0s autopkgtest [13:21:13]: starting date and time: 2024-03-21 13:21:13+0000 0s autopkgtest [13:21:13]: git checkout: 4a1cd702 l/adt_testbed: don't blame the testbed for unsolvable build deps 0s autopkgtest [13:21:13]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.rslzeonr/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:openmpi,src:ampliconnoise,src:eztrace,src:gatb-core,src:gyoto,src:murasaki,src:pmix --apt-upgrade nwchem --timeout-short=300 --timeout-copy=20000 --timeout-test=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=openmpi/4.1.6-7ubuntu1 ampliconnoise/1.29-10build2 eztrace/2.1-6 gatb-core/1.4.2+dfsg-13build1 gyoto/2.0.2-1.1build2 murasaki/1.68.6-13build5 pmix/5.0.1-4.1' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-big --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos02-s390x-20.secgroup --name adt-noble-s390x-nwchem-20240321-132113-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/ 322s autopkgtest [13:26:35]: testbed dpkg architecture: s390x 322s autopkgtest [13:26:35]: testbed apt version: 2.7.12 322s autopkgtest [13:26:35]: @@@@@@@@@@@@@@@@@@@@ test bed setup 323s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 323s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [53.9 kB] 324s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 324s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [495 kB] 324s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3818 kB] 326s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [662 kB] 326s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 326s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 326s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 326s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [3988 kB] 327s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 327s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [45.1 kB] 327s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 328s Fetched 9197 kB in 4s (2120 kB/s) 328s Reading package lists... 331s Reading package lists... 331s Building dependency tree... 331s Reading state information... 331s Calculating upgrade... 331s The following packages will be upgraded: 331s debianutils 331s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 331s Need to get 90.1 kB of archives. 331s After this operation, 1024 B of additional disk space will be used. 331s Get:1 http://ftpmaster.internal/ubuntu noble/main s390x debianutils s390x 5.17 [90.1 kB] 332s Fetched 90.1 kB in 0s (308 kB/s) 332s (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 ... 52171 files and directories currently installed.) 332s Preparing to unpack .../debianutils_5.17_s390x.deb ... 332s Unpacking debianutils (5.17) over (5.16) ... 332s Setting up debianutils (5.17) ... 332s Processing triggers for man-db (2.12.0-3) ... 333s Reading package lists... 333s Building dependency tree... 333s Reading state information... 333s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 334s Unknown architecture, assuming PC-style ttyS0 334s sh: Attempting to set up Debian/Ubuntu apt sources automatically 334s sh: Distribution appears to be Ubuntu 335s Reading package lists... 335s Building dependency tree... 335s Reading state information... 335s eatmydata is already the newest version (131-1). 335s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 335s Reading package lists... 335s Building dependency tree... 335s Reading state information... 335s dbus is already the newest version (1.14.10-4ubuntu1). 335s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 335s Reading package lists... 336s Building dependency tree... 336s Reading state information... 336s rng-tools-debian is already the newest version (2.4). 336s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 336s Reading package lists... 336s Building dependency tree... 336s Reading state information... 336s The following packages will be REMOVED: 336s cloud-init* python3-configobj* python3-debconf* 336s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 336s After this operation, 3252 kB disk space will be freed. 337s (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 ... 52171 files and directories currently installed.) 337s Removing cloud-init (24.1.1-0ubuntu1) ... 337s Removing python3-configobj (5.0.8-3) ... 337s Removing python3-debconf (1.5.86) ... 337s Processing triggers for man-db (2.12.0-3) ... 337s (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 ... 51782 files and directories currently installed.) 337s Purging configuration files for cloud-init (24.1.1-0ubuntu1) ... 338s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 338s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 338s invoke-rc.d: policy-rc.d denied execution of try-restart. 338s Reading package lists... 338s Building dependency tree... 338s Reading state information... 338s linux-generic is already the newest version (6.8.0-11.11+1). 338s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 339s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 339s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 339s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 341s Reading package lists... 341s Reading package lists... 341s Building dependency tree... 341s Reading state information... 341s Calculating upgrade... 341s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 341s Reading package lists... 341s Building dependency tree... 341s Reading state information... 341s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 342s autopkgtest [13:26:55]: rebooting testbed after setup commands that affected boot 366s autopkgtest [13:27:19]: testbed running kernel: Linux 6.8.0-11-generic #11-Ubuntu SMP Tue Feb 13 23:45:46 UTC 2024 369s autopkgtest [13:27:22]: @@@@@@@@@@@@@@@@@@@@ apt-source nwchem 401s Get:1 http://ftpmaster.internal/ubuntu noble/universe nwchem 7.2.2-1build1 (dsc) [2611 B] 401s Get:2 http://ftpmaster.internal/ubuntu noble/universe nwchem 7.2.2-1build1 (tar) [167 MB] 401s Get:3 http://ftpmaster.internal/ubuntu noble/universe nwchem 7.2.2-1build1 (diff) [559 kB] 401s gpgv: Signature made Fri Jan 19 20:33:59 2024 UTC 401s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 401s gpgv: Can't check signature: No public key 401s dpkg-source: warning: cannot verify inline signature for ./nwchem_7.2.2-1build1.dsc: no acceptable signature found 433s autopkgtest [13:28:26]: testing package nwchem version 7.2.2-1build1 434s autopkgtest [13:28:27]: build not needed 630s autopkgtest [13:31:43]: test testsuite.sh: preparing testbed 633s Reading package lists... 633s Building dependency tree... 633s Reading state information... 634s Starting pkgProblemResolver with broken count: 0 634s Starting 2 pkgProblemResolver with broken count: 0 634s Done 634s The following additional packages will be installed: 634s libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 libgfortran5 634s libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 libpciaccess0 634s libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 634s mpi-default-bin nwchem nwchem-data nwchem-openmpi ocl-icd-libopencl1 634s openmpi-bin openmpi-common 634s Suggested packages: 634s scalapack-doc opencl-icd gfortran | fortran-compiler 634s The following NEW packages will be installed: 634s autopkgtest-satdep libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 634s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 634s libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 634s libxnvctrl0 mpi-default-bin nwchem nwchem-data nwchem-openmpi 634s ocl-icd-libopencl1 openmpi-bin openmpi-common 634s 0 upgraded, 24 newly installed, 0 to remove and 0 not upgraded. 634s Need to get 32.9 MB/32.9 MB of archives. 634s After this operation, 158 MB of additional disk space will be used. 634s Get:1 /tmp/autopkgtest.KBdClA/1-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [756 B] 634s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libatomic1 s390x 14-20240303-1ubuntu1 [9392 B] 634s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 635s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x libevent-pthreads-2.1-7 s390x 2.1.12-stable-9 [7692 B] 635s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x librdmacm1t64 s390x 50.0-2 [74.1 kB] 635s Get:6 http://ftpmaster.internal/ubuntu noble/universe s390x libfabric1 s390x 1.17.0-3build1 [566 kB] 635s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x libgfortran5 s390x 14-20240303-1ubuntu1 [598 kB] 636s Get:8 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc15 s390x 2.10.0-1 [174 kB] 636s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 637s Get:10 http://ftpmaster.internal/ubuntu noble/universe s390x libmunge2 s390x 0.5.15-3ubuntu1 [17.3 kB] 637s Get:11 http://ftpmaster.internal/ubuntu noble/main s390x libpciaccess0 s390x 0.17-3 [18.5 kB] 637s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu1 [11.7 kB] 637s Get:13 http://ftpmaster.internal/ubuntu noble/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1 [39.1 kB] 637s Get:14 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc-plugins s390x 2.10.0-1 [16.1 kB] 637s Get:15 http://ftpmaster.internal/ubuntu noble/universe s390x libpmix2 s390x 5.0.1-4 [722 kB] 637s Get:16 http://ftpmaster.internal/ubuntu noble/universe s390x libopenmpi3 s390x 4.1.6-5ubuntu1 [3024 kB] 638s Get:17 http://ftpmaster.internal/ubuntu noble/main s390x libpython3.12 s390x 3.12.2-1 [2561 kB] 639s Get:18 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-common all 4.1.6-5ubuntu1 [178 kB] 639s Get:19 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-bin s390x 4.1.6-5ubuntu1 [92.5 kB] 639s Get:20 http://ftpmaster.internal/ubuntu noble/universe s390x mpi-default-bin s390x 1.15 [2338 B] 639s Get:21 http://ftpmaster.internal/ubuntu noble/universe s390x libscalapack-openmpi2.2 s390x 2.2.1-3 [1945 kB] 639s Get:22 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-data all 7.2.2-1build1 [6095 kB] 641s Get:23 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-openmpi s390x 7.2.2-1build1 [13.5 MB] 645s Get:24 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem all 7.2.2-1build1 [18.8 kB] 645s Fetched 32.9 MB in 11s (3086 kB/s) 645s Selecting previously unselected package libatomic1:s390x. 645s (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 ... 51727 files and directories currently installed.) 645s Preparing to unpack .../00-libatomic1_14-20240303-1ubuntu1_s390x.deb ... 645s Unpacking libatomic1:s390x (14-20240303-1ubuntu1) ... 645s Selecting previously unselected package libblas3:s390x. 645s Preparing to unpack .../01-libblas3_3.12.0-3_s390x.deb ... 645s Unpacking libblas3:s390x (3.12.0-3) ... 645s Selecting previously unselected package libevent-pthreads-2.1-7:s390x. 645s Preparing to unpack .../02-libevent-pthreads-2.1-7_2.1.12-stable-9_s390x.deb ... 645s Unpacking libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 645s Selecting previously unselected package librdmacm1t64:s390x. 645s Preparing to unpack .../03-librdmacm1t64_50.0-2_s390x.deb ... 645s Unpacking librdmacm1t64:s390x (50.0-2) ... 645s Selecting previously unselected package libfabric1:s390x. 645s Preparing to unpack .../04-libfabric1_1.17.0-3build1_s390x.deb ... 645s Unpacking libfabric1:s390x (1.17.0-3build1) ... 645s Selecting previously unselected package libgfortran5:s390x. 645s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_s390x.deb ... 645s Unpacking libgfortran5:s390x (14-20240303-1ubuntu1) ... 645s Selecting previously unselected package libhwloc15:s390x. 645s Preparing to unpack .../06-libhwloc15_2.10.0-1_s390x.deb ... 645s Unpacking libhwloc15:s390x (2.10.0-1) ... 645s Selecting previously unselected package liblapack3:s390x. 645s Preparing to unpack .../07-liblapack3_3.12.0-3_s390x.deb ... 645s Unpacking liblapack3:s390x (3.12.0-3) ... 645s Selecting previously unselected package libmunge2:s390x. 645s Preparing to unpack .../08-libmunge2_0.5.15-3ubuntu1_s390x.deb ... 645s Unpacking libmunge2:s390x (0.5.15-3ubuntu1) ... 645s Selecting previously unselected package libpciaccess0:s390x. 645s Preparing to unpack .../09-libpciaccess0_0.17-3_s390x.deb ... 645s Unpacking libpciaccess0:s390x (0.17-3) ... 645s Selecting previously unselected package libxnvctrl0:s390x. 645s Preparing to unpack .../10-libxnvctrl0_510.47.03-0ubuntu1_s390x.deb ... 645s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 645s Selecting previously unselected package ocl-icd-libopencl1:s390x. 645s Preparing to unpack .../11-ocl-icd-libopencl1_2.3.2-1_s390x.deb ... 645s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1) ... 645s Selecting previously unselected package libhwloc-plugins:s390x. 645s Preparing to unpack .../12-libhwloc-plugins_2.10.0-1_s390x.deb ... 645s Unpacking libhwloc-plugins:s390x (2.10.0-1) ... 645s Selecting previously unselected package libpmix2:s390x. 645s Preparing to unpack .../13-libpmix2_5.0.1-4_s390x.deb ... 645s Unpacking libpmix2:s390x (5.0.1-4) ... 645s Selecting previously unselected package libopenmpi3:s390x. 645s Preparing to unpack .../14-libopenmpi3_4.1.6-5ubuntu1_s390x.deb ... 645s Unpacking libopenmpi3:s390x (4.1.6-5ubuntu1) ... 645s Selecting previously unselected package libpython3.12:s390x. 645s Preparing to unpack .../15-libpython3.12_3.12.2-1_s390x.deb ... 645s Unpacking libpython3.12:s390x (3.12.2-1) ... 645s Selecting previously unselected package openmpi-common. 645s Preparing to unpack .../16-openmpi-common_4.1.6-5ubuntu1_all.deb ... 645s Unpacking openmpi-common (4.1.6-5ubuntu1) ... 645s Selecting previously unselected package openmpi-bin. 645s Preparing to unpack .../17-openmpi-bin_4.1.6-5ubuntu1_s390x.deb ... 645s Unpacking openmpi-bin (4.1.6-5ubuntu1) ... 645s Selecting previously unselected package mpi-default-bin. 645s Preparing to unpack .../18-mpi-default-bin_1.15_s390x.deb ... 645s Unpacking mpi-default-bin (1.15) ... 645s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 645s Preparing to unpack .../19-libscalapack-openmpi2.2_2.2.1-3_s390x.deb ... 645s Unpacking libscalapack-openmpi2.2:s390x (2.2.1-3) ... 646s Selecting previously unselected package nwchem-data. 646s Preparing to unpack .../20-nwchem-data_7.2.2-1build1_all.deb ... 646s Unpacking nwchem-data (7.2.2-1build1) ... 646s Selecting previously unselected package nwchem-openmpi. 646s Preparing to unpack .../21-nwchem-openmpi_7.2.2-1build1_s390x.deb ... 646s Unpacking nwchem-openmpi (7.2.2-1build1) ... 646s Selecting previously unselected package nwchem. 646s Preparing to unpack .../22-nwchem_7.2.2-1build1_all.deb ... 646s Unpacking nwchem (7.2.2-1build1) ... 646s Selecting previously unselected package autopkgtest-satdep. 646s Preparing to unpack .../23-1-autopkgtest-satdep.deb ... 646s Unpacking autopkgtest-satdep (0) ... 646s Setting up libpciaccess0:s390x (0.17-3) ... 646s Setting up nwchem-data (7.2.2-1build1) ... 646s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 646s Setting up libblas3:s390x (3.12.0-3) ... 646s 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 646s Setting up libmunge2:s390x (0.5.15-3ubuntu1) ... 646s Setting up libhwloc15:s390x (2.10.0-1) ... 646s Setting up libatomic1:s390x (14-20240303-1ubuntu1) ... 646s Setting up libgfortran5:s390x (14-20240303-1ubuntu1) ... 646s Setting up ocl-icd-libopencl1:s390x (2.3.2-1) ... 646s Setting up openmpi-common (4.1.6-5ubuntu1) ... 646s Setting up librdmacm1t64:s390x (50.0-2) ... 646s Setting up libpython3.12:s390x (3.12.2-1) ... 646s Setting up libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 646s Setting up libfabric1:s390x (1.17.0-3build1) ... 646s Setting up liblapack3:s390x (3.12.0-3) ... 