2c59f982] 5617s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2c59ff32] 5617s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9cd2baac] 5617s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9cd2bbae] 5617s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2c59db10] 5617s internal ABORT - process 0 5617s 5617s Running tests/dft_mpwb1khf/dft_mpwb1khf 5617s 5617s cleaning scratch 5617s copying input and verified output files 5617s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5617s 5618s NWChem execution failed 5618s 5618s 4 S 3.58151393E-01 1.000000 5618s 5618s 5 P 3.58151393E-01 1.000000 5618s 5618s 6 S 1.07600000E-01 1.000000 5618s 5618s 7 P 1.07600000E-01 1.000000 5618s 5618s 8 D 8.00000000E-01 1.000000 5618s 5618s H (Hydrogen) 5618s ------------ 5618s Exponent Coefficients 5618s -------------- --------------------------------------------------------- 5618s 1 S 1.87311370E+01 0.033495 5618s 1 S 2.82539370E+00 0.234727 5618s 1 S 6.40121700E-01 0.813757 5618s 5618s 2 S 1.61277800E-01 1.000000 5618s 5618s 5618s 5618s Summary of "ao basis" -> "ao basis" (cartesian) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s F 6-31+G* 8 19 4s3p1d 5618s H 6-31+G* 2 2 2s 5618s 5618s 5618s 5618s 5618s Summary of "ao basis" -> "ao basis" (cartesian) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s F 6-31+G* 8 19 4s3p1d 5618s H 6-31+G* 2 2 2s 5618s 5618s 5618s Symmetry analysis of basis 5618s -------------------------- 5618s 5618s a1 11 5618s a2 0 5618s b1 1 5618s b2 1 5618s e 8 5618s 5618s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9ce205dc] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9ce2933a] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9cd805b2] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9cd82d78] 5618s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9cc18bda] 5618s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3e8b301e] 5618s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3e8b7468] 5618s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3e84a4f4] 5618s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3e84ac34] 5618s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3e7d15dc] 5618s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3c3fd200] 5618s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3c3e0a38] 5618s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3c16d6ce] 5618s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa3be9b4ca] 5618s /usr/bin/nwchem.mpich(+0x211068) [0x2aa3be11068] 5618s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa3bc3c4b4] 5618s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa3bc3e0b8] 5618s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa3bd78dc4] 5618s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa3bc3eefe] 5618s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa3bc2a85c] 5618s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3bc1f982] 5618s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3bc1ff32] 5618s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9bb2baac] 5618s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9bb2bbae] 5618s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3bc1db10] 5618s internal ABORT - process 0 5618s 5618s Running tests/prop_uhf_h2o/prop_uhf_h2o 5618s 5618s cleaning scratch 5618s copying input and verified output files 5618s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5618s 5618s NWChem execution failed 5618s 2 Stretch 1 3 1.12245 5618s 3 Bend 2 1 3 120.45993 5618s 5618s 5618s XYZ format geometry 5618s ------------------- 5618s 3 5618s geometry 5618s o 0.00000000 0.00000000 0.06237230 5618s h -0.97431500 0.00000000 -0.49494670 5618s h 0.97431500 0.00000000 -0.49494670 5618s 5618s library name resolved from: environment 5618s library file name is: 5618s 5618s NWChem Property Module 5618s ---------------------- 5618s 5618s 5618s h2o 5618s 5618s NWChem SCF Module 5618s ----------------- 5618s 5618s 5618s h2o 5618s 5618s 5618s 5618s ao basis = "ao basis" 5618s functions = 7 5618s atoms = 3 5618s alpha electrons = 5 5618s beta electrons = 5 5618s charge = 0.00 5618s wavefunction = UHF 5618s input vectors = atomic 5618s output vectors = ./prop_hf_h2o.movecs 5618s use symmetry = F 5618s symmetry adapt = F 5618s 5618s 5618s Summary of "ao basis" -> "ao basis" (cartesian) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s H sto-3g 1 1 1s 5618s O sto-3g 3 5 2s1p 5618s 5618s 5618s 5618s Running tests/et_zn_dimer/et_zn_dimer 5618s 5618s cleaning scratch 5618s copying input and verified output files 5618s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5618s 5618s NWChem execution failed 5618s 7 P 5.64462125E+00 0.341296 5618s 7 P 2.16782913E+00 0.563905 5618s 7 P 8.05408983E-01 0.236761 5618s 5618s 8 D 5.60889392E+01 0.029589 5618s 8 D 1.57519089E+01 0.158726 5618s 8 D 5.31158124E+00 0.379762 5618s 8 D 1.77379049E+00 0.468990 5618s 5618s 9 D 5.19755837E-01 1.000000 5618s 5618s 5618s 5618s Summary of "ao basis" -> "" (spherical) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s Zn1 ahlrichs vdz 9 21 5s2p2d 5618s Zn2 ahlrichs vdz 9 21 5s2p2d 5618s 5618s 5618s NWChem SCF Module 5618s ----------------- 5618s 5618s 5618s Zn -> Zn(+) ET 5618s 5618s 5618s 5618s ao basis = "ao basis" 5618s functions = 21 5618s atoms = 1 5618s alpha electrons = 15 5618s beta electrons = 15 5618s charge = 0.00 5618s wavefunction = UHF 5618s input vectors = atomic 5618s output vectors = ./zn.mo 5618s use symmetry = F 5618s symmetry adapt = F 5618s 5618s 5618s Summary of "ao basis" -> "ao basis" (spherical) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s Zn1 ahlrichs vdz 9 21 5s2p2d 5618s Zn2 ahlrichs vdz 9 21 5s2p2d 5618s 5618s 5618s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffae5205dc] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffae52933a] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffae4805b2] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffae482d78] 5618s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffae318bda] 5618s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1fa3301e] 5618s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1fa37468] 5618s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1f9ca4f4] 5618s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1f9cac34] 5618s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1f9515dc] 5618s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1d57d200] 5618s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1d560a38] 5618s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1d2ed6ce] 5618s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1d2ea4fe] 5618s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa1cdb9ea2] 5618s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1cdbbae8] 5618s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1cdaa720] 5618s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1cd9f982] 5618s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1cd9ff32] 5618s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffad22baac] 5618s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffad22bbae] 5618s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1cd9db10] 5618s internal ABORT - process 0 5618s 5618s Running tests/vectors_rotate/vectors_rotate 5618s 5618s cleaning scratch 5618s copying input and verified output files 5618s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5618s 5618s NWChem execution failed 5618s 5618s 5618s vectors rotate test 5618s 5618s 5618s Basis "ao basis" -> "ao basis" (cartesian) 5618s ----- 5618s o (Oxygen) 5618s ---------- 5618s Exponent Coefficients 5618s -------------- --------------------------------------------------------- 5618s 1 S 5.48467170E+03 0.001831 5618s 1 S 8.25234950E+02 0.013950 5618s 1 S 1.88046960E+02 0.068445 5618s 1 S 5.29645000E+01 0.232714 5618s 1 S 1.68975700E+01 