646s 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 646s Setting up libhwloc-plugins:s390x (2.10.0-1) ... 646s Setting up libpmix2:s390x (5.0.1-4) ... 646s Setting up libopenmpi3:s390x (4.1.6-5ubuntu1) ... 646s Setting up openmpi-bin (4.1.6-5ubuntu1) ... 646s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 646s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 646s Setting up mpi-default-bin (1.15) ... 646s Setting up libscalapack-openmpi2.2:s390x (2.2.1-3) ... 646s Setting up nwchem-openmpi (7.2.2-1build1) ... 646s Setting up nwchem (7.2.2-1build1) ... 646s Setting up autopkgtest-satdep (0) ... 646s Processing triggers for man-db (2.12.0-3) ... 647s Processing triggers for libc-bin (2.39-0ubuntu2) ... 649s (Reading database ... 53777 files and directories currently installed.) 649s Removing autopkgtest-satdep (0) ... 650s autopkgtest [13:32:03]: test testsuite.sh: [----------------------- 650s ===== TESTING NWCHEM WITH DEFAULT MPI INSTALLATION ===== 650s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 650s 650s 650s Running tests/cosmo_h3co/cosmo_h3co 650s 650s cleaning scratch 650s copying input and verified output files 650s running nwchem (/usr/bin/nwchem) with 1 processors 650s 679s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 679s OK 679s 679s Running tests/dft_he2+/dft_he2+ 679s 679s cleaning scratch 679s copying input and verified output files 679s running nwchem (/usr/bin/nwchem) with 1 processors 679s 727s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 727s OK 727s 727s Running tests/qmmm_grad0/qmmm_grad0 727s 727s cleaning scratch 727s copying input and verified output files 727s running nwchem (/usr/bin/nwchem) with 1 processors 727s 736s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 736s OK 736s 736s Running tests/auh2o/auh2o 736s 736s cleaning scratch 736s copying input and verified output files 736s running nwchem (/usr/bin/nwchem) with 1 processors 736s 741s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 741s OK 741s 741s Running tests/autosym/autosym 741s 741s cleaning scratch 741s copying input and verified output files 741s running nwchem (/usr/bin/nwchem) with 1 processors 741s 783s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 783s OK 783s 783s Running tests/h2mp2/h2mp2 783s 783s cleaning scratch 783s copying input and verified output files 783s running nwchem (/usr/bin/nwchem) with 1 processors 783s 791s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 791s OK 791s 791s Running tests/h2o/h2o 791s 791s cleaning scratch 791s copying input and verified output files 791s running nwchem (/usr/bin/nwchem) with 1 processors 791s 794s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 794s OK 794s 794s Running tests/hess_h2o/hess_h2o 794s 794s cleaning scratch 794s copying input and verified output files 794s running nwchem (/usr/bin/nwchem) with 1 processors 794s 814s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 814s OK 814s 814s Running tests/prop_h2o/prop_h2o 814s 814s cleaning scratch 814s copying input and verified output files 814s running nwchem (/usr/bin/nwchem) with 1 processors 814s 825s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 825s OK 825s 825s Running tests/geom_zmatrix/geom_zmatrix 825s 825s cleaning scratch 825s copying input and verified output files 825s running nwchem (/usr/bin/nwchem) with 1 processors 825s 832s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 832s OK 832s 832s Running tests/rimp2_ne/rimp2_ne 832s 832s cleaning scratch 832s copying input and verified output files 832s running nwchem (/usr/bin/nwchem) with 1 processors 832s 840s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 840s OK 840s 840s Running tests/small_intchk/small_intchk 840s 840s cleaning scratch 840s copying input and verified output files 840s running nwchem (/usr/bin/nwchem) with 1 processors 840s 857s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 857s OK 857s 857s Running tests/tagcheck/tagcheck 857s 857s cleaning scratch 857s copying input and verified output files 857s running nwchem (/usr/bin/nwchem) with 1 processors 857s 864s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 864s OK 864s 864s Running tests/testtab/testtab 864s 864s cleaning scratch 864s copying input and verified output files 864s running nwchem (/usr/bin/nwchem) with 1 processors 864s 867s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 867s OK 867s 867s Running tests/h2o_dk/h2o_dk 867s 867s cleaning scratch 867s copying input and verified output files 867s running nwchem (/usr/bin/nwchem) with 1 processors 867s 877s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 877s OK 877s 877s Running tests/cosmo_h2o/cosmo_h2o 877s 877s cleaning scratch 877s copying input and verified output files 877s running nwchem (/usr/bin/nwchem) with 1 processors 877s 881s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 881s OK 881s 881s Running tests/ch5n_nbo/ch5n_nbo 881s 881s cleaning scratch 881s copying input and verified output files 881s running nwchem (/usr/bin/nwchem) with 1 processors 881s 883s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 883s OK 883s 883s Running tests/h2s_finite/h2s_finite 883s 883s cleaning scratch 883s copying input and verified output files 883s running nwchem (/usr/bin/nwchem) with 1 processors 883s 893s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 893s OK 893s 893s Running tests/pyqa3/pyqa3 893s 893s cleaning scratch 893s copying input and verified output files 893s running nwchem (/usr/bin/nwchem) with 1 processors 893s 904s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 904s OK 904s 904s Running tests/startag/startag 904s 904s cleaning scratch 904s copying input and verified output files 904s running nwchem (/usr/bin/nwchem) with 1 processors 904s 909s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 909s OK 909s 909s Running tests/esp/esp 909s 909s cleaning scratch 909s copying input and verified output files 909s running nwchem (/usr/bin/nwchem) with 1 processors 909s 913s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 913s ESP charges match 913s 913s 913s Running tests/esp_uhf/esp_uhf 913s 913s cleaning scratch 913s copying input and verified output files 913s running nwchem (/usr/bin/nwchem) with 1 processors 913s 921s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 921s ESP charges match 921s 921s 921s Running tests/dft_bsse/dft_bsse 921s 921s cleaning scratch 921s copying input and verified output files 921s running nwchem (/usr/bin/nwchem) with 1 processors 921s 930s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 930s OK 930s 930s Running tests/dplot_dft/dplot_dft 930s 930s cleaning scratch 930s copying input and verified output files 930s running nwchem (/usr/bin/nwchem) with 1 processors 930s 933s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 933s OK 933s 933s Running tests/dft_meta/dft_meta 933s 933s cleaning scratch 933s copying input and verified output files 933s running nwchem (/usr/bin/nwchem) with 1 processors 933s 1019s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1019s OK 1019s 1019s Running tests/dft_mpwb1khf/dft_mpwb1khf 1019s 1019s cleaning scratch 1019s copying input and verified output files 1019s running nwchem (/usr/bin/nwchem) with 1 processors 1019s 1031s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1031s OK 1031s 1031s Running tests/prop_uhf_h2o/prop_uhf_h2o 1031s 1031s cleaning scratch 1031s copying input and verified output files 1031s running nwchem (/usr/bin/nwchem) with 1 processors 1031s 1122s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1122s OK 1122s 1122s Running tests/et_zn_dimer/et_zn_dimer 1122s 1122s cleaning scratch 1122s copying input and verified output files 1122s running nwchem (/usr/bin/nwchem) with 1 processors 1122s 1178s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1178s OK 1178s 1178s Running tests/vectors_rotate/vectors_rotate 1178s 1178s cleaning scratch 1178s copying input and verified output files 1178s running nwchem (/usr/bin/nwchem) with 1 processors 1178s 1186s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1186s OK 1186s 1186s Running tests/sad_ch3hf/sad_ch3hf 1186s 1186s cleaning scratch 1186s copying input and verified output files 1186s running nwchem (/usr/bin/nwchem) with 1 processors 1186s 1237s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1237s OK 1237s 1237s Running tests/band/band 1237s 1237s cleaning scratch 1237s copying input and verified output files 1237s running nwchem (/usr/bin/nwchem) with 1 processors 1237s 1249s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1249s OK 1249s 1249s Running tests/pspw/pspw 1249s 1249s cleaning scratch 1249s copying input and verified output files 1249s running nwchem (/usr/bin/nwchem) with 1 processors 1249s 1273s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1273s OK 1273s 1273s Running tests/pspw_md/pspw_md 1273s 1273s cleaning scratch 1273s copying input and verified output files 1273s running nwchem (/usr/bin/nwchem) with 1 processors 1273s 1298s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1298s OK 1298s 1298s Running tests/pspw_stress/pspw_stress 1298s 1298s cleaning scratch 1298s copying input and verified output files 1298s running nwchem (/usr/bin/nwchem) with 1 processors 1298s 1330s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1330s OK 1330s 1330s Running tests/mcscf_ch2/mcscf_ch2 1330s 1330s cleaning scratch 1330s copying input and verified output files 1330s running nwchem (/usr/bin/nwchem) with 1 processors 1330s 1429s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1429s OK 1429s 1429s Running tests/dft_li2freq/dft_li2freq 1429s 1429s cleaning scratch 1429s copying input and verified output files 1429s running nwchem (/usr/bin/nwchem) with 1 processors 1429s 1532s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1532s OK 1532s 1532s Running tests/n2_ccsd/n2_ccsd 1532s 1532s cleaning scratch 1532s copying input and verified output files 1532s running nwchem (/usr/bin/nwchem) with 1 processors 1532s 1627s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1627s OK 1627s 1627s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 1627s 1627s cleaning scratch 1627s copying input and verified output files 1627s running nwchem (/usr/bin/nwchem) with 1 processors 1627s 1632s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1632s OK 1632s 1632s Running tests/tddft_h2o/tddft_h2o 1632s 1632s cleaning scratch 1632s copying input and verified output files 1632s running nwchem (/usr/bin/nwchem) with 1 processors 1632s 1700s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1700s OK 1700s 1700s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 1700s 1700s cleaning scratch 1700s copying input and verified output files 1700s running nwchem (/usr/bin/nwchem) with 1 processors 1700s 2662s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2662s OK 2662s 2662s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 2662s 2662s cleaning scratch 2662s copying input and verified output files 2662s running nwchem (/usr/bin/nwchem) with 1 processors 2662s 2693s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2693s OK 2693s 2693s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 2693s 2693s cleaning scratch 2693s copying input and verified output files 2693s running nwchem (/usr/bin/nwchem) with 1 processors 2693s 2701s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2701s OK 2701s 2701s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 2701s 2701s cleaning scratch 2701s copying input and verified output files 2701s running nwchem (/usr/bin/nwchem) with 1 processors 2701s 2767s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2767s OK 2767s 2767s Running tests/mp2_scs_n2/mp2_scs_n2 2767s 2767s cleaning scratch 2767s copying input and verified output files 2767s running nwchem (/usr/bin/nwchem) with 1 processors 2767s 2804s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2804s OK 2804s 2804s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 2804s 2804s cleaning scratch 2804s copying input and verified output files 2804s running nwchem (/usr/bin/nwchem) with 1 processors 2804s 2879s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2879s OK 2879s 2879s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 2879s 2879s cleaning scratch 2879s copying input and verified output files 2879s running nwchem (/usr/bin/nwchem) with 1 processors 2879s 2899s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2899s OK 2899s 2899s Running tests/water/water_md 2899s 2899s cleaning scratch 2899s copying input and verified output files 2899s running nwchem (/usr/bin/nwchem) with 1 processors 2899s 2900s verifying nwout ...... skipped 2900s verifying test ....... completed 2900s 2900s Running tests/water/water_pme 2900s 2900s cleaning scratch 2900s copying input and verified output files 2900s running nwchem (/usr/bin/nwchem) with 1 processors 2900s 2900s verifying nwout ...... skipped 2900s verifying test ....... completed 2900s 2900s OK 2900s autopkgtest [14:09:33]: test testsuite.sh: -----------------------] 2901s testsuite.sh PASS 2901s autopkgtest [14:09:34]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 2901s autopkgtest [14:09:34]: test testsuite-openmpi: preparing testbed 2999s autopkgtest [14:11:12]: testbed dpkg architecture: s390x 3006s autopkgtest [14:11:19]: testbed apt version: 2.7.12 3006s autopkgtest [14:11:19]: @@@@@@@@@@@@@@@@@@@@ test bed setup 3009s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 3010s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [53.9 kB] 3010s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3804 kB] 3010s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [495 kB] 3010s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 3010s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [663 kB] 3010s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 3010s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 3010s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 3010s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [3989 kB] 3011s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 3011s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [45.1 kB] 3011s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 3012s Fetched 9186 kB in 3s (3285 kB/s) 3013s Reading package lists... 3022s Reading package lists... 3023s Building dependency tree... 3023s Reading state information... 3023s Calculating upgrade... 3023s The following packages will be upgraded: 3023s debianutils 3023s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3023s Need to get 90.1 kB of archives. 3023s After this operation, 1024 B of additional disk space will be used. 3023s Get:1 http://ftpmaster.internal/ubuntu noble/main s390x debianutils s390x 5.17 [90.1 kB] 3024s Fetched 90.1 kB in 0s (284 kB/s) 3024s (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 ... 52171 files and directories currently installed.) 3024s Preparing to unpack .../debianutils_5.17_s390x.deb ... 3024s Unpacking debianutils (5.17) over (5.16) ... 3024s Setting up debianutils (5.17) ... 3024s Processing triggers for man-db (2.12.0-3) ... 3025s Reading package lists... 3025s Building dependency tree... 3025s Reading state information... 3025s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3026s Unknown architecture, assuming PC-style ttyS0 3026s sh: Attempting to set up Debian/Ubuntu apt sources automatically 3026s sh: Distribution appears to be Ubuntu 3026s Reading package lists... 3027s Building dependency tree... 3027s Reading state information... 3027s eatmydata is already the newest version (131-1). 3027s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3027s Reading package lists... 3027s Building dependency tree... 3027s Reading state information... 3027s dbus is already the newest version (1.14.10-4ubuntu1). 3027s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3027s Reading package lists... 3027s Building dependency tree... 3027s Reading state information... 3027s rng-tools-debian is already the newest version (2.4). 3027s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3027s Reading package lists... 3028s Building dependency tree... 3028s Reading state information... 3028s The following packages will be REMOVED: 3028s cloud-init* python3-configobj* python3-debconf* 3028s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 3028s After this operation, 3252 kB disk space will be freed. 3028s (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 ... 52171 files and directories currently installed.) 3028s Removing cloud-init (24.1.1-0ubuntu1) ... 3028s Removing python3-configobj (5.0.8-3) ... 3028s Removing python3-debconf (1.5.86) ... 3028s Processing triggers for man-db (2.12.0-3) ... 3029s (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 ... 51782 files and directories currently installed.) 3029s Purging configuration files for cloud-init (24.1.1-0ubuntu1) ... 3029s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 3029s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 3029s invoke-rc.d: policy-rc.d denied execution of try-restart. 3029s Reading package lists... 3030s Building dependency tree... 3030s Reading state information... 3030s linux-generic is already the newest version (6.8.0-11.11+1). 3030s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3030s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 3030s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 3030s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 3032s Reading package lists... 3032s Reading package lists... 3032s Building dependency tree... 3032s Reading state information... 3032s Calculating upgrade... 3032s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3032s Reading package lists... 3032s Building dependency tree... 3032s Reading state information... 3032s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3033s autopkgtest [14:11:46]: rebooting testbed after setup commands that affected boot 3075s Reading package lists... 3075s Building dependency tree... 3075s Reading state information... 3075s Starting pkgProblemResolver with broken count: 0 3075s Starting 2 pkgProblemResolver with broken count: 0 3075s Done 3075s The following additional packages will be installed: 3075s libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 libgfortran5 3075s libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 libpciaccess0 3075s libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 3075s mpi-default-bin nwchem-data nwchem-openmpi ocl-icd-libopencl1 openmpi-bin 3075s openmpi-common 3075s Suggested packages: 3075s scalapack-doc opencl-icd gfortran | fortran-compiler 3075s The following NEW packages will be installed: 3075s autopkgtest-satdep libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 3075s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3 3075s libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 libscalapack-openmpi2.2 3075s libxnvctrl0 mpi-default-bin nwchem-data nwchem-openmpi ocl-icd-libopencl1 3075s openmpi-bin openmpi-common 3075s 0 upgraded, 23 newly installed, 0 to remove and 0 not upgraded. 3075s Need to get 32.8 MB/32.8 MB of archives. 3075s After this operation, 158 MB of additional disk space will be used. 3075s Get:1 /tmp/autopkgtest.KBdClA/2-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [760 B] 3076s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libatomic1 s390x 14-20240303-1ubuntu1 [9392 B] 3076s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 3076s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x libevent-pthreads-2.1-7 s390x 2.1.12-stable-9 [7692 B] 3076s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x librdmacm1t64 s390x 50.0-2 [74.1 kB] 3076s Get:6 http://ftpmaster.internal/ubuntu noble/universe s390x libfabric1 s390x 1.17.0-3build1 [566 kB] 3076s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x libgfortran5 s390x 14-20240303-1ubuntu1 [598 kB] 3077s Get:8 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc15 s390x 2.10.0-1 [174 kB] 3077s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 3078s Get:10 http://ftpmaster.internal/ubuntu noble/universe s390x libmunge2 s390x 0.5.15-3ubuntu1 [17.3 kB] 3078s Get:11 http://ftpmaster.internal/ubuntu noble/main s390x libpciaccess0 s390x 0.17-3 [18.5 kB] 3078s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu1 [11.7 kB] 3078s Get:13 http://ftpmaster.internal/ubuntu noble/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1 [39.1 kB] 3078s Get:14 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc-plugins s390x 2.10.0-1 [16.1 kB] 3078s Get:15 http://ftpmaster.internal/ubuntu noble/universe s390x libpmix2 s390x 5.0.1-4 [722 kB] 3078s Get:16 http://ftpmaster.internal/ubuntu noble/universe s390x libopenmpi3 s390x 4.1.6-5ubuntu1 [3024 kB] 3079s Get:17 http://ftpmaster.internal/ubuntu noble/main s390x libpython3.12 s390x 3.12.2-1 [2561 kB] 3079s Get:18 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-common all 4.1.6-5ubuntu1 [178 kB] 3079s Get:19 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-bin s390x 4.1.6-5ubuntu1 [92.5 kB] 3079s Get:20 http://ftpmaster.internal/ubuntu noble/universe s390x mpi-default-bin s390x 1.15 [2338 B] 3079s Get:21 http://ftpmaster.internal/ubuntu noble/universe s390x libscalapack-openmpi2.2 s390x 2.2.1-3 [1945 kB] 3079s Get:22 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-data all 7.2.2-1build1 [6095 kB] 3080s Get:23 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-openmpi s390x 7.2.2-1build1 [13.5 MB] 3081s Fetched 32.8 MB in 5s (6003 kB/s) 3081s Selecting previously unselected package libatomic1:s390x. 3081s (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 ... 51727 files and directories currently installed.) 3081s Preparing to unpack .../00-libatomic1_14-20240303-1ubuntu1_s390x.deb ... 3081s Unpacking libatomic1:s390x (14-20240303-1ubuntu1) ... 3081s Selecting previously unselected package libblas3:s390x. 3081s Preparing to unpack .../01-libblas3_3.12.0-3_s390x.deb ... 3081s Unpacking libblas3:s390x (3.12.0-3) ... 3081s Selecting previously unselected package libevent-pthreads-2.1-7:s390x. 3081s Preparing to unpack .../02-libevent-pthreads-2.1-7_2.1.12-stable-9_s390x.deb ... 3081s Unpacking libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 3081s Selecting previously unselected package librdmacm1t64:s390x. 3081s Preparing to unpack .../03-librdmacm1t64_50.0-2_s390x.deb ... 3081s Unpacking librdmacm1t64:s390x (50.0-2) ... 3081s Selecting previously unselected package libfabric1:s390x. 3081s Preparing to unpack .../04-libfabric1_1.17.0-3build1_s390x.deb ... 3081s Unpacking libfabric1:s390x (1.17.0-3build1) ... 3081s Selecting previously unselected package libgfortran5:s390x. 3081s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_s390x.deb ... 3081s Unpacking libgfortran5:s390x (14-20240303-1ubuntu1) ... 3081s Selecting previously unselected package libhwloc15:s390x. 3081s Preparing to unpack .../06-libhwloc15_2.10.0-1_s390x.deb ... 3081s Unpacking libhwloc15:s390x (2.10.0-1) ... 3081s Selecting previously unselected package liblapack3:s390x. 3081s Preparing to unpack .../07-liblapack3_3.12.0-3_s390x.deb ... 3081s Unpacking liblapack3:s390x (3.12.0-3) ... 3081s Selecting previously unselected package libmunge2:s390x. 3081s Preparing to unpack .../08-libmunge2_0.5.15-3ubuntu1_s390x.deb ... 3081s Unpacking libmunge2:s390x (0.5.15-3ubuntu1) ... 3081s Selecting previously unselected package libpciaccess0:s390x. 3081s Preparing to unpack .../09-libpciaccess0_0.17-3_s390x.deb ... 3081s Unpacking libpciaccess0:s390x (0.17-3) ... 3081s Selecting previously unselected package libxnvctrl0:s390x. 3081s Preparing to unpack .../10-libxnvctrl0_510.47.03-0ubuntu1_s390x.deb ... 3081s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 3081s Selecting previously unselected package ocl-icd-libopencl1:s390x. 3081s Preparing to unpack .../11-ocl-icd-libopencl1_2.3.2-1_s390x.deb ... 3081s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1) ... 3081s Selecting previously unselected package libhwloc-plugins:s390x. 3081s Preparing to unpack .../12-libhwloc-plugins_2.10.0-1_s390x.deb ... 3081s Unpacking libhwloc-plugins:s390x (2.10.0-1) ... 3082s Selecting previously unselected package libpmix2:s390x. 3082s Preparing to unpack .../13-libpmix2_5.0.1-4_s390x.deb ... 3082s Unpacking libpmix2:s390x (5.0.1-4) ... 3082s Selecting previously unselected package libopenmpi3:s390x. 3082s Preparing to unpack .../14-libopenmpi3_4.1.6-5ubuntu1_s390x.deb ... 3082s Unpacking libopenmpi3:s390x (4.1.6-5ubuntu1) ... 3082s Selecting previously unselected package libpython3.12:s390x. 3082s Preparing to unpack .../15-libpython3.12_3.12.2-1_s390x.deb ... 3082s Unpacking libpython3.12:s390x (3.12.2-1) ... 3082s Selecting previously unselected package openmpi-common. 3082s Preparing to unpack .../16-openmpi-common_4.1.6-5ubuntu1_all.deb ... 3082s Unpacking openmpi-common (4.1.6-5ubuntu1) ... 3082s Selecting previously unselected package openmpi-bin. 3082s Preparing to unpack .../17-openmpi-bin_4.1.6-5ubuntu1_s390x.deb ... 3082s Unpacking openmpi-bin (4.1.6-5ubuntu1) ... 3082s Selecting previously unselected package mpi-default-bin. 3082s Preparing to unpack .../18-mpi-default-bin_1.15_s390x.deb ... 3082s Unpacking mpi-default-bin (1.15) ... 3082s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 3082s Preparing to unpack .../19-libscalapack-openmpi2.2_2.2.1-3_s390x.deb ... 3082s Unpacking libscalapack-openmpi2.2:s390x (2.2.1-3) ... 3082s Selecting previously unselected package nwchem-data. 3082s Preparing to unpack .../20-nwchem-data_7.2.2-1build1_all.deb ... 3082s Unpacking nwchem-data (7.2.2-1build1) ... 3082s Selecting previously unselected package nwchem-openmpi. 3082s Preparing to unpack .../21-nwchem-openmpi_7.2.2-1build1_s390x.deb ... 3082s Unpacking nwchem-openmpi (7.2.2-1build1) ... 3082s Selecting previously unselected package autopkgtest-satdep. 3082s Preparing to unpack .../22-2-autopkgtest-satdep.deb ... 3082s Unpacking autopkgtest-satdep (0) ... 3083s Setting up libpciaccess0:s390x (0.17-3) ... 3083s Setting up nwchem-data (7.2.2-1build1) ... 3083s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 3083s Setting up libblas3:s390x (3.12.0-3) ... 3083s 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 3083s Setting up libmunge2:s390x (0.5.15-3ubuntu1) ... 3083s Setting up libhwloc15:s390x (2.10.0-1) ... 3083s Setting up libatomic1:s390x (14-20240303-1ubuntu1) ... 3083s Setting up libgfortran5:s390x (14-20240303-1ubuntu1) ... 3083s Setting up ocl-icd-libopencl1:s390x (2.3.2-1) ... 3083s Setting up openmpi-common (4.1.6-5ubuntu1) ... 3083s Setting up librdmacm1t64:s390x (50.0-2) ... 3083s Setting up libpython3.12:s390x (3.12.2-1) ... 3083s Setting up libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 3083s Setting up libfabric1:s390x (1.17.0-3build1) ... 3083s Setting up liblapack3:s390x (3.12.0-3) ... 3083s 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 3083s Setting up libhwloc-plugins:s390x (2.10.0-1) ... 3083s Setting up libpmix2:s390x (5.0.1-4) ... 3083s Setting up libopenmpi3:s390x (4.1.6-5ubuntu1) ... 3083s Setting up openmpi-bin (4.1.6-5ubuntu1) ... 3083s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 3083s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 3083s Setting up mpi-default-bin (1.15) ... 3083s Setting up libscalapack-openmpi2.2:s390x (2.2.1-3) ... 3083s Setting up nwchem-openmpi (7.2.2-1build1) ... 3083s Setting up autopkgtest-satdep (0) ... 3083s Processing triggers for man-db (2.12.0-3) ... 3083s Processing triggers for libc-bin (2.39-0ubuntu2) ... 3094s (Reading database ... 53708 files and directories currently installed.) 3094s Removing autopkgtest-satdep (0) ... 3338s autopkgtest [14:16:51]: test testsuite-openmpi: [----------------------- 3338s ===== TESTING NWCHEM BUILD FOR openmpi ===== 3338s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 3338s 3338s 3338s Running tests/cosmo_h3co/cosmo_h3co 3338s 3338s cleaning scratch 3338s copying input and verified output files 3338s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3338s 3366s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3366s OK 3366s 3366s Running tests/dft_he2+/dft_he2+ 3366s 3366s cleaning scratch 3366s copying input and verified output files 3366s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3366s 3413s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3413s OK 3413s 3413s Running tests/qmmm_grad0/qmmm_grad0 3413s 3413s cleaning scratch 3413s copying input and verified output files 3413s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3413s 3422s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3422s OK 3422s 3422s Running tests/auh2o/auh2o 3422s 3422s cleaning scratch 3422s copying input and verified output files 3422s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3422s 3428s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3428s OK 3428s 3428s Running tests/autosym/autosym 3428s 3428s cleaning scratch 3428s copying input and verified output files 3428s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3428s 3469s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3469s OK 3469s 3469s Running tests/h2mp2/h2mp2 3469s 3469s cleaning scratch 3469s copying input and verified output files 3469s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3469s 3479s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3479s OK 3479s 3479s Running tests/h2o/h2o 3479s 3479s cleaning scratch 3479s copying input and verified output files 3479s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3479s 3479s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3479s OK 3479s 3479s Running tests/hess_h2o/hess_h2o 3479s 3479s cleaning scratch 3479s copying input and verified output files 3479s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3479s 3499s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3499s OK 3499s 3499s Running tests/prop_h2o/prop_h2o 3499s 3499s cleaning scratch 3499s copying input and verified output files 3499s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3499s 3510s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3510s OK 3510s 3510s Running tests/geom_zmatrix/geom_zmatrix 3510s 3510s cleaning scratch 3510s copying input and verified output files 3510s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3510s 3518s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3518s OK 3518s 3518s Running tests/rimp2_ne/rimp2_ne 3518s 3518s cleaning scratch 3518s copying input and verified output files 3518s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3518s 3525s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3525s OK 3525s 3525s Running tests/small_intchk/small_intchk 3525s 3525s cleaning scratch 3525s copying input and verified output files 3525s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3525s 3542s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3542s OK 3542s 3542s Running tests/tagcheck/tagcheck 3542s 3542s cleaning scratch 3542s copying input and verified output files 3542s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3542s 3548s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3548s