0.470193 5618s 1 S 5.79963530E+00 0.358521 5618s 5618s 2 S 1.55396160E+01 -0.110778 5618s 2 S 3.59993360E+00 -0.148026 5618s 2 S 1.01376180E+00 1.130767 5618s 5618s 3 P 1.55396160E+01 0.070874 5618s 3 P 3.59993360E+00 0.339753 5618s 3 P 1.01376180E+00 0.727159 5618s 5618s 4 S 2.70005800E-01 1.000000 5618s 5618s 5 P 2.70005800E-01 1.000000 5618s 5618s 6 D 8.00000000E-01 1.000000 5618s 5618s 5618s 5618s Summary of "ao basis" -> "ao basis" (cartesian) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s o 6-31G* 6 15 3s2p1d 5618s 5618s 5618s 5618s 5618s Summary of "ao basis" -> "ao basis" (cartesian) 5618s ------------------------------------------------------------------------------ 5618s Tag Description Shells Functions and Types 5618s ---------------- ------------------------------ ------ --------------------- 5618s o 6-31G* 6 15 3s2p1d 5618s 5618s 5618s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff867205dc] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8672933a] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff866805b2] 5618s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff86682d78] 5618s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff86518bda] 5618s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2c23301e] 5618s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2c237468] 5618s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2c1ca4f4] 5618s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2c1cac34] 5618s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2c1515dc] 5618s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa29d7d200] 5618s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa29d60a38] 5618s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa29aed6ce] 5618s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa2981b4ca] 5618s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa2981bbf8] 5618s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa295ba0f8] 5618s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa295bbae8] 5618s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa295aa720] 5618s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2959f982] 5618s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2959ff32] 5618s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8542baac] 5618s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8542bbae] 5618s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2959db10] 5618s internal ABORT - process 0 5618s 5618s Running tests/sad_ch3hf/sad_ch3hf 5618s 5618s cleaning scratch 5618s copying input and verified output files 5618s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5618s 5619s NWChem execution failed 5619s Using diagonal initial Hessian 5619s Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 5619s 5619s -------- 5619s Step 0 5619s -------- 5619s 5619s 5619s Geometry "geometry" -> "geometry" 5619s --------------------------------- 5619s 5619s Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5619s 5619s No. Tag Charge X Y Z 5619s ---- ---------------- ---------- -------------- -------------- -------------- 5619s 1 c 6.0000 -0.00000000 -0.00000000 -1.21994737 5619s 2 h 1.0000 -0.00000000 -0.00000000 0.02905263 5619s 3 h 1.0000 0.75170608 0.75170608 -1.40694738 5619s 4 h 1.0000 0.27514352 -1.02684960 -1.40694738 5619s 5 h 1.0000 -1.02684960 0.27514352 -1.40694738 5619s 6 f 9.0000 -0.00000000 0.00000000 1.27905263 5619s 5619s Atomic Mass 5619s ----------- 5619s 5619s c 12.000000 5619s h 1.007825 5619s f 18.998400 5619s 5619s 5619s Effective nuclear repulsion energy (a.u.) 33.3083049854 5619s 5619s Nuclear Dipole moment (a.u.) 5619s ---------------------------- 5619s X Y Z 5619s ---------------- ---------------- ---------------- 5619s 0.0000000000 0.0000000000 0.0000000000 5619s 5619s Symmetry information 5619s -------------------- 5619s 5619s Group name C3v 5619s Group number 17 5619s Group order 6 5619s No. of unique centers 4 5619s 5619s Symmetry unique atoms 5619s 5619s 1 2 3 6 5619s 5619s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5619s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb8d205dc] 5619s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb8d2933a] 5619s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb8c805b2] 5619s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb8c82d78] 5619s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb8b18bda] 5619s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0943301e] 5619s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa09437468] 5619s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa093ca4f4] 5619s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa093cac34] 5619s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa093515dc] 5619s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa06f7d200] 5619s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa06f60a38] 5619s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa06ced6ce] 5619s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa06cea4fe] 5619s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa06ca3232] 5619s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa067bc456] 5619s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa067be0b8] 5619s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa068f8dc4] 5619s /usr/bin/nwchem.mpich(+0x3f7ac) [0x2aa067bf7ac] 5619s /usr/bin/nwchem.mpich(+0x2a8c6) [0x2aa067aa8c6] 5619s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0679f982] 5619s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0679ff32] 5619s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb7a2baac] 5619s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb7a2bbae] 5619s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0679db10] 5619s internal ABORT - process 0 5619s 5619s Running tests/band/band 5619s 5619s cleaning scratch 5619s copying input and verified output files 5619s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5619s 5632s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5632s OK 5632s 5632s Running tests/pspw/pspw 5632s 5632s cleaning scratch 5632s copying input and verified output files 5632s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5632s 5634s NWChem execution failed 5634s ------------------------------------------------------------------------------ 5634s number of included internuclear angles: 6 5634s ============================================================================== 5634s 5634s 5634s 5634s **************************************************** 5634s * * 5634s * NWPW PSPW Calculation * 5634s * * 5634s * [ (Grassmann/Stiefel manifold implementation) ] * 5634s * * 5634s * [ NorthWest Chemistry implementation ] * 5634s * * 5634s * version #5.10 06/12/02 * 5634s * * 5634s * This code was developed by Eric J. Bylaska, * 5634s * and was based upon algorithms and code * 5634s * developed by the group of Prof. John H. Weare * 5634s * * 5634s **************************************************** 5634s >>> JOB STARTED AT Sat Mar 23 03:43:21 2024 <<< 5634s ================ input data ======================== 5634s library name resolved from: environment 5634s NWCHEM_NWPW_LIBRARY set to: 5634s Generating 1d pseudopotential for C 5634s 5634s Generated formatted_filename: ./C.vpp 5634s library name resolved from: environment 5634s NWCHEM_NWPW_LIBRARY set to: 5634s Generating 1d pseudopotential for Cl 5634s 5634s Generated formatted_filename: ./Cl.vpp 5634s library name resolved from: environment 5634s NWCHEM_NWPW_LIBRARY set to: 5634s Generating 1d pseudopotential for H 5634s 5634s Generated formatted_filename: ./H.vpp 5634s library name resolved from: environment 5634s NWCHEM_NWPW_LIBRARY set to: 5634s 5634s Generated formatted atomic orbitals, filename: ./C.aorb 5634s library name resolved from: environment 5634s NWCHEM_NWPW_LIBRARY set to: 5634s 5634s Generated formatted