OK 3548s 3548s Running tests/testtab/testtab 3548s 3548s cleaning scratch 3548s copying input and verified output files 3548s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3548s 3551s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3551s OK 3551s 3551s Running tests/h2o_dk/h2o_dk 3551s 3551s cleaning scratch 3551s copying input and verified output files 3551s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3551s 3560s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3560s OK 3560s 3560s Running tests/cosmo_h2o/cosmo_h2o 3560s 3560s cleaning scratch 3560s copying input and verified output files 3560s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3560s 3565s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3565s OK 3565s 3565s Running tests/ch5n_nbo/ch5n_nbo 3565s 3565s cleaning scratch 3565s copying input and verified output files 3565s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3565s 3567s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3567s OK 3567s 3567s Running tests/h2s_finite/h2s_finite 3567s 3567s cleaning scratch 3567s copying input and verified output files 3567s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3567s 3576s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3576s OK 3576s 3576s Running tests/pyqa3/pyqa3 3576s 3576s cleaning scratch 3576s copying input and verified output files 3576s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3576s 3588s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3588s OK 3588s 3588s Running tests/startag/startag 3588s 3588s cleaning scratch 3588s copying input and verified output files 3588s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3588s 3592s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3592s OK 3592s 3592s Running tests/esp/esp 3592s 3592s cleaning scratch 3592s copying input and verified output files 3592s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3592s 3596s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3596s ESP charges match 3596s 3596s 3596s Running tests/esp_uhf/esp_uhf 3596s 3596s cleaning scratch 3596s copying input and verified output files 3596s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3596s 3604s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3604s ESP charges match 3604s 3604s 3604s Running tests/dft_bsse/dft_bsse 3604s 3604s cleaning scratch 3604s copying input and verified output files 3604s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3604s 3613s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3613s OK 3613s 3613s Running tests/dplot_dft/dplot_dft 3613s 3613s cleaning scratch 3613s copying input and verified output files 3613s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3613s 3615s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3615s OK 3615s 3615s Running tests/dft_meta/dft_meta 3615s 3615s cleaning scratch 3615s copying input and verified output files 3615s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3615s 3701s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3701s OK 3701s 3701s Running tests/dft_mpwb1khf/dft_mpwb1khf 3701s 3701s cleaning scratch 3701s copying input and verified output files 3701s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3701s 3713s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3713s OK 3713s 3713s Running tests/prop_uhf_h2o/prop_uhf_h2o 3713s 3713s cleaning scratch 3713s copying input and verified output files 3713s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3713s 3802s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3802s OK 3802s 3802s Running tests/et_zn_dimer/et_zn_dimer 3802s 3802s cleaning scratch 3802s copying input and verified output files 3802s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3802s 3859s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3859s OK 3859s 3859s Running tests/vectors_rotate/vectors_rotate 3859s 3859s cleaning scratch 3859s copying input and verified output files 3859s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3859s 3866s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3866s OK 3866s 3866s Running tests/sad_ch3hf/sad_ch3hf 3866s 3866s cleaning scratch 3866s copying input and verified output files 3866s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3866s 3916s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3916s OK 3916s 3916s Running tests/band/band 3916s 3916s cleaning scratch 3916s copying input and verified output files 3916s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3916s 3928s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3928s OK 3928s 3928s Running tests/pspw/pspw 3928s 3928s cleaning scratch 3928s copying input and verified output files 3928s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3928s 3951s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3951s OK 3951s 3951s Running tests/pspw_md/pspw_md 3951s 3951s cleaning scratch 3951s copying input and verified output files 3951s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3951s 3976s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3976s OK 3976s 3976s Running tests/pspw_stress/pspw_stress 3976s 3976s cleaning scratch 3976s copying input and verified output files 3976s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3976s 4009s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 4009s OK 4009s 4009s Running tests/mcscf_ch2/mcscf_ch2 4009s 4009s cleaning scratch 4009s copying input and verified output files 4009s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 4009s 4107s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 4107s OK 4107s 4107s Running tests/dft_li2freq/dft_li2freq 4107s 4107s cleaning scratch 4107s copying input and verified output files 4107s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 4107s 4211s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 4211s OK 4211s 4211s Running tests/n2_ccsd/n2_ccsd 4211s 4211s cleaning scratch 4211s copying input and verified output files 4211s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 4211s 4306s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 4306s OK 4306s 4306s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 4306s 4306s cleaning scratch 4306s copying input and verified output files 4306s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 4306s 4312s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 4312s OK 4312s 4312s Running tests/tddft_h2o/tddft_h2o 4312s 4312s cleaning scratch 4312s copying input and verified output files 4312s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 4312s 4379s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 4379s OK 4379s 4379s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 4379s 4379s cleaning scratch 4379s copying input and verified output files 4379s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 4379s 5325s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5325s OK 5325s 5325s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 5325s 5325s cleaning scratch 5325s copying input and verified output files 5325s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5325s 5353s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5353s OK 5353s 5353s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 5353s 5353s cleaning scratch 5353s copying input and verified output files 5353s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5353s 5361s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5361s OK 5361s 5361s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 5361s 5361s cleaning scratch 5361s copying input and verified output files 5361s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5361s 5426s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5426s OK 5426s 5426s Running tests/mp2_scs_n2/mp2_scs_n2 5426s 5426s cleaning scratch 5426s copying input and verified output files 5426s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5426s 5461s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5461s OK 5461s 5461s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 5461s 5461s cleaning scratch 5461s copying input and verified output files 5461s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5461s 5534s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5534s OK 5534s 5534s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 5534s 5534s cleaning scratch 5534s copying input and verified output files 5534s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5534s 5554s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 5554s OK 5554s 5554s Running tests/water/water_md 5554s 5554s cleaning scratch 5554s copying input and verified output files 5554s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5554s 5554s verifying nwout ...... skipped 5554s verifying test ....... completed 5554s 5554s Running tests/water/water_pme 5554s 5554s cleaning scratch 5554s copying input and verified output files 5554s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 5554s 5554s verifying nwout ...... skipped 5554s verifying test ....... completed 5554s 5554s OK 5555s autopkgtest [14:53:48]: test testsuite-openmpi: -----------------------] 5555s autopkgtest [14:53:48]: test testsuite-openmpi: - - - - - - - - - - results - - - - - - - - - - 5555s testsuite-openmpi PASS 5556s autopkgtest [14:53:49]: test testsuite-mpich: preparing testbed 5689s autopkgtest [14:56:02]: testbed dpkg architecture: s390x 5689s autopkgtest [14:56:02]: testbed apt version: 2.7.12 5689s autopkgtest [14:56:02]: @@@@@@@@@@@@@@@@@@@@ test bed setup 5690s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 5690s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [53.9 kB] 5691s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [6540 B] 5691s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3775 kB] 5693s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [495 kB] 5694s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main s390x Packages [662 kB] 5694s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main s390x c-n-f Metadata [3032 B] 5694s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x Packages [1372 B] 5694s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted s390x c-n-f Metadata [116 B] 5694s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x Packages [3985 kB] 5697s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe s390x c-n-f Metadata [7292 B] 5697s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x Packages [45.1 kB] 5697s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse s390x c-n-f Metadata [116 B] 5698s Fetched 9151 kB in 8s (1163 kB/s) 5699s Reading package lists... 5701s Reading package lists... 5701s Building dependency tree... 5701s Reading state information... 5702s Calculating upgrade... 5702s The following packages will be upgraded: 5702s debianutils 5702s 1 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5702s Need to get 90.1 kB of archives. 5702s After this operation, 1024 B of additional disk space will be used. 5702s Get:1 http://ftpmaster.internal/ubuntu noble/main s390x debianutils s390x 5.17 [90.1 kB] 5702s Fetched 90.1 kB in 0s (279 kB/s) 5702s (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 ... 52171 files and directories currently installed.) 5702s Preparing to unpack .../debianutils_5.17_s390x.deb ... 5702s Unpacking debianutils (5.17) over (5.16) ... 5702s Setting up debianutils (5.17) ... 5702s Processing triggers for man-db (2.12.0-3) ... 5705s Reading package lists...Unknown architecture, assuming PC-style ttyS0 5705s 5705s Building dependency tree... 5705s Reading state information... 5705s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5705s Reading package lists... 5705s Building dependency tree...sh: Attempting to set up Debian/Ubuntu apt sources automatically 5705s sh: Distribution appears to be Ubuntu 5705s 5705s Reading state information... 5705s eatmydata is already the newest version (131-1). 5705s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5705s Reading package lists... 5705s Building dependency tree... 5705s Reading state information... 5706s dbus is already the newest version (1.14.10-4ubuntu1). 5706s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5706s Reading package lists... 5706s Building dependency tree... 5706s Reading state information... 5706s rng-tools-debian is already the newest version (2.4). 5706s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5706s Reading package lists... 5706s Building dependency tree... 5706s Reading state information... 5706s The following packages will be REMOVED: 5706s cloud-init* python3-configobj* python3-debconf* 5707s 0 upgraded, 0 newly installed, 3 to remove and 0 not upgraded. 5707s After this operation, 3252 kB disk space will be freed. 5707s (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 ... 52171 files and directories currently installed.) 5707s Removing cloud-init (24.1.1-0ubuntu1) ... 5707s Removing python3-configobj (5.0.8-3) ... 5707s Removing python3-debconf (1.5.86) ... 5708s Processing triggers for man-db (2.12.0-3) ... 5708s (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 ... 51782 files and directories currently installed.) 5708s Purging configuration files for cloud-init (24.1.1-0ubuntu1) ... 5708s dpkg: warning: while removing cloud-init, directory '/etc/cloud/cloud.cfg.d' not empty so not removed 5708s Processing triggers for rsyslog (8.2312.0-3ubuntu3) ... 5708s invoke-rc.d: policy-rc.d denied execution of try-restart. 5708s Reading package lists... 5708s Building dependency tree... 5708s Reading state information... 5708s linux-generic is already the newest version (6.8.0-11.11+1). 5708s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5709s Hit:1 http://ftpmaster.internal/ubuntu noble InRelease 5709s Hit:2 http://ftpmaster.internal/ubuntu noble-updates InRelease 5709s Hit:3 http://ftpmaster.internal/ubuntu noble-security InRelease 5711s Reading package lists... 5711s Reading package lists... 5711s Building dependency tree... 5711s Reading state information... 5711s Calculating upgrade... 5711s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5711s Reading package lists... 5711s Building dependency tree... 5711s Reading state information... 5711s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 5712s autopkgtest [14:56:25]: rebooting testbed after setup commands that affected boot 5744s Reading package lists... 5744s Building dependency tree... 5744s Reading state information... 5744s Starting pkgProblemResolver with broken count: 0 5744s Starting 2 pkgProblemResolver with broken count: 0 5744s Done 5746s The following additional packages will be installed: 5746s hwloc-nox libatomic1 libblas3 libevent-pthreads-2.1-7 libfabric1 5746s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmpich12 libmunge2 5746s libopenmpi3 libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 5746s libscalapack-mpich2.2 libslurm40 libxnvctrl0 mpi-default-bin mpich 5746s nwchem-data nwchem-mpich ocl-icd-libopencl1 openmpi-bin openmpi-common 5746s Suggested packages: 5746s scalapack-doc mpich-doc opencl-icd gfortran | fortran-compiler 5746s Recommended packages: 5746s libmpich-dev 5746s The following NEW packages will be installed: 5746s autopkgtest-satdep hwloc-nox libatomic1 libblas3 libevent-pthreads-2.1-7 5746s libfabric1 libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmpich12 5746s libmunge2 libopenmpi3 libpciaccess0 libpmix2 libpython3.12 librdmacm1t64 5746s libscalapack-mpich2.2 libslurm40 libxnvctrl0 mpi-default-bin mpich 5746s nwchem-data nwchem-mpich ocl-icd-libopencl1 openmpi-bin openmpi-common 5746s 0 upgraded, 27 newly installed, 0 to remove and 0 not upgraded. 