atomic orbitals, filename: ./Cl.aorb 5634s library name resolved from: environment 5634s NWCHEM_NWPW_LIBRARY set to: 5634s 5634s Generated formatted atomic orbitals, filename: ./H.aorb 5634s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5634s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa5b205dc] 5634s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa5b2933a] 5634s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa5a805b2] 5634s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa5a82d78] 5634s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa5918bda] 5634s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa168b301e] 5634s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa168b7468] 5634s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1684a4f4] 5634s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1684ac34] 5634s /usr/bin/nwchem.mpich(+0x2bf27c8) [0x2aa167f27c8] 5634s /usr/bin/nwchem.mpich(+0x2c7aab6) [0x2aa1687aab6] 5634s /usr/bin/nwchem.mpich(+0x2bf9670) [0x2aa167f9670] 5634s /usr/bin/nwchem.mpich(+0xd96ebc) [0x2aa14996ebc] 5634s /usr/bin/nwchem.mpich(+0xd393ce) [0x2aa149393ce] 5634s /usr/bin/nwchem.mpich(+0xccb48a) [0x2aa148cb48a] 5634s /usr/bin/nwchem.mpich(+0x3b0c6) [0x2aa13c3b0c6] 5634s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa13c3bae8] 5634s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa13c2a720] 5634s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa13c1f982] 5634s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa13c1ff32] 5634s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa482baac] 5634s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa482bbae] 5634s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa13c1db10] 5634s internal ABORT - process 0 5634s 5634s Running tests/pspw_md/pspw_md 5634s 5634s cleaning scratch 5634s copying input and verified output files 5634s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5634s 5661s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5661s OK 5661s 5661s Running tests/pspw_stress/pspw_stress 5661s 5661s cleaning scratch 5661s copying input and verified output files 5661s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5661s 5664s NWChem execution failed 5664s 5 C | 1 Si | 6 C | 109.47 5664s 5 C | 1 Si | 7 C | 109.47 5664s 5 C | 1 Si | 8 C | 109.47 5664s 6 C | 1 Si | 7 C | 109.47 5664s 6 C | 1 Si | 8 C | 109.47 5664s 7 C | 1 Si | 8 C | 109.47 5664s 1 Si | 6 C | 2 Si | 109.47 5664s 1 Si | 7 C | 3 Si | 109.47 5664s 1 Si | 8 C | 4 Si | 109.47 5664s ------------------------------------------------------------------------------ 5664s number of included internuclear angles: 9 5664s ============================================================================== 5664s 5664s 5664s 5664s **************************************************** 5664s * * 5664s * NWPW PSPW Calculation * 5664s * * 5664s * [ (Grassmann/Stiefel manifold implementation) ] * 5664s * * 5664s * [ NorthWest Chemistry implementation ] * 5664s * * 5664s * version #5.10 06/12/02 * 5664s * * 5664s * This code was developed by Eric J. Bylaska, * 5664s * and was based upon algorithms and code * 5664s * developed by the group of Prof. John H. Weare * 5664s * * 5664s **************************************************** 5664s >>> JOB STARTED AT Sat Mar 23 03:43:51 2024 <<< 5664s ================ input data ======================== 5664s library name resolved from: environment 5664s NWCHEM_NWPW_LIBRARY set to: 5664s Generating 1d pseudopotential for Si 5664s 5664s Generated formatted_filename: ./Si.vpp 5664s library name resolved from: environment 5664s NWCHEM_NWPW_LIBRARY set to: 5664s Generating 1d pseudopotential for C 5664s 5664s Generated formatted_filename: ./C.vpp 5664s library name resolved from: environment 5664s NWCHEM_NWPW_LIBRARY set to: 5664s 5664s Generated formatted atomic orbitals, filename: ./Si.aorb 5664s library name resolved from: environment 5664s NWCHEM_NWPW_LIBRARY set to: 5664s 5664s Generated formatted atomic orbitals, filename: ./C.aorb 5664s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8a9205dc] 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8a92933a] 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8a8805b2] 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8a882d78] 5664s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8a718bda] 5664s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1e0b301e] 5664s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1e0b7468] 5664s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1e04a4f4] 5664s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1e04ac34] 5664s /usr/bin/nwchem.mpich(+0x2bf27c8) [0x2aa1dff27c8] 5664s /usr/bin/nwchem.mpich(+0x2c7aab6) [0x2aa1e07aab6] 5664s /usr/bin/nwchem.mpich(+0x2bf9670) [0x2aa1dff9670] 5664s /usr/bin/nwchem.mpich(+0xd96ebc) [0x2aa1c196ebc] 5664s /usr/bin/nwchem.mpich(+0xd393ce) [0x2aa1c1393ce] 5664s /usr/bin/nwchem.mpich(+0xccb48a) [0x2aa1c0cb48a] 5664s /usr/bin/nwchem.mpich(+0x3b0c6) [0x2aa1b43b0c6] 5664s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1b43bae8] 5664s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1b42a720] 5664s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1b41f982] 5664s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1b41ff32] 5664s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8962baac] 5664s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8962bbae] 5664s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1b41db10] 5664s internal ABORT - process 0 5664s 5664s Running tests/mcscf_ch2/mcscf_ch2 5664s 5664s cleaning scratch 5664s copying input and verified output files 5664s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5664s 5664s NWChem execution failed 5664s 5664s 3 P 1.10000000E+00 1.000000 5664s 5664s 5664s 5664s Summary of "ao basis" -> "" (cartesian) 5664s ------------------------------------------------------------------------------ 5664s Tag Description Shells Functions and Types 5664s ---------------- ------------------------------ ------ --------------------- 5664s C 6-31g** 6 15 3s2p1d 5664s H 6-31g** 3 5 2s1p 5664s 5664s 5664s NWChem SCF Module 5664s ----------------- 5664s 5664s 5664s CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry 5664s 5664s 5664s 5664s ao basis = "ao basis" 5664s functions = 25 5664s atoms = 3 5664s closed shells = 4 5664s open shells = 0 5664s charge = 0.00 5664s wavefunction = RHF 5664s input vectors = atomic 5664s output vectors = ./ch2.movecs 5664s use symmetry = T 5664s symmetry adapt = T 5664s 5664s 5664s Summary of "ao basis" -> "ao basis" (cartesian) 5664s ------------------------------------------------------------------------------ 5664s Tag Description Shells Functions and Types 5664s ---------------- ------------------------------ ------ --------------------- 5664s C 6-31g** 6 15 3s2p1d 5664s H 6-31g** 3 5 2s1p 5664s 5664s 5664s Symmetry analysis of basis 5664s -------------------------- 5664s 5664s a1 12 5664s a2 2 5664s b1 4 5664s b2 7 5664s 5664s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffba5205dc] 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffba52933a] 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffba4805b2] 5664s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffba482d78] 5664s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffba318bda] 5664s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2ecb301e] 5664s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2ecb7468] 5664s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2ec4a4f4] 5664s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2ec4ac34] 5664s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2ebd15dc] 5664s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2c7fd200] 5664s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2c7e0a38] 5664s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2c56d6ce] 5664s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2c56a4fe] 5664s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2c039ea2] 5664s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2c03bae8] 5664s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2c02a720] 5664s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2c01f982] 5664s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2c01ff32] 5664s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb922baac] 5664s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb922bbae] 5664s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2c01db10] 5664s internal ABORT - process 0 5664s 5664s Running tests/dft_li2freq/dft_li2freq 5664s 5664s cleaning scratch 5664s copying input and verified output files 5664s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5664s 5665s NWChem execution failed 5665s 3 P 4.86890000E+00 0.032766 5665s 3 P 8.56924000E-01 0.159792 5665s 3 P 2.43227000E-01 0.885667 5665s 5665s 4 S 6.35070000E-02 1.000000 5665s 5665s 5 P 6.35070000E-02 1.000000 5665s 5665s 6 S 2.43683000E-02 1.000000 5665s 5665s 7 P 2.43683000E-02 1.000000 5665s 5665s 8 S 7.40000000E-03 1.000000 5665s 5665s 9 P 7.40000000E-03 1.000000 5665s 5665s 10 D 2.00000000E-01 1.000000 5665s 5665s 5665s 5665s Summary of "ao basis" -> "ao basis" (cartesian) 5665s ------------------------------------------------------------------------------ 5665s Tag Description Shells Functions and Types 5665s ---------------- ------------------------------ ------ --------------------- 5665s li 6-311+G* 10 23 5s4p1d 5665s 5665s 5665s 5665s 5665s Summary of "ao basis" -> "ao basis" (cartesian) 5665s ------------------------------------------------------------------------------ 5665s Tag Description Shells Functions and Types 5665s ---------------- ------------------------------ ------ --------------------- 5665s li 6-311+G* 10 23 5s4p1d 5665s 5665s 5665s Symmetry analysis of basis 5665s -------------------------- 5665s 5665s a1g 11 5665s a1u 0 5665s a2g 0 5665s a2u 11 5665s b1g 1 5665s b1u 1 5665s b2g 1 5665s b2u 1 5665s eg 10 5665s eu 10 5665s 5665s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa3c205dc] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa3c2933a] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa3b805b2] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa3b82d78] 5665s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa3a18bda] 5665s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa08fb301e] 5665s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa08fb7468] 5665s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa08f4a4f4] 5665s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa08f4ac34] 5665s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa08ed15dc] 5665s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa06afd200] 5665s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa06ae0a38] 5665s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0686d6ce] 5665s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa0659b4ca] 5665s /usr/bin/nwchem.mpich(+0x211068) [0x2aa06511068] 5665s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa0633c4b4] 5665s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa0633e0b8] 5665s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa06478dc4] 5665s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa0633eefe] 5665s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa0632a85c] 5665s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0631f982] 5665s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0631ff32] 5665s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa292baac] 5665s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa292bbae] 5665s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0631db10] 5665s internal ABORT - process 0 5665s 5665s Running tests/n2_ccsd/n2_ccsd 5665s 5665s cleaning scratch 5665s copying input and verified output files 5665s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5665s 5665s NWChem execution failed 5665s Symmetry information 5665s -------------------- 5665s 5665s Group name D2h 5665s Group number 26 5665s Group order 8 5665s No. of unique centers 1 5665s 5665s Symmetry unique atoms 5665s 5665s 1 5665s 5665s NWChem SCF Module 5665s ----------------- 5665s 5665s 5665s 5665s ao basis = "ao basis" 5665s functions = 28 5665s atoms = 2 5665s closed shells = 7 5665s open shells = 0 5665s charge = 0.00 5665s wavefunction = RHF 5665s input vectors = atomic 5665s output vectors = ./n2.movecs 5665s use symmetry = T 5665s symmetry adapt = T 5665s lock orbitals = T 5665s 5665s 5665s Summary of "ao basis" -> "ao basis" (spherical) 5665s ------------------------------------------------------------------------------ 5665s Tag Description Shells Functions and Types 5665s ---------------- ------------------------------ ------ --------------------- 5665s n cc-pvdz 6 14 3s2p1d 5665s 5665s 5665s Symmetry analysis of basis 5665s -------------------------- 5665s 5665s ag 7 5665s au 1 5665s b1g 1 5665s b1u 7 5665s b2g 3 5665s b2u 3 5665s b3g 3 5665s b3u 3 5665s 5665s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9cf205dc] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9cf2933a] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9ce805b2] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9ce82d78] 5665s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9cd18bda] 5665s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1e6b301e] 5665s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1e6b7468] 5665s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1e64a4f4] 5665s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1e64ac34] 5665s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1e5d15dc] 5665s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1c1fd200] 5665s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1c1e0a38] 5665s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1bf6d6ce] 5665s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1bf6a4fe] 5665s /usr/bin/nwchem.mpich(+0xe37a4) [0x2aa1bae37a4] 5665s /usr/bin/nwchem.mpich(+0x3c68a) [0x2aa1ba3c68a] 5665s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1ba3e0b8] 5665s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa1bb78dc4] 5665s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa1ba3eefe] 5665s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa1ba2a85c] 5665s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1ba1f982] 5665s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1ba1ff32] 5665s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9bc2baac] 5665s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9bc2bbae] 5665s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1ba1db10] 5665s internal ABORT - process 0 5665s 5665s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 5665s 5665s cleaning scratch 5665s copying input and verified output files 5665s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5665s 5665s NWChem execution failed 5665s 4 P 1.04600000E+00 0.508728 5665s 5665s 5 P 2.75300000E-01 1.000000 5665s 5665s 6 D 1.18500000E+00 1.000000 5665s 5665s 5665s 5665s Summary of "ao basis" -> "" (spherical) 5665s ------------------------------------------------------------------------------ 5665s Tag Description Shells Functions and Types 5665s ---------------- ------------------------------ ------ --------------------- 5665s H cc-pVDZ 3 5 2s1p 5665s O cc-pVDZ 6 14 3s2p1d 5665s 5665s 5665s NWChem SCF Module 5665s ----------------- 5665s 5665s 5665s 5665s ao basis = "ao basis" 5665s functions = 24 5665s atoms = 3 5665s closed shells = 5 5665s open shells = 0 5665s charge = 0.00 5665s wavefunction = RHF 5665s input vectors = atomic 5665s output vectors = ./tce_ccsd_t_h2o.movecs 5665s use symmetry = T 5665s symmetry adapt = T 5665s 5665s 5665s