5746s Need to get 35.5 MB/35.5 MB of archives. 5746s After this operation, 167 MB of additional disk space will be used. 5746s Get:1 /tmp/autopkgtest.KBdClA/3-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [760 B] 5746s Get:2 http://ftpmaster.internal/ubuntu noble/main s390x libatomic1 s390x 14-20240303-1ubuntu1 [9392 B] 5746s Get:3 http://ftpmaster.internal/ubuntu noble/main s390x libblas3 s390x 3.12.0-3 [245 kB] 5746s Get:4 http://ftpmaster.internal/ubuntu noble/main s390x libevent-pthreads-2.1-7 s390x 2.1.12-stable-9 [7692 B] 5746s Get:5 http://ftpmaster.internal/ubuntu noble/main s390x librdmacm1t64 s390x 50.0-2 [74.1 kB] 5746s Get:6 http://ftpmaster.internal/ubuntu noble/universe s390x libfabric1 s390x 1.17.0-3build1 [566 kB] 5746s Get:7 http://ftpmaster.internal/ubuntu noble/main s390x libgfortran5 s390x 14-20240303-1ubuntu1 [598 kB] 5746s Get:8 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc15 s390x 2.10.0-1 [174 kB] 5746s Get:9 http://ftpmaster.internal/ubuntu noble/main s390x liblapack3 s390x 3.12.0-3 [2979 kB] 5747s Get:10 http://ftpmaster.internal/ubuntu noble/universe s390x libmunge2 s390x 0.5.15-3ubuntu1 [17.3 kB] 5747s Get:11 http://ftpmaster.internal/ubuntu noble/main s390x libpciaccess0 s390x 0.17-3 [18.5 kB] 5747s Get:12 http://ftpmaster.internal/ubuntu noble/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu1 [11.7 kB] 5747s Get:13 http://ftpmaster.internal/ubuntu noble/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1 [39.1 kB] 5747s Get:14 http://ftpmaster.internal/ubuntu noble/universe s390x libhwloc-plugins s390x 2.10.0-1 [16.1 kB] 5747s Get:15 http://ftpmaster.internal/ubuntu noble/universe s390x libpmix2 s390x 5.0.1-4 [722 kB] 5747s Get:16 http://ftpmaster.internal/ubuntu noble/universe s390x libopenmpi3 s390x 4.1.6-5ubuntu1 [3024 kB] 5748s Get:17 http://ftpmaster.internal/ubuntu noble/main s390x libpython3.12 s390x 3.12.2-1 [2561 kB] 5748s Get:18 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-common all 4.1.6-5ubuntu1 [178 kB] 5748s Get:19 http://ftpmaster.internal/ubuntu noble/universe s390x openmpi-bin s390x 4.1.6-5ubuntu1 [92.5 kB] 5748s Get:20 http://ftpmaster.internal/ubuntu noble/universe s390x mpi-default-bin s390x 1.15 [2338 B] 5748s Get:21 http://ftpmaster.internal/ubuntu noble/universe s390x libmpich12 s390x 4.1.2-3 [1629 kB] 5748s Get:22 http://ftpmaster.internal/ubuntu noble/universe s390x libscalapack-mpich2.2 s390x 2.2.1-3 [1947 kB] 5749s Get:23 http://ftpmaster.internal/ubuntu noble/universe s390x libslurm40 s390x 23.11.3-2ubuntu2 [594 kB] 5749s Get:24 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-data all 7.2.2-1build1 [6095 kB] 5749s Get:25 http://ftpmaster.internal/ubuntu noble/universe s390x hwloc-nox s390x 2.10.0-1 [213 kB] 5749s Get:26 http://ftpmaster.internal/ubuntu noble/universe s390x mpich s390x 4.1.2-3 [207 kB] 5749s Get:27 http://ftpmaster.internal/ubuntu noble/universe s390x nwchem-mpich s390x 7.2.2-1build1 [13.5 MB] 5751s Fetched 35.5 MB in 6s (6224 kB/s) 5751s Selecting previously unselected package libatomic1:s390x. 5751s (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 ... 51727 files and directories currently installed.) 5751s Preparing to unpack .../00-libatomic1_14-20240303-1ubuntu1_s390x.deb ... 5751s Unpacking libatomic1:s390x (14-20240303-1ubuntu1) ... 5751s Selecting previously unselected package libblas3:s390x. 5751s Preparing to unpack .../01-libblas3_3.12.0-3_s390x.deb ... 5751s Unpacking libblas3:s390x (3.12.0-3) ... 5751s Selecting previously unselected package libevent-pthreads-2.1-7:s390x. 5751s Preparing to unpack .../02-libevent-pthreads-2.1-7_2.1.12-stable-9_s390x.deb ... 5751s Unpacking libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 5751s Selecting previously unselected package librdmacm1t64:s390x. 5751s Preparing to unpack .../03-librdmacm1t64_50.0-2_s390x.deb ... 5751s Unpacking librdmacm1t64:s390x (50.0-2) ... 5751s Selecting previously unselected package libfabric1:s390x. 5751s Preparing to unpack .../04-libfabric1_1.17.0-3build1_s390x.deb ... 5751s Unpacking libfabric1:s390x (1.17.0-3build1) ... 5751s Selecting previously unselected package libgfortran5:s390x. 5751s Preparing to unpack .../05-libgfortran5_14-20240303-1ubuntu1_s390x.deb ... 5751s Unpacking libgfortran5:s390x (14-20240303-1ubuntu1) ... 5751s Selecting previously unselected package libhwloc15:s390x. 5751s Preparing to unpack .../06-libhwloc15_2.10.0-1_s390x.deb ... 5751s Unpacking libhwloc15:s390x (2.10.0-1) ... 5751s Selecting previously unselected package liblapack3:s390x. 5751s Preparing to unpack .../07-liblapack3_3.12.0-3_s390x.deb ... 5751s Unpacking liblapack3:s390x (3.12.0-3) ... 5751s Selecting previously unselected package libmunge2:s390x. 5751s Preparing to unpack .../08-libmunge2_0.5.15-3ubuntu1_s390x.deb ... 5751s Unpacking libmunge2:s390x (0.5.15-3ubuntu1) ... 5751s Selecting previously unselected package libpciaccess0:s390x. 5751s Preparing to unpack .../09-libpciaccess0_0.17-3_s390x.deb ... 5751s Unpacking libpciaccess0:s390x (0.17-3) ... 5751s Selecting previously unselected package libxnvctrl0:s390x. 5751s Preparing to unpack .../10-libxnvctrl0_510.47.03-0ubuntu1_s390x.deb ... 5751s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 5751s Selecting previously unselected package ocl-icd-libopencl1:s390x. 5751s Preparing to unpack .../11-ocl-icd-libopencl1_2.3.2-1_s390x.deb ... 5751s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1) ... 5751s Selecting previously unselected package libhwloc-plugins:s390x. 5751s Preparing to unpack .../12-libhwloc-plugins_2.10.0-1_s390x.deb ... 5751s Unpacking libhwloc-plugins:s390x (2.10.0-1) ... 5751s Selecting previously unselected package libpmix2:s390x. 5751s Preparing to unpack .../13-libpmix2_5.0.1-4_s390x.deb ... 5751s Unpacking libpmix2:s390x (5.0.1-4) ... 5751s Selecting previously unselected package libopenmpi3:s390x. 5751s Preparing to unpack .../14-libopenmpi3_4.1.6-5ubuntu1_s390x.deb ... 5751s Unpacking libopenmpi3:s390x (4.1.6-5ubuntu1) ... 5751s Selecting previously unselected package libpython3.12:s390x. 5751s Preparing to unpack .../15-libpython3.12_3.12.2-1_s390x.deb ... 5751s Unpacking libpython3.12:s390x (3.12.2-1) ... 5751s Selecting previously unselected package openmpi-common. 5751s Preparing to unpack .../16-openmpi-common_4.1.6-5ubuntu1_all.deb ... 5751s Unpacking openmpi-common (4.1.6-5ubuntu1) ... 5751s Selecting previously unselected package openmpi-bin. 5751s Preparing to unpack .../17-openmpi-bin_4.1.6-5ubuntu1_s390x.deb ... 5751s Unpacking openmpi-bin (4.1.6-5ubuntu1) ... 5751s Selecting previously unselected package mpi-default-bin. 5751s Preparing to unpack .../18-mpi-default-bin_1.15_s390x.deb ... 5751s Unpacking mpi-default-bin (1.15) ... 5751s Selecting previously unselected package libmpich12:s390x. 5751s Preparing to unpack .../19-libmpich12_4.1.2-3_s390x.deb ... 5751s Unpacking libmpich12:s390x (4.1.2-3) ... 5751s Selecting previously unselected package libscalapack-mpich2.2:s390x. 5751s Preparing to unpack .../20-libscalapack-mpich2.2_2.2.1-3_s390x.deb ... 5751s Unpacking libscalapack-mpich2.2:s390x (2.2.1-3) ... 5751s Selecting previously unselected package libslurm40. 5751s Preparing to unpack .../21-libslurm40_23.11.3-2ubuntu2_s390x.deb ... 5751s Unpacking libslurm40 (23.11.3-2ubuntu2) ... 5751s Selecting previously unselected package nwchem-data. 5751s Preparing to unpack .../22-nwchem-data_7.2.2-1build1_all.deb ... 5751s Unpacking nwchem-data (7.2.2-1build1) ... 5752s Selecting previously unselected package hwloc-nox. 5752s Preparing to unpack .../23-hwloc-nox_2.10.0-1_s390x.deb ... 5752s Unpacking hwloc-nox (2.10.0-1) ... 5752s Selecting previously unselected package mpich. 5752s Preparing to unpack .../24-mpich_4.1.2-3_s390x.deb ... 5752s Unpacking mpich (4.1.2-3) ... 5752s Selecting previously unselected package nwchem-mpich. 5752s Preparing to unpack .../25-nwchem-mpich_7.2.2-1build1_s390x.deb ... 5752s Unpacking nwchem-mpich (7.2.2-1build1) ... 5752s Selecting previously unselected package autopkgtest-satdep. 5752s Preparing to unpack .../26-3-autopkgtest-satdep.deb ... 5752s Unpacking autopkgtest-satdep (0) ... 5752s Setting up libpciaccess0:s390x (0.17-3) ... 5752s Setting up nwchem-data (7.2.2-1build1) ... 5752s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu1) ... 5752s Setting up libslurm40 (23.11.3-2ubuntu2) ... 5752s Setting up libblas3:s390x (3.12.0-3) ... 5752s 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 5752s Setting up libmunge2:s390x (0.5.15-3ubuntu1) ... 5752s Setting up libhwloc15:s390x (2.10.0-1) ... 5752s Setting up libatomic1:s390x (14-20240303-1ubuntu1) ... 5752s Setting up libgfortran5:s390x (14-20240303-1ubuntu1) ... 5752s Setting up libmpich12:s390x (4.1.2-3) ... 5752s Setting up ocl-icd-libopencl1:s390x (2.3.2-1) ... 5752s Setting up openmpi-common (4.1.6-5ubuntu1) ... 5752s Setting up librdmacm1t64:s390x (50.0-2) ... 5752s Setting up libpython3.12:s390x (3.12.2-1) ... 5752s Setting up libevent-pthreads-2.1-7:s390x (2.1.12-stable-9) ... 5752s Setting up libfabric1:s390x (1.17.0-3build1) ... 5752s Setting up liblapack3:s390x (3.12.0-3) ... 5752s 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 5752s Setting up hwloc-nox (2.10.0-1) ... 5752s Setting up libhwloc-plugins:s390x (2.10.0-1) ... 5752s Setting up libpmix2:s390x (5.0.1-4) ... 5752s Setting up mpich (4.1.2-3) ... 5752s update-alternatives: using /usr/bin/mpicc.mpich to provide /usr/bin/mpicc (mpi) in auto mode 5752s update-alternatives: using /usr/bin/mpirun.mpich to provide /usr/bin/mpirun (mpirun) in auto mode 5752s Setting up libopenmpi3:s390x (4.1.6-5ubuntu1) ... 5752s Setting up openmpi-bin (4.1.6-5ubuntu1) ... 5752s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 5752s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 5752s Setting up mpi-default-bin (1.15) ... 5752s Setting up libscalapack-mpich2.2:s390x (2.2.1-3) ... 5752s Setting up nwchem-mpich (7.2.2-1build1) ... 5752s Setting up autopkgtest-satdep (0) ... 5752s Processing triggers for man-db (2.12.0-3) ... 5752s Processing triggers for libc-bin (2.39-0ubuntu2) ... 5755s (Reading database ... 53778 files and directories currently installed.) 5755s Removing autopkgtest-satdep (0) ... 5984s autopkgtest [15:00:57]: test testsuite-mpich: [----------------------- 5984s ===== TESTING NWCHEM BUILD FOR mpich ===== 5984s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 5984s 5984s 5984s Running tests/cosmo_h3co/cosmo_h3co 5984s 5984s cleaning scratch 5984s copying input and verified output files 5984s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5984s 5985s NWChem execution failed 5985s -lineq- algorithm = 0 5985s -bem- low level = 2 5985s -bem- from -octahedral- 5985s gaussian surface charge width = 4.50000 5985s degree of switching = 1.00000 5985s switching function tolerance = 0.00010 5985s atomic radii = 5985s -------------- 5985s 1 8.000 1.720 5985s 2 6.000 2.000 5985s 3 1.000 1.300 5985s 4 1.000 1.300 5985s 5 1.000 1.300 5985s ...... end of -cosmo- initialization ...... 5985s 5985s 5985s NWChem SCF Module 5985s ----------------- 5985s 5985s 5985s 5985s ao basis = "ao basis" 5985s functions = 36 5985s atoms = 5 5985s closed shells = 9 5985s open shells = 0 5985s charge = -1.00 5985s wavefunction = RHF 5985s input vectors = atomic 5985s output vectors = ./h3co_dat.movecs 5985s use symmetry = T 5985s symmetry adapt = T 5985s 5985s 5985s Summary of "ao basis" -> "ao basis" (cartesian) 5985s ------------------------------------------------------------------------------ 5985s Tag Description Shells Functions and Types 5985s ---------------- ------------------------------ ------ --------------------- 5985s o 6-31g* 6 15 3s2p1d 5985s c 6-31g* 6 15 3s2p1d 5985s h 6-31g* 2 2 2s 5985s 5985s 5985s Symmetry analysis of basis 5985s -------------------------- 5985s 5985s a1 16 5985s a2 0 5985s e 20 5985s 5985s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5985s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa11205dc] 5985s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa112933a] 5985s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa10805b2] 5985s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa1082d78] 5985s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa0f18bda] 5985s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa083b301e] 5985s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa083b7468] 5985s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0834a4f4] 5985s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0834ac34] 5985s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa082d15dc] 5985s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa05efd200] 5985s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa05ee0a38] 5985s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa05c6d6ce] 5985s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa05c6a4fe] 5985s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa05c23232] 5985s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa0573c456] 5985s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa0573e0b8] 5985s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa05878dc4] 5985s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa0573eefe] 5985s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa0572a85c] 5985s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0571f982] 5985s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0571ff32] 5985s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9fe2baac] 5985s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9fe2bbae] 5985s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0571db10] 5985s internal ABORT - process 0 5985s 5985s Running tests/dft_he2+/dft_he2+ 5985s 5985s cleaning scratch 5985s copying input and verified output files 5985s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5985s 5986s NWChem execution failed 5986s he (Helium) 5986s ----------- 5986s Exponent Coefficients 5986s -------------- --------------------------------------------------------- 5986s 1 S 5.40000000E+01 1.000000 5986s 5986s 2 S 9.00000000E+00 1.000000 5986s 5986s 3 S 3.60000000E-01 1.000000 5986s 5986s 4 S 1.80000000E+00 1.000000 5986s 5986s 5 P 1.80000000E+00 1.000000 5986s 5986s 6 D 1.80000000E+00 1.000000 5986s 5986s 5986s 5986s Summary of "cd basis" -> "" (cartesian) 5986s ------------------------------------------------------------------------------ 5986s Tag Description Shells Functions and Types 5986s ---------------- ------------------------------ ------ --------------------- 5986s he DGauss A2 DFT Coulomb Fitting 6 13 4s1p1d 5986s 5986s 5986s 5986s NWChem DFT Module 5986s ----------------- 5986s 5986s 5986s he2+ hcth functional 5986s 5986s 5986s 5986s 5986s Summary of "ao basis" -> "ao basis" (cartesian) 5986s ------------------------------------------------------------------------------ 5986s Tag Description Shells Functions and Types 5986s ---------------- ------------------------------ ------ --------------------- 5986s he modified:DZVP (DFT Orbital) 3 5 2s1p 5986s 5986s 5986s Symmetry analysis of basis 5986s -------------------------- 5986s 5986s a1 4 5986s a2 1 5986s b1 1 5986s b2 4 5986s 5986s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8fd205dc] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8fd2933a] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8fc805b2] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8fc82d78] 5986s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8fb18bda] 5986s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1ec3301e] 5986s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1ec37468] 5986s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1ebca4f4] 5986s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1ebcac34] 5986s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1eb515dc] 5986s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1c77d200] 5986s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1c760a38] 5986s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1c4ed6ce] 5986s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1c21b4ca] 5986s /usr/bin/nwchem.mpich(+0x211068) [0x2aa1c191068] 5986s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa1bfbc4b4] 5986s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1bfbe0b8] 5986s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa1bfaa766] 5986s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1bf9f982] 5986s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1bf9ff32] 5986s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8ea2baac] 5986s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8ea2bbae] 5986s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1bf9db10] 5986s internal ABORT - process 0 5986s 5986s Running tests/qmmm_grad0/qmmm_grad0 5986s 5986s cleaning scratch 5986s copying input and verified output files 5986s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5986s 5986s NWChem execution failed 5986s hardfail = no 5986s 5986s 5986s Directory information 5986s --------------------- 5986s 5986s 0 permanent = . 