Summary of "ao basis" -> "ao basis" (spherical) 5665s ------------------------------------------------------------------------------ 5665s Tag Description Shells Functions and Types 5665s ---------------- ------------------------------ ------ --------------------- 5665s H cc-pVDZ 3 5 2s1p 5665s O cc-pVDZ 6 14 3s2p1d 5665s 5665s 5665s Symmetry analysis of basis 5665s -------------------------- 5665s 5665s a1 11 5665s a2 2 5665s b1 7 5665s b2 4 5665s 5665s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff801205dc] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8012933a] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff800805b2] 5665s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff80082d78] 5665s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff7ff18bda] 5665s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3693301e] 5665s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa36937468] 5665s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa368ca4f4] 5665s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa368cac34] 5665s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa368515dc] 5665s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3447d200] 5665s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa34460a38] 5665s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa341ed6ce] 5665s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa341ea4fe] 5665s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa3505af60] 5665s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa350045b4] 5665s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa33cba1e8] 5665s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa33cbbae8] 5665s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa33caa720] 5665s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa33c9f982] 5665s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa33c9ff32] 5665s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff7ee2baac] 5665s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff7ee2bbae] 5665s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa33c9db10] 5665s internal ABORT - process 0 5665s 5665s Running tests/tddft_h2o/tddft_h2o 5665s 5665s cleaning scratch 5665s copying input and verified output files 5665s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5665s 5666s NWChem execution failed 5666s 6 D 8.00000000E-01 1.000000 5666s 5666s H (Hydrogen) 5666s ------------ 5666s Exponent Coefficients 5666s -------------- --------------------------------------------------------- 5666s 1 S 1.87311370E+01 0.033495 5666s 1 S 2.82539370E+00 0.234727 5666s 1 S 6.40121700E-01 0.813757 5666s 5666s 2 S 1.61277800E-01 1.000000 5666s 5666s 3 P 1.10000000E+00 1.000000 5666s 5666s 5666s 5666s Summary of "ao basis" -> "" (cartesian) 5666s ------------------------------------------------------------------------------ 5666s Tag Description Shells Functions and Types 5666s ---------------- ------------------------------ ------ --------------------- 5666s O 6-31G** 6 15 3s2p1d 5666s H 6-31G** 3 5 2s1p 5666s 5666s 5666s 5666s NWChem DFT Module 5666s ----------------- 5666s 5666s 5666s TDDFT H2O B3LYP/6-31G** QA TEST 5666s 5666s 5666s 5666s 5666s Summary of "ao basis" -> "ao basis" (cartesian) 5666s ------------------------------------------------------------------------------ 5666s Tag Description Shells Functions and Types 5666s ---------------- ------------------------------ ------ --------------------- 5666s O 6-31G** 6 15 3s2p1d 5666s H 6-31G** 3 5 2s1p 5666s 5666s 5666s Symmetry analysis of basis 5666s -------------------------- 5666s 5666s a1 12 5666s a2 2 5666s b1 7 5666s b2 4 5666s 5666s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff957205dc] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9572933a] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff956805b2] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff95682d78] 5666s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff95518bda] 5666s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa4243301e] 5666s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa42437468] 5666s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa423ca4f4] 5666s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa423cac34] 5666s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa423515dc] 5666s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3ff7d200] 5666s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3ff60a38] 5666s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3fced6ce] 5666s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa3fa1b4ca] 5666s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa3fa1bbf8] 5666s /usr/bin/nwchem.mpich(+0x21124c) [0x2aa3f99124c] 5666s /usr/bin/nwchem.mpich(+0x3a1ac) [0x2aa3f7ba1ac] 5666s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3f7bbae8] 5666s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3f7aa720] 5666s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3f79f982] 5666s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3f79ff32] 5666s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9442baac] 5666s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9442bbae] 5666s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3f79db10] 5666s internal ABORT - process 0 5666s 5666s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 5666s 5666s cleaning scratch 5666s copying input and verified output files 5666s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5666s 5666s NWChem execution failed 5666s 4 5666s dimer 5666s H -0.38000000 0.00000000 0.00000000 5666s H 0.38000000 0.00000000 0.00000000 5666s H -0.38000000 0.00000000 2.00000000 5666s H 0.38000000 0.00000000 2.00000000 5666s 5666s library name resolved from: environment 5666s library file name is: 5666s 5666s Basis "ao basis" -> "" (cartesian) 5666s ----- 5666s H (Hydrogen) 5666s ------------ 5666s Exponent Coefficients 5666s -------------- --------------------------------------------------------- 5666s 1 S 1.30100000E+01 0.019685 5666s 1 S 1.96200000E+00 0.137977 5666s 1 S 4.44600000E-01 0.478148 5666s 5666s 2 S 1.22000000E-01 1.000000 5666s 5666s 3 P 7.27000000E-01 1.000000 5666s 5666s 5666s 5666s Summary of "ao basis" -> "" (cartesian) 5666s ------------------------------------------------------------------------------ 5666s Tag Description Shells Functions and Types 5666s ---------------- ------------------------------ ------ --------------------- 5666s H cc-pvdz 3 5 2s1p 5666s 5666s 5666s 5666s NWChem DFT Module 5666s ----------------- 5666s 5666s 5666s Hydrogen dimer fragment charge dynamics 5666s 5666s 5666s 5666s 5666s Summary of "ao basis" -> "ao basis" (cartesian) 5666s ------------------------------------------------------------------------------ 5666s Tag Description Shells Functions and Types 5666s ---------------- ------------------------------ ------ --------------------- 5666s H cc-pvdz 3 5 2s1p 5666s 5666s 5666s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9c4205dc] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9c42933a] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9c3805b2] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9c382d78] 5666s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9c218bda] 5666s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa36f3301e] 5666s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa36f37468] 5666s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa36eca4f4] 5666s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa36ecac34] 5666s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa36e515dc] 5666s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa34a7d200] 5666s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa34a60a38] 5666s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa347ed6ce] 5666s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa3451b4ca] 