5986s 0 scratch = . 5986s 5986s 5986s 5986s 5986s NWChem Input Module 5986s ------------------- 5986s 5986s 5986s QM/MM Ala-Ser-Ala: Ser sidechain in QM 5986s -------------------------------------- 5986s library name resolved from: environment 5986s library file name is: 5986s 5986s 5986s 5986s Summary of "ao basis" -> "" (cartesian) 5986s ------------------------------------------------------------------------------ 5986s Tag Description Shells Functions and Types 5986s ---------------- ------------------------------ ------ --------------------- 5986s * 6-31G* on all atoms 5986s 5986s 5986s in qmmm_input: 5986s out of qmmm_input: 5986s **************************************************** 5986s * NWChem QM/MM Interface Module * 5986s * * 5986s * Developed Marat Valiev 2004 * 5986s **************************************************** 5986s QM/MM Interface Parameters 5986s -------------------------- 5986s operation task:operation gradient 5986s reference energy qmmm:uqmatm -114.770000 5986s bqzone radius qmmm:bqzone 9.000000 5986s excluded bq's qmmm:bq_exclude all 5986s link atom type qmmm:linkatm hydrogens 5986s optimization method qmmm:optimization bfgs 5986s ecp on link atoms qmmm:link_ecp auto 5986s interface api qmmm:interface qm 5986s ------------------------------------------------------ 5986s 5986s 5986s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa4a205dc] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa4a2933a] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa49805b2] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa4982d78] 5986s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa4818bda] 5986s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3f2b301e] 5986s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3f2b7468] 5986s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3f24a4f4] 5986s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3f24ac34] 5986s /usr/bin/nwchem.mpich(+0x2bf27c8) [0x2aa3f1f27c8] 5986s /usr/bin/nwchem.mpich(+0x11eeb98) [0x2aa3d7eeb98] 5986s /usr/bin/nwchem.mpich(+0x11f3704) [0x2aa3d7f3704] 5986s /usr/bin/nwchem.mpich(+0xb33604) [0x2aa3d133604] 5986s /usr/bin/nwchem.mpich(+0x12ee69a) [0x2aa3d8ee69a] 5986s /usr/bin/nwchem.mpich(+0x12e677e) [0x2aa3d8e677e] 5986s /usr/bin/nwchem.mpich(+0x29ab8) [0x2aa3c629ab8] 5986s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3c61f982] 5986s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3c61ff32] 5986s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa372baac] 5986s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa372bbae] 5986s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3c61db10] 5986s internal ABORT - process 0 5986s 5986s Running tests/auh2o/auh2o 5986s 5986s cleaning scratch 5986s copying input and verified output files 5986s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5986s 5986s NWChem execution failed 5986s 3 U-p Both 2.00 5.987975 126.581459 5986s 5986s 4 U-d Both 0.00 219.266616 3.000000 5986s 4 U-d Both 1.00 122.729779 55.679315 5986s 4 U-d Both 2.00 63.106337 449.198734 5986s 4 U-d Both 2.00 18.368452 215.026909 5986s 4 U-d Both 2.00 4.497284 64.084100 5986s 5986s 5 U-f Both 0.00 108.550604 4.000000 5986s 5 U-f Both 1.00 56.479553 51.806534 5986s 5 U-f Both 2.00 29.206916 231.218311 5986s 5 U-f Both 2.00 9.544054 119.004739 5986s 5 U-f Both 2.00 2.896512 15.342419 5986s 5986s NWChem SCF Module 5986s ----------------- 5986s 5986s 5986s Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry 5986s 5986s 5986s 5986s ao basis = "ao basis" 5986s functions = 48 5986s atoms = 7 5986s closed shells = 19 5986s open shells = 0 5986s charge = 1.00 5986s wavefunction = RHF 5986s input vectors = atomic 5986s output vectors = ./Au+(H2O)2.movecs 5986s use symmetry = T 5986s symmetry adapt = T 5986s 5986s 5986s Summary of "ao basis" -> "ao basis" (spherical) 5986s ------------------------------------------------------------------------------ 5986s Tag Description Shells Functions and Types 5986s ---------------- ------------------------------ ------ --------------------- 5986s Au LANL2DZ ECP 8 22 3s3p2d 5986s H 6-31g 2 2 2s 5986s O 6-31g 5 9 3s2p 5986s 5986s 5986s Symmetry analysis of basis 5986s -------------------------- 5986s 5986s a 25 5986s b 23 5986s 5986s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff88a205dc] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff88a2933a] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff889805b2] 5986s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff88982d78] 5986s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff88818bda] 5986s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa4053301e] 5986s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa40537468] 5986s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa404ca4f4] 5986s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa404cac34] 5986s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa404515dc] 5986s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3e07d200] 5986s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3e060a38] 5986s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3dded6ce] 5986s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3ddea4fe] 5986s /usr/bin/nwchem.mpich(+0xe37a4) [0x2aa3d9637a4] 5986s /usr/bin/nwchem.mpich(+0x3b08a) [0x2aa3d8bb08a] 5986s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3d8bbae8] 5986s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3d8aa720] 5986s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3d89f982] 5986s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3d89ff32] 5986s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8772baac] 5986s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8772bbae] 5986s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3d89db10] 5986s internal ABORT - process 0 5986s 5986s Running tests/autosym/autosym 5986s 5986s cleaning scratch 5986s copying input and verified output files 5986s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5986s 5987s NWChem execution failed 5987s 2 S 2.22289900E-01 0.700115 5987s 5987s 3 P 2.94124940E+00 0.155916 5987s 3 P 6.83483100E-01 0.607684 5987s 3 P 2.22289900E-01 0.391957 5987s 5987s h (Hydrogen) 5987s ------------ 5987s Exponent Coefficients 5987s -------------- --------------------------------------------------------- 5987s 1 S 3.42525091E+00 0.154329 5987s 1 S 6.23913730E-01 0.535328 5987s 1 S 1.68855400E-01 0.444635 5987s 5987s 5987s 5987s Summary of "ao basis" -> "ao basis" (spherical) 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s c sto-3g 3 5 2s1p 5987s h sto-3g 1 1 1s 5987s 5987s 5987s NWChem SCF Module 5987s ----------------- 5987s 5987s 5987s 5987s ao basis = "ao basis" 5987s functions = 9 5987s atoms = 5 5987s closed shells = 5 5987s open shells = 0 5987s charge = 0.00 5987s wavefunction = RHF 5987s input vectors = atomic 5987s output vectors = ./autosym.movecs 5987s use symmetry = F 5987s symmetry adapt = F 5987s 5987s 5987s Summary of "ao basis" -> "ao basis" (spherical) 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s c sto-3g 3 5 2s1p 5987s h sto-3g 1 1 1s 5987s 5987s 5987s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa57205dc] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa572933a] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa56805b2] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa5682d78] 5987s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa5518bda] 5987s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa407b301e] 5987s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa407b7468] 5987s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa4074a4f4] 5987s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa4074ac34] 5987s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa406d15dc] 5987s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3e2fd200] 5987s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3e2e0a38] 5987s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3e06d6ce] 5987s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3e06a4fe] 5987s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa3db39ea2] 5987s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3db3bae8] 5987s /usr/bin/nwchem.mpich(+0x6306cc) [0x2aa3e1306cc] 5987s /usr/bin/nwchem.mpich(+0x40c7c) [0x2aa3db40c7c] 5987s /usr/bin/nwchem.mpich(+0x40e64) [0x2aa3db40e64] 5987s /usr/bin/nwchem.mpich(+0x3fdc4) [0x2aa3db3fdc4] 5987s /usr/bin/nwchem.mpich(+0x2aa6a) [0x2aa3db2aa6a] 5987s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3db1f982] 5987s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3db1ff32] 5987s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa442baac] 5987s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa442bbae] 5987s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3db1db10] 5987s internal ABORT - process 0 5987s 5987s Running tests/h2mp2/h2mp2 5987s 5987s cleaning scratch 5987s copying input and verified output files 5987s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5987s 5987s NWChem execution failed 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s H 6-31g 2 2 2s 5987s O 6-31g 5 9 3s2p 5987s 5987s 5987s NWChem SCF Module 5987s ----------------- 5987s 5987s 5987s H2 MP2 gradient at this geometry exposed bug in shell pair ordering 5987s 5987s 5987s 5987s ao basis = "ao basis" 5987s functions = 4 5987s atoms = 2 5987s closed shells = 1 5987s open shells = 0 5987s charge = 0.00 5987s wavefunction = RHF 5987s input vectors = atomic 5987s output vectors = ./h2o.movecs 5987s use symmetry = T 5987s symmetry adapt = T 5987s 5987s 5987s Summary of "ao basis" -> "ao basis" (cartesian) 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s H 6-31g 2 2 2s 5987s O 6-31g 5 9 3s2p 5987s 5987s 5987s Symmetry analysis of basis 5987s -------------------------- 5987s 5987s a1g 2 5987s a1u 0 5987s a2g 0 5987s a2u 2 5987s b1g 0 5987s b1u 0 5987s b2g 0 5987s b2u 0 5987s eg 0 5987s eu 0 5987s 5987s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa1a205dc] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa1a2933a] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa19805b2] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa1982d78] 5987s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa1818bda] 5987s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa298b301e] 5987s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa298b7468] 5987s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2984a4f4] 5987s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2984ac34] 5987s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa297d15dc] 5987s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa273fd200] 5987s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa273e0a38] 5987s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2716d6ce] 5987s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2716a4fe] 5987s /usr/bin/nwchem.mpich(+0xe37a4) [0x2aa26ce37a4] 5987s /usr/bin/nwchem.mpich(+0x3c68a) [0x2aa26c3c68a] 5987s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa26c3e0b8] 5987s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa26c2a766] 5987s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa26c1f982] 5987s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa26c1ff32] 5987s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa072baac] 5987s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa072bbae] 5987s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa26c1db10] 5987s internal ABORT - process 0 5987s 5987s Running tests/h2o/h2o 5987s 5987s cleaning scratch 5987s copying input and verified output files 5987s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5987s 5987s NWChem execution failed 5987s 1 S 1.87311370E+01 0.033495 5987s 1 S 2.82539370E+00 0.234727 5987s 1 S 6.40121700E-01 0.813757 5987s 5987s 2 S 1.61277800E-01 1.000000 5987s 5987s 5987s 5987s Summary of "ao basis" -> "" (cartesian) 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s O 6-31g* 6 15 3s2p1d 5987s H 6-31g* 2 2 2s 5987s 5987s 5987s NWChem SCF Module 5987s ----------------- 5987s 5987s 5987s 5987s ao basis = "ao basis" 5987s functions = 19 5987s atoms = 3 5987s closed shells = 5 5987s open shells = 0 5987s charge = 0.00 5987s wavefunction = RHF 5987s input vectors = atomic 5987s output vectors = ./h2o-dat.movecs 5987s use symmetry = T 5987s symmetry adapt = T 5987s 5987s 5987s Summary of "ao basis" -> "ao basis" (cartesian) 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s O 6-31g* 6 15 3s2p1d 5987s H 6-31g* 2 2 2s 5987s 5987s 5987s Symmetry analysis of basis 5987s -------------------------- 5987s 5987s a1 10 5987s a2 1 5987s b1 5 5987s b2 3 5987s 5987s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8d9205dc] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8d92933a] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8d8805b2] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8d882d78] 5987s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8d718bda] 5987s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3c7b301e] 5987s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3c7b7468] 5987s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3c74a4f4] 5987s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3c74ac34] 5987s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3c6d15dc] 5987s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3a2fd200] 5987s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3a2e0a38] 5987s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3a06d6ce] 5987s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3a06a4fe] 5987s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa3a023232] 5987s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa39b3c456] 5987s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa39b3e0b8] 5987s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa39b2a766] 5987s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa39b1f982] 5987s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa39b1ff32] 5987s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8c62baac] 