5666s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa3451bbf8] 5666s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa342ba0f8] 5666s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa342bbae8] 5666s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa342aa720] 5666s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3429f982] 5666s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3429ff32] 5666s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9b12baac] 5666s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9b12bbae] 5666s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3429db10] 5666s internal ABORT - process 0 5666s 5666s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 5666s 5666s cleaning scratch 5666s copying input and verified output files 5666s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5666s 5666s NWChem execution failed 5666s 2 S 5.02500000E+00 -0.116955 5666s 2 S 1.01300000E+00 0.557368 5666s 5666s 3 S 3.02300000E-01 1.000000 5666s 5666s 4 P 1.77000000E+01 0.043018 5666s 4 P 3.85400000E+00 0.228913 5666s 4 P 1.04600000E+00 0.508728 5666s 5666s 5 P 2.75300000E-01 1.000000 5666s 5666s 6 D 1.18500000E+00 1.000000 5666s 5666s 5666s 5666s Summary of "ao basis" -> "ao basis" (spherical) 5666s ------------------------------------------------------------------------------ 5666s Tag Description Shells Functions and Types 5666s ---------------- ------------------------------ ------ --------------------- 5666s O cc-pvdz 6 14 3s2p1d 5666s 5666s 5666s NWChem SCF Module 5666s ----------------- 5666s 5666s 5666s tce_eaccsd_ozone 5666s 5666s 5666s 5666s ao basis = "ao basis" 5666s functions = 42 5666s atoms = 3 5666s closed shells = 12 5666s open shells = 0 5666s charge = 0.00 5666s wavefunction = RHF 5666s input vectors = atomic 5666s output vectors = ./tce_eaccsd_ozone.movecs 5666s use symmetry = F 5666s symmetry adapt = F 5666s 5666s 5666s Summary of "ao basis" -> "ao basis" (spherical) 5666s ------------------------------------------------------------------------------ 5666s Tag Description Shells Functions and Types 5666s ---------------- ------------------------------ ------ --------------------- 5666s O cc-pvdz 6 14 3s2p1d 5666s 5666s 5666s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9b0205dc] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9b02933a] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9af805b2] 5666s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9af82d78] 5666s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9ae18bda] 5666s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1d23301e] 5666s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1d237468] 5666s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1d1ca4f4] 5666s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1d1cac34] 5666s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1d1515dc] 5666s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1ad7d200] 5666s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1ad60a38] 5666s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1aaed6ce] 5666s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1aaea4fe] 5666s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa1b95af60] 5666s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa1b9045b4] 5666s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa1a5ba1e8] 5666s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1a5bbae8] 5666s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1a5aa720] 5666s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1a59f982] 5666s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1a59ff32] 5666s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff99d2baac] 5666s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff99d2bbae] 5666s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1a59db10] 5666s internal ABORT - process 0 5666s 5666s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 5666s 5666s cleaning scratch 5666s copying input and verified output files 5666s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5666s 5667s NWChem execution failed 5667s 2 S 6.35600000E+00 -0.112327 5667s 2 S 1.31600000E+00 0.562814 5667s 5667s 3 S 3.89700000E-01 1.000000 5667s 5667s 4 P 2.26700000E+01 0.044878 5667s 4 P 4.97700000E+00 0.235718 5667s 4 P 1.34700000E+00 0.508521 5667s 5667s 5 P 3.47100000E-01 1.000000 5667s 5667s 6 D 1.64000000E+00 1.000000 5667s 5667s 5667s 5667s Summary of "ao basis" -> "ao basis" (spherical) 5667s ------------------------------------------------------------------------------ 5667s Tag Description Shells Functions and Types 5667s ---------------- ------------------------------ ------ --------------------- 5667s F cc-pvdz 6 14 3s2p1d 5667s 5667s 5667s NWChem SCF Module 5667s ----------------- 5667s 5667s 5667s tce_ipccsd_f2 5667s 5667s 5667s 5667s ao basis = "ao basis" 5667s functions = 28 5667s atoms = 2 5667s closed shells = 9 5667s open shells = 0 5667s charge = 0.00 5667s wavefunction = RHF 5667s input vectors = atomic 5667s output vectors = ./tce_ipccsd_f2.movecs 5667s use symmetry = F 5667s symmetry adapt = F 5667s 5667s 5667s Summary of "ao basis" -> "ao basis" (spherical) 5667s ------------------------------------------------------------------------------ 5667s Tag Description Shells Functions and Types 5667s ---------------- ------------------------------ ------ --------------------- 5667s F cc-pvdz 6 14 3s2p1d 5667s 5667s 5667s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5667s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb3d205dc] 5667s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb3d2933a] 5667s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb3c805b2] 5667s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb3c82d78] 5667s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb3b18bda] 5667s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa25a3301e] 5667s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa25a37468] 5667s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa259ca4f4] 5667s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa259cac34] 5667s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa259515dc] 5667s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2357d200] 5667s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa23560a38] 5667s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa232ed6ce] 5667s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa232ea4fe] 5667s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa2415af60] 5667s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa241045b4] 5667s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa22dba1e8] 5667s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa22dbbae8] 5667s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa22daa720] 5667s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa22d9f982] 5667s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa22d9ff32] 5667s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb2a2baac] 5667s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb2a2bbae] 5667s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa22d9db10] 5667s internal ABORT - process 0 5667s 5667s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 5667s 5667s cleaning scratch 5667s copying input and verified output files 5667s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5667s 5668s NWChem execution failed 5668s 10 D 1.64000000E+00 1.000000 5668s 5668s 11 D 4.64000000E-01 1.000000 5668s 5668s 12 D 1.31000000E-01 1.000000 5668s 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s H d-aug-cc-pvdz 7 13 4s3p 5668s F d-aug-cc-pvdz 12 32 5s4p3d 5668s 5668s 5668s NWChem SCF Module 5668s ----------------- 5668s 5668s 5668s 5668s ao basis = "ao basis" 5668s functions = 45 5668s atoms = 2 5668s closed shells = 5 5668s open shells = 0 