5987s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8c62bbae] 5987s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa39b1db10] 5987s internal ABORT - process 0 5987s 5987s Running tests/hess_h2o/hess_h2o 5987s 5987s cleaning scratch 5987s copying input and verified output files 5987s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5987s 5987s NWChem execution failed 5987s 5987s Symmetry information 5987s -------------------- 5987s 5987s Group name C2v 5987s Group number 16 5987s Group order 4 5987s No. of unique centers 2 5987s 5987s Symmetry unique atoms 5987s 5987s 1 2 5987s 5987s NWChem SCF Module 5987s ----------------- 5987s 5987s 5987s Water 5987s 5987s 5987s 5987s ao basis = "ao basis" 5987s functions = 7 5987s atoms = 3 5987s closed shells = 5 5987s open shells = 0 5987s charge = 0.00 5987s wavefunction = RHF 5987s input vectors = atomic 5987s output vectors = ./h2o.movecs 5987s use symmetry = T 5987s symmetry adapt = T 5987s 5987s 5987s Summary of "ao basis" -> "ao basis" (cartesian) 5987s ------------------------------------------------------------------------------ 5987s Tag Description Shells Functions and Types 5987s ---------------- ------------------------------ ------ --------------------- 5987s H sto-3g 1 1 1s 5987s O sto-3g 3 5 2s1p 5987s 5987s 5987s Symmetry analysis of basis 5987s -------------------------- 5987s 5987s a1 4 5987s a2 0 5987s b1 2 5987s b2 1 5987s 5987s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9e7205dc] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9e72933a] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9e6805b2] 5987s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9e682d78] 5987s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9e518bda] 5987s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3de3301e] 5987s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3de37468] 5987s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3ddca4f4] 5987s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3ddcac34] 5987s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3dd515dc] 5987s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3b97d200] 5987s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3b960a38] 5987s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3b6ed6ce] 5987s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3b6ea4fe] 5987s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa3b6a3232] 5987s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa3b1bc456] 5987s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa3b1be0b8] 5987s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa3b2f8dc4] 5987s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa3b1beefe] 5987s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa3b1aa85c] 5987s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3b19f982] 5987s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3b19ff32] 5987s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9d42baac] 5987s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9d42bbae] 5987s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3b19db10] 5987s internal ABORT - process 0 5987s 5987s Running tests/prop_h2o/prop_h2o 5987s 5987s cleaning scratch 5987s copying input and verified output files 5987s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5987s 5988s NWChem execution failed 5988s 2 Stretch 1 3 1.12245 5988s 3 Bend 2 1 3 120.45993 5988s 5988s 5988s XYZ format geometry 5988s ------------------- 5988s 3 5988s geometry 5988s o 0.00000000 0.00000000 0.06237230 5988s h -0.97431500 0.00000000 -0.49494670 5988s h 0.97431500 0.00000000 -0.49494670 5988s 5988s library name resolved from: environment 5988s library file name is: 5988s 5988s NWChem Property Module 5988s ---------------------- 5988s 5988s 5988s h2o 5988s 5988s NWChem SCF Module 5988s ----------------- 5988s 5988s 5988s h2o 5988s 5988s 5988s 5988s ao basis = "ao basis" 5988s functions = 7 5988s atoms = 3 5988s closed shells = 5 5988s open shells = 0 5988s charge = 0.00 5988s wavefunction = RHF 5988s input vectors = atomic 5988s output vectors = ./prop_h2o.movecs 5988s use symmetry = F 5988s symmetry adapt = F 5988s 5988s 5988s Summary of "ao basis" -> "ao basis" (cartesian) 5988s ------------------------------------------------------------------------------ 5988s Tag Description Shells Functions and Types 5988s ---------------- ------------------------------ ------ --------------------- 5988s H sto-3g 1 1 1s 5988s O sto-3g 3 5 2s1p 5988s 5988s 5988s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff967205dc] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9672933a] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff966805b2] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff96682d78] 5988s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff96518bda] 5988s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2563301e] 5988s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa25637468] 5988s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa255ca4f4] 5988s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa255cac34] 5988s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa255515dc] 5988s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2317d200] 5988s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa23160a38] 5988s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa22eed6ce] 5988s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa22eea4fe] 5988s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa229b9ea2] 5988s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa229bbae8] 5988s /usr/bin/nwchem.mpich(+0x824bfc) [0x2aa231a4bfc] 5988s /usr/bin/nwchem.mpich(+0x81e1f2) [0x2aa2319e1f2] 5988s /usr/bin/nwchem.mpich(+0x2e884) [0x2aa229ae884] 5988s /usr/bin/nwchem.mpich(+0x2a7ac) [0x2aa229aa7ac] 5988s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2299f982] 5988s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2299ff32] 5988s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9542baac] 5988s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9542bbae] 5988s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2299db10] 5988s internal ABORT - process 0 5988s 5988s Running tests/geom_zmatrix/geom_zmatrix 5988s 5988s cleaning scratch 5988s copying input and verified output files 5988s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5988s 5988s NWChem execution failed 5988s 5988s 5988s Basis "ao basis" -> "ao basis" (cartesian) 5988s ----- 5988s O (Oxygen) 5988s ---------- 5988s Exponent Coefficients 5988s -------------- --------------------------------------------------------- 5988s 1 S 5.48467170E+03 0.001831 5988s 1 S 8.25234950E+02 0.013950 5988s 1 S 1.88046960E+02 0.068445 5988s 1 S 5.29645000E+01 0.232714 5988s 1 S 1.68975700E+01 0.470193 5988s 1 S 5.79963530E+00 0.358521 5988s 5988s 2 S 1.55396160E+01 -0.110778 5988s 2 S 3.59993360E+00 -0.148026 5988s 2 S 1.01376180E+00 1.130767 5988s 5988s 3 P 1.55396160E+01 0.070874 5988s 3 P 3.59993360E+00 0.339753 5988s 3 P 1.01376180E+00 0.727159 5988s 5988s 4 S 2.70005800E-01 1.000000 5988s 5988s 5 P 2.70005800E-01 1.000000 5988s 5988s 6 D 8.00000000E-01 1.000000 5988s 5988s H (Hydrogen) 5988s ------------ 5988s Exponent Coefficients 5988s -------------- --------------------------------------------------------- 5988s 1 S 1.87311370E+01 0.033495 5988s 1 S 2.82539370E+00 0.234727 5988s 1 S 6.40121700E-01 0.813757 5988s 5988s 2 S 1.61277800E-01 1.000000 5988s 5988s 5988s 5988s Summary of "ao basis" -> "ao basis" (cartesian) 5988s ------------------------------------------------------------------------------ 5988s Tag Description Shells Functions and Types 5988s ---------------- ------------------------------ ------ --------------------- 5988s O 6-31G* 6 15 3s2p1d 5988s H 6-31G* 2 2 2s 5988s 5988s 5988s 5988s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffaf6205dc] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffaf62933a] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffaf5805b2] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffaf582d78] 5988s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffaf418bda] 5988s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1aa3301e] 5988s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1aa37468] 5988s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1a9ca4f4] 5988s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1a9cac34] 5988s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1a9515dc] 5988s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1857d200] 5988s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa18560a38] 5988s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa182ed6ce] 5988s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1801b4ca] 5988s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa1801bbf8] 5988s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa17dba0f8] 5988s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa17dbbae8] 5988s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa17daa720] 5988s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa17d9f982] 5988s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa17d9ff32] 5988s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffae32baac] 5988s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffae32bbae] 5988s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa17d9db10] 5988s internal ABORT - process 0 5988s 5988s Running tests/rimp2_ne/rimp2_ne 5988s 5988s cleaning scratch 5988s copying input and verified output files 5988s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5988s 5988s NWChem execution failed 5988s 2 5988s geometry 5988s Ne 0.00000000 0.00000000 -1.35000000 5988s Ne 0.00000000 0.00000000 1.35000000 5988s 5988s library name resolved from: environment 5988s library file name is: 5988s 5988s NWChem SCF Module 5988s ----------------- 5988s 5988s 5988s ne dimer test for 3c integral bug 5988s 5988s 5988s 5988s ao basis = "ao basis" 5988s functions = 70 5988s atoms = 2 5988s closed shells = 10 5988s open shells = 0 5988s charge = 0.00 5988s wavefunction = RHF 5988s input vectors = atomic 5988s output vectors = ./ne2.movecs 5988s use symmetry = T 5988s symmetry adapt = T 5988s 5988s 5988s Summary of "ao basis" -> "ao basis" (cartesian) 5988s ------------------------------------------------------------------------------ 5988s Tag Description Shells Functions and Types 5988s ---------------- ------------------------------ ------ --------------------- 5988s Ne cc-pVTZ 10 35 4s3p2d1f 5988s 5988s 5988s Symmetry analysis of basis 5988s -------------------------- 5988s 5988s a1g 13 5988s a1u 0 5988s a2g 0 5988s a2u 13 5988s b1g 3 5988s b1u 3 5988s b2g 3 5988s b2u 3 5988s eg 16 5988s eu 16 5988s 5988s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff82a205dc] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff82a2933a] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff829805b2] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff82982d78] 5988s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff82818bda] 5988s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2ea3301e] 5988s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2ea37468] 5988s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2e9ca4f4] 5988s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2e9cac34] 5988s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2e9515dc] 5988s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2c57d200] 5988s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2c560a38] 5988s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2c2ed6ce] 5988s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2c2ea4fe] 5988s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2bdb9ea2] 5988s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2bdbbae8] 5988s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2bdaa720] 5988s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2bd9f982] 5988s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2bd9ff32] 5988s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8172baac] 5988s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8172bbae] 5988s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2bd9db10] 5988s internal ABORT - process 0 5988s 5988s Running tests/small_intchk/small_intchk 5988s 5988s cleaning scratch 5988s copying input and verified output files 5988s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5988s 5988s NWChem execution failed 5988s 5988s 5988s util_version: stubbed out. Use 'make version' in the util directory to build version info 5988s 5988s Task times cpu: 0.0s wall: 0.0s 5988s 5988s 5988s NWChem Input Module 5988s ------------------- 5988s 5988s 5988s NWChem SCF Module 5988s ----------------- 5988s 5988s 5988s test case for integral methods 5988s 5988s 5988s 5988s ao basis = "nsp_sph_ngc" 5988s functions = 88 5988s atoms = 4 5988s closed shells = 8 5988s open shells = 0 5988s charge = 0.00 5988s wavefunction = RHF 5988s input vectors = atomic 5988s output vectors = ./small_intchk.movecs 5988s use symmetry = T 5988s symmetry adapt = T 5988s 5988s 5988s Summary of "ao basis" -> "nsp_sph_ngc" (spherical) 5988s ------------------------------------------------------------------------------ 5988s Tag Description Shells Functions and Types 5988s ---------------- ------------------------------ ------ --------------------- 5988s C user specified 10 38 3s3p2d1f1g 5988s O user specified 10 38 3s3p2d1f1g 5988s H user specified 4 6 3s1p 5988s 5988s 5988s Symmetry analysis of basis 5988s -------------------------- 5988s 5988s a1 35 5988s a2 11 5988s b1 19 5988s b2 23 5988s 5988s texas integral default override: limxmem = 4000000 5988s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffbcf205dc] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffbcf2933a] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffbce805b2] 5988s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffbce82d78] 5988s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffbcd18bda] 5988s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1a0b301e] 5988s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1a0b7468] 5988s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1a04a4f4] 5988s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1a04ac34] 5988s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa19fd15dc] 5988s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa17bfd200] 5988s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa17be0a38] 5988s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1796d6ce] 5988s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa1796a4fe] 5988s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa17439ea2] 5988s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1743bae8] 5988s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1742a720] 5988s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1741f982] 5988s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1741ff32] 5988s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffbbc2baac] 5988s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffbbc2bbae] 5988s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1741db10] 5988s internal ABORT - process 0 5988s 5988s Running tests/tagcheck/tagcheck 5988s 5988s cleaning scratch 5988s copying input and verified output files 5988s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5988s 5989s NWChem execution failed 5989s 2 h | 4 F | 5 cA | 180.00 5989s 3 F | 5 cA | 4 F | 180.00 5989s ------------------------------------------------------------------------------ 5989s