5668s charge = 0.00 5668s wavefunction = RHF 5668s input vectors = atomic 5668s output vectors = ./tce_hyperpolar_ccsd_small.movecs 5668s use symmetry = T 5668s symmetry adapt = T 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s H d-aug-cc-pvdz 7 13 4s3p 5668s F d-aug-cc-pvdz 12 32 5s4p3d 5668s 5668s 5668s Symmetry analysis of basis 5668s -------------------------- 5668s 5668s a1 22 5668s a2 3 5668s b1 10 5668s b2 10 5668s 5668s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff98c205dc] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff98c2933a] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff98b805b2] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff98b82d78] 5668s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff98a18bda] 5668s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa076b301e] 5668s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa076b7468] 5668s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0764a4f4] 5668s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0764ac34] 5668s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa075d15dc] 5668s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa051fd200] 5668s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa051e0a38] 5668s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa04f6d6ce] 5668s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa04f6a4fe] 5668s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa05ddaf60] 5668s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa05d845b4] 5668s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa04a3a1e8] 5668s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa04a3bae8] 5668s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa04a2a720] 5668s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa04a1f982] 5668s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa04a1ff32] 5668s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9792baac] 5668s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9792bbae] 5668s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa04a1db10] 5668s internal ABORT - process 0 5668s 5668s Running tests/mp2_scs_n2/mp2_scs_n2 5668s 5668s cleaning scratch 5668s copying input and verified output files 5668s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5668s 5668s NWChem execution failed 5668s 5668s Nuclear Dipole moment (a.u.) 5668s ---------------------------- 5668s X Y Z 5668s ---------------- ---------------- ---------------- 5668s 0.0000000000 0.0000000000 0.0000000000 5668s 5668s Symmetry information 5668s -------------------- 5668s 5668s Group name D4h 5668s Group number 28 5668s Group order 16 5668s No. of unique centers 1 5668s 5668s Symmetry unique atoms 5668s 5668s 1 5668s 5668s 5668s NWChem DFT Module 5668s ----------------- 5668s 5668s 5668s SCS MP2 https://doi.org/10.1063/1.1569242 5668s 5668s 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s n user specified 9 19 5s3p1d 5668s 5668s 5668s Symmetry analysis of basis 5668s -------------------------- 5668s 5668s a1g 9 5668s a1u 0 5668s a2g 0 5668s a2u 9 5668s b1g 1 5668s b1u 1 5668s b2g 1 5668s b2u 1 5668s eg 8 5668s eu 8 5668s 5668s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff820205dc] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8202933a] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff81f805b2] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff81f82d78] 5668s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff81e18bda] 5668s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa219b301e] 5668s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa219b7468] 5668s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2194a4f4] 5668s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2194ac34] 5668s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa218d15dc] 5668s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1f4fd200] 5668s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1f4e0a38] 5668s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1f26d6ce] 5668s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1ef9b4ca] 5668s /usr/bin/nwchem.mpich(+0x211068) [0x2aa1ef11068] 5668s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa1ed3c4b4] 5668s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1ed3e0b8] 5668s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa1ee78dc4] 5668s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa1ed3eefe] 5668s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa1ed2a85c] 5668s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1ed1f982] 5668s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1ed1ff32] 5668s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff80d2baac] 5668s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff80d2bbae] 5668s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1ed1db10] 5668s internal ABORT - process 0 5668s 5668s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 5668s 5668s cleaning scratch 5668s copying input and verified output files 5668s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5668s 5668s NWChem execution failed 5668s 5668s 5668s tddft_input: filename not found; default name will be used 5668s 5668s NWChem DFT Module 5668s ----------------- 5668s 5668s 5668s Unrestricted N2 TDDFT Gradients with BNL/3-21G 5668s 5668s 5668s Basis "ao basis" -> "ao basis" (spherical) 5668s ----- 5668s N (Nitrogen) 5668s ------------ 5668s Exponent Coefficients 5668s -------------- --------------------------------------------------------- 5668s 1 S 2.42766000E+02 0.059866 5668s 1 S 3.64851000E+01 0.352955 5668s 1 S 7.81449000E+00 0.706513 5668s 5668s 2 S 5.42522000E+00 -0.413301 5668s 2 S 1.14915000E+00 1.224420 5668s 5668s 3 P 5.42522000E+00 0.237972 5668s 3 P 1.14915000E+00 0.858953 5668s 5668s 4 S 2.83205000E-01 1.000000 5668s 5668s 5 P 2.83205000E-01 1.000000 5668s 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s N 3-21G 5 9 3s2p 5668s 5668s 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s N 3-21G 5 9 3s2p 5668s 5668s 5668s int_init: cando_txs set to always be F 5668s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffbc4205dc] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffbc42933a] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffbc3805b2] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffbc382d78] 5668s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffbc218bda] 5668s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1cdb301e] 5668s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1cdb7468] 5668s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1cd4a4f4] 5668s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1cd4ac34] 5668s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1ccd15dc] 5668s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1a8fd200] 5668s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1a8e0a38] 5668s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1a66d6ce] 5668s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1a39b4ca] 5668s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa1a39bbf8] 5668s /usr/bin/nwchem.mpich(+0x21124c) [0x2aa1a31124c] 5668s /usr/bin/nwchem.mpich(+0x25d74c) [0x2aa1a35d74c] 5668s /usr/bin/nwchem.mpich(+0x3c952) [0x2aa1a13c952] 5668s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1a13e0b8] 5668s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa1a12a766] 5668s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1a11f982] 5668s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1a11ff32] 5668s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffbb12baac] 5668s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffbb12bbae] 5668s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1a11db10] 5668s internal ABORT - process 0 5668s 5668s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 5668s 5668s cleaning scratch 5668s copying input and verified output files 5668s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5668s 5668s NWChem execution failed 5668s 1 S 4.57369510E+02 0.014037 5668s 1 S 1.03948690E+02 0.068843 5668s 1 S 2.92101550E+01 0.232184 5668s 1 S 9.28666300E+00 0.467941 5668s 1 S 3.16392700E+00 0.362312 5668s 5668s 2 S 7.86827240E+00 -0.119332 5668s 2 S 1.88128850E+00 -0.160854 5668s 2 S 5.44249300E-01 1.143456 5668s 5668s 3 P 7.86827240E+00 0.068999 5668s 3 P 1.88128850E+00 0.316424 5668s 3 P 5.44249300E-01 0.744308 5668s 5668s 4 S 1.68714400E-01 1.000000 5668s 5668s 5 P 1.68714400E-01 1.000000 5668s 5668s H (Hydrogen) 5668s ------------ 5668s Exponent Coefficients 5668s -------------- --------------------------------------------------------- 5668s 1 S 1.87311370E+01 0.033495 5668s 1 S 2.82539370E+00 0.234727 5668s 1 S 6.40121700E-01 0.813757 5668s 5668s 2 S 1.61277800E-01 1.000000 5668s 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s O 6-31G 5 9 3s2p 5668s C 6-31G 5 9 3s2p 5668s H 6-31G 2 2 2s 5668s 5668s 5668s 5668s 5668s Summary of "ao basis" -> "ao basis" (spherical) 5668s ------------------------------------------------------------------------------ 5668s Tag Description Shells Functions and Types 5668s ---------------- ------------------------------ ------ --------------------- 5668s O 6-31G 5 9 3s2p 5668s C 6-31G 5 9 3s2p 5668s H 6-31G 2 2 2s 5668s 5668s 5668s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff806205dc] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8062933a] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff805805b2] 5668s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff80582d78] 5668s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff80418bda] 5668s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa039b301e] 5668s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa039b7468] 5668s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0394a4f4] 5668s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0394ac34] 5668s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa038d15dc] 5668s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa014fd200] 5668s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa014e0a38] 5668s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0126d6ce] 5668s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa00f9b4ca] 5668s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa00f9bbf8] 5668s /usr/bin/nwchem.mpich(+0x21124c) [0x2aa00f1124c] 5668s /usr/bin/nwchem.mpich(+0x25d74c) [0x2aa00f5d74c] 5668s /usr/bin/nwchem.mpich(+0x3c952) [0x2aa00d3c952] 5668s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa00d3e0b8] 5668s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa00d2a766] 5668s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa00d1f982] 5668s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa00d1ff32] 5668s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff7f32baac] 5668s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff7f32bbae] 5668s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa00d1db10] 5668s internal ABORT - process 0 5668s 5668s Running tests/water/water_md 5668s 5668s cleaning scratch 5668s copying input and verified output files 5668s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5668s 5669s NWChem execution failed 5669s Compressebility 4.53000E-10 m**2/N 5669s 5669s Leap-frog integration 5669s 5669s Maximum number of solvent SHAKE iterations 100, solvent SHAKE tolerance 0.000001 nm 5669s Maximum number of solute SHAKE iterations 100, solute SHAKE tolerance 0.000001 nm 5669s 5669s Frequency update pair lists 10 5669s Frequency removal overall motion 0 5669s Frequency solute centering 0 5669s Frequency printing step information 10 5669s Frequency printing statistical information 100 5669s Frequency recording restart file 1000 5669s Frequency recording system coordinates 0 5669s Frequency recording solute coordinates 0 5669s Frequency recording system velocities 0 5669s Frequency recording solute velocities 0 5669s Frequency recording system forces 0 5669s Frequency recording solute forces 0 5669s 5669s LOAD BALANCING 5669s 5669s Redistribution of inter-processor box pairs: retry 10 5669s Resizing of processor domains: smallest scaling 0.750000 5669s 5669s Load balancing frequency 1 5669s 5669s Load balancing based on last synchronization time 5669s 5669s Distribution information 5669s 5669s Short range cutoff 0.900000 5669s Segment size 0.000000 5669s Long range cutoff 0.900000 5669s Box size rbox 0.000000 5669s 5669s Box dimension 1.864436 1.864436 1.864436 5669s 5669s Initial cell size 0.900000 5669s 5669s Initial cell distribution 2 2 2 5669s Final cell distribution 2 2 2 5669s 5669s Minimum cell size 0.900000 0.900000 0.900000 5669s 5669s ARRAY DIMENSION INFORMATION 5669s 5669s Number cells per processor: 8 5669s Number of buffer cells: 6 5669s Total number of cells: 8 5669s cat: /tmp/autopkgtest.dMZ7J4/build.EdD/src/QA/testoutputs/water_md.err: No such file or directory 5669s 5669s Running tests/water/water_pme 5669s 5669s cleaning scratch 5669s copying input and verified output files 5669s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5669s 5669s NWChem execution failed 5669s Cutoff radius long range 1.000000 nm 5669s 5669s Leap-frog integration 5669s 5669s Maximum number of solvent SHAKE iterations 100, solvent SHAKE tolerance 0.000001 nm 5669s Maximum number of solute SHAKE iterations 100, solute SHAKE tolerance 0.000001 nm 5669s 5669s Frequency update pair lists 1 5669s Frequency update long range forces 1 5669s Frequency removal overall motion 0 5669s Frequency solute centering 0 5669s Frequency printing step information 1 5669s Frequency printing statistical information 10 5669s Frequency recording restart file 0 5669s Frequency recording system coordinates 0 5669s Frequency recording solute coordinates 0 5669s Frequency recording system velocities 0 5669s Frequency recording solute velocities 0 5669s Frequency recording system forces 0 5669s Frequency recording solute forces 0 5669s 5669s LOAD BALANCING 5669s 5669s Redistribution of inter-processor box pairs 5669s 5669s Load balancing frequency 1 5669s 5669s Load balancing based on last synchronization time 5669s 5669s Distribution information 5669s 5669s Short range cutoff 1.000000 5669s Segment size 0.000000 5669s Long range cutoff 1.000000 5669s Box size rbox 0.000000 5669s 5669s Box dimension 1.864436 1.864436 1.864436 5669s 5669s Initial cell size 1.000000 5669s 5669s Initial cell distribution 1 1 1 5669s Final cell distribution 1 1 1 5669s 5669s Minimum cell size 1.000000 1.000000 1.000000 5669s 5669s ARRAY DIMENSION INFORMATION 5669s 5669s Number cells per processor: 1 5669s Number of buffer cells: 6 5669s Total number of cells: 1 5669s cat: /tmp/autopkgtest.dMZ7J4/build.EdD/src/QA/testoutputs/water_pme.err: No such file or directory 5669s 5669s Failed 5669s autopkgtest [03:43:58]: test testsuite-mpich: -----------------------] 5670s autopkgtest [03:43:59]: test testsuite-mpich: - - - - - - - - - - results - - - - - - - - - - 5670s testsuite-mpich FAIL non-zero exit status 46 5670s autopkgtest [03:43:59]: @@@@@@@@@@@@@@@@@@@@ summary 5670s testsuite.sh PASS 5670s testsuite-openmpi PASS 5670s testsuite-mpich FAIL non-zero exit status 46 5683s Creating nova instance adt-noble-s390x-nwchem-20240323-020928-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-s390x-server-20240322.img (UUID c8671f9a-0e89-48e3-af4f-3c79b89294e8)... 5683s Creating nova instance adt-noble-s390x-nwchem-20240323-020928-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-s390x-server-20240322.img (UUID c8671f9a-0e89-48e3-af4f-3c79b89294e8)... 5683s Creating nova instance adt-noble-s390x-nwchem-20240323-020928-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-s390x-server-20240322.img (UUID c8671f9a-0e89-48e3-af4f-3c79b89294e8)...