number of included internuclear angles: 3 5989s ============================================================================== 5989s 5989s 5989s 5989s NWChem SCF Module 5989s ----------------- 5989s 5989s 5989s tag matching check with ECPs 5989s 5989s 5989s 5989s ao basis = "ao basis" 5989s functions = 32 5989s atoms = 5 5989s closed shells = 15 5989s open shells = 0 5989s charge = 0.00 5989s wavefunction = RHF 5989s input vectors = atomic 5989s output vectors = ./tagbug.movecs 5989s use symmetry = T 5989s symmetry adapt = T 5989s 5989s 5989s Summary of "ao basis" -> "ao basis" (cartesian) 5989s ------------------------------------------------------------------------------ 5989s Tag Description Shells Functions and Types 5989s ---------------- ------------------------------ ------ --------------------- 5989s Ca lanl2dz ecp 6 12 3s3p 5989s F 6-31g 5 9 3s2p 5989s H sto-3g 1 1 1s 5989s 5989s 5989s Symmetry analysis of basis 5989s -------------------------- 5989s 5989s ag 9 5989s au 0 5989s b1g 0 5989s b1u 9 5989s b2g 2 5989s b2u 5 5989s b3g 2 5989s b3u 5 5989s 5989s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff937205dc] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9372933a] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff936805b2] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff93682d78] 5989s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff93518bda] 5989s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa244b301e] 5989s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa244b7468] 5989s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2444a4f4] 5989s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2444ac34] 5989s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa243d15dc] 5989s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa21ffd200] 5989s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa21fe0a38] 5989s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa21d6d6ce] 5989s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa21d6a4fe] 5989s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa21d23232] 5989s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa2183c456] 5989s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2183e0b8] 5989s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa2182a766] 5989s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2181f982] 5989s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2181ff32] 5989s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9242baac] 5989s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9242bbae] 5989s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2181db10] 5989s internal ABORT - process 0 5989s 5989s Running tests/testtab/testtab 5989s 5989s cleaning scratch 5989s copying input and verified output files 5989s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5989s 5989s NWChem execution failed 5989s -------------- --------------------------------------------------------- 5989s 1 S 5.44717800E+00 0.156285 5989s 1 S 8.24547000E-01 0.904691 5989s 5989s 2 S 1.83192000E-01 1.000000 5989s 5989s 5989s 5989s Summary of "ao basis" -> "" (cartesian) 5989s ------------------------------------------------------------------------------ 5989s Tag Description Shells Functions and Types 5989s ---------------- ------------------------------ ------ --------------------- 5989s o 3-21g 5 9 3s2p 5989s h 3-21g 2 2 2s 5989s 5989s 5989s NWChem SCF Module 5989s ----------------- 5989s 5989s 5989s 5989s ao basis = "ao basis" 5989s functions = 13 5989s atoms = 3 5989s closed shells = 5 5989s open shells = 0 5989s charge = 0.00 5989s wavefunction = RHF 5989s input vectors = atomic 5989s output vectors = ./tabby.movecs 5989s use symmetry = T 5989s symmetry adapt = T 5989s 5989s 5989s Summary of "ao basis" -> "ao basis" (cartesian) 5989s ------------------------------------------------------------------------------ 5989s Tag Description Shells Functions and Types 5989s ---------------- ------------------------------ ------ --------------------- 5989s o 3-21g 5 9 3s2p 5989s h 3-21g 2 2 2s 5989s 5989s 5989s Symmetry analysis of basis 5989s -------------------------- 5989s 5989s a1 7 5989s a2 0 5989s b1 2 5989s b2 4 5989s 5989s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa46205dc] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa462933a] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa45805b2] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa4582d78] 5989s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa4418bda] 5989s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2fdb301e] 5989s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2fdb7468] 5989s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2fd4a4f4] 5989s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2fd4ac34] 5989s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2fcd15dc] 5989s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2d8fd200] 5989s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2d8e0a38] 5989s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2d66d6ce] 5989s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2d66a4fe] 5989s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa2d623232] 5989s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa2d13c456] 5989s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2d13e0b8] 5989s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa2d12a766] 5989s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2d11f982] 5989s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2d11ff32] 5989s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa332baac] 5989s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa332bbae] 5989s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2d11db10] 5989s internal ABORT - process 0 5989s 5989s Running tests/h2o_dk/h2o_dk 5989s 5989s cleaning scratch 5989s copying input and verified output files 5989s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5989s 5989s NWChem execution failed 5989s ------------------------------------------------------------------------------ 5989s Tag Description Shells Functions and Types 5989s ---------------- ------------------------------ ------ --------------------- 5989s O user specified 6 10 4s2p 5989s H user specified 2 2 2s 5989s 5989s 5989s 5989s Douglas-Kroll integrals are switched on ! 5989s 5989s Integrals for the no-pair equation with external-field projection operators 5989s will be computed (Douglas-Kroll-Hess). 5989s 5989s 5989s The speed of light used in the relativistic calculations is 0.1370360E+03au. 5989s 5989s NWChem SCF Module 5989s ----------------- 5989s 5989s 5989s 5989s ao basis = "ao basis" 5989s functions = 14 5989s atoms = 3 5989s closed shells = 5 5989s open shells = 0 5989s charge = 0.00 5989s wavefunction = RHF 5989s input vectors = atomic 5989s output vectors = ./h2o.movecs 5989s use symmetry = T 5989s symmetry adapt = T 5989s 5989s 5989s Summary of "ao basis" -> "ao basis" (spherical) 5989s ------------------------------------------------------------------------------ 5989s Tag Description Shells Functions and Types 5989s ---------------- ------------------------------ ------ --------------------- 5989s O user specified 6 10 4s2p 5989s H user specified 2 2 2s 5989s 5989s 5989s Symmetry analysis of basis 5989s -------------------------- 5989s 5989s a1 8 5989s a2 0 5989s b1 4 5989s b2 2 5989s 5989s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb7f205dc] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb7f2933a] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb7e805b2] 5989s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb7e82d78] 5989s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb7d18bda] 5989s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3193301e] 5989s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa31937468] 5989s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa318ca4f4] 5989s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa318cac34] 5989s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa318515dc] 5989s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2f47d200] 5989s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2f460a38] 5989s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2f1ed6ce] 5989s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2f1ea4fe] 5989s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2ecb9ea2] 5989s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2ecbbae8] 5989s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2ecaa720] 5989s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2ec9f982] 5989s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2ec9ff32] 5989s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb6c2baac] 5989s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb6c2bbae] 5989s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2ec9db10] 5989s internal ABORT - process 0 5989s 5989s Running tests/cosmo_h2o/cosmo_h2o 5989s 5989s cleaning scratch 5989s copying input and verified output files 5989s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5989s 5990s NWChem execution failed 5990s 1 ( 20, 0 ) 0 5990s 2 ( 20, 0 ) 0 5990s 3 ( 20, 0 ) 0 5990s number of -cosmo- surface points = 60 5990s molecular surface = 33.557 angstrom**2 5990s molecular volume = 14.080 angstrom**3 5990s G(cav/disp) = 1.028 kcal/mol 5990s -lineq- algorithm = 0 5990s -bem- low level = 2 5990s -bem- from -octahedral- 5990s gaussian surface charge width = 4.50000 5990s degree of switching = 1.00000 5990s switching function tolerance = 0.00010 5990s atomic radii = 5990s -------------- 5990s 1 8.000 1.400 5990s 2 1.000 1.160 5990s 3 1.000 1.160 5990s ...... end of -cosmo- initialization ...... 5990s 5990s 5990s NWChem SCF Module 5990s ----------------- 5990s 5990s 5990s h2o 5990s 5990s 5990s 5990s ao basis = "ao basis" 5990s functions = 25 5990s atoms = 3 5990s closed shells = 5 5990s open shells = 0 5990s charge = 0.00 5990s wavefunction = RHF 5990s input vectors = atomic 5990s output vectors = ./cosmo_h2o_dat.movecs 5990s use symmetry = F 5990s symmetry adapt = F 5990s 5990s 5990s Summary of "ao basis" -> "ao basis" (cartesian) 5990s ------------------------------------------------------------------------------ 5990s Tag Description Shells Functions and Types 5990s ---------------- ------------------------------ ------ --------------------- 5990s o 6-31g** 6 15 3s2p1d 5990s h 6-31g** 3 5 2s1p 5990s 5990s 5990s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff97a205dc] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff97a2933a] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff979805b2] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff97982d78] 5990s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff97818bda] 5990s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa26a3301e] 5990s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa26a37468] 5990s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa269ca4f4] 5990s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa269cac34] 5990s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa269515dc] 5990s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2457d200] 5990s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa24560a38] 5990s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa242ed6ce] 5990s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa242ea4fe] 5990s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa23db9ea2] 5990s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa23dbbae8] 5990s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa23daa720] 5990s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa23d9f982] 5990s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa23d9ff32] 5990s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9672baac] 5990s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9672bbae] 5990s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa23d9db10] 5990s internal ABORT - process 0 5990s 5990s Running tests/ch5n_nbo/ch5n_nbo 5990s 5990s cleaning scratch 5990s copying input and verified output files 5990s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5990s 5990s NWChem execution failed 5990s ============================================================================== 5990s internuclear angles 5990s ------------------------------------------------------------------------------ 5990s center 1 | center 2 | center 3 | degrees 5990s ------------------------------------------------------------------------------ 5990s 2 N | 1 C | 3 H | 109.47 5990s 2 N | 1 C | 4 H | 109.47 5990s 2 N | 1 C | 5 H | 109.47 5990s 3 H | 1 C | 4 H | 109.47 5990s 3 H | 1 C | 5 H | 109.47 5990s 4 H | 1 C | 5 H | 109.47 5990s 1 C | 2 N | 6 H | 109.47 5990s 1 C | 2 N | 7 H | 109.47 5990s 6 H | 2 N | 7 H | 109.47 5990s ------------------------------------------------------------------------------ 5990s number of included internuclear angles: 9 5990s ============================================================================== 5990s 5990s 5990s 5990s NWChem SCF Module 5990s ----------------- 5990s 5990s 5990s Methylamine...rhf/3-21g//Pople-Gordon standard geometry 5990s 5990s 5990s 5990s ao basis = "ao basis" 5990s functions = 28 5990s atoms = 7 5990s closed shells = 9 5990s open shells = 0 5990s charge = 0.00 5990s wavefunction = RHF 5990s input vectors = atomic 5990s output vectors = ./methylamine.movecs 5990s use symmetry = F 5990s symmetry adapt = F 5990s 5990s 5990s Summary of "ao basis" -> "ao basis" (cartesian) 5990s ------------------------------------------------------------------------------ 5990s Tag Description Shells Functions and Types 5990s ---------------- ------------------------------ ------ --------------------- 5990s C 3-21g 5 9 3s2p 5990s N 3-21g 5 9 3s2p 5990s H 3-21g 2 2 2s 5990s 5990s 5990s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8e7205dc] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8e72933a] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8e6805b2] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8e682d78] 5990s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8e518bda] 5990s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3e53301e] 5990s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3e537468] 5990s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3e4ca4f4] 5990s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3e4cac34] 5990s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3e4515dc] 5990s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3c07d200] 5990s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3c060a38] 5990s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3bded6ce] 5990s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3bdea4fe] 5990s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa3b8b9ea2] 5990s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3b8bbae8] 5990s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3b8aa720] 5990s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3b89f982] 5990s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3b89ff32] 5990s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8d42baac] 5990s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8d42bbae] 5990s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3b89db10] 5990s internal ABORT - process 0 5990s 5990s Running tests/h2s_finite/h2s_finite 5990s 5990s cleaning scratch 5990s copying input and verified output files 5990s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5990s 5990s NWChem execution failed 5990s 5990s 3 P 7.27000000E-01 1.000000 5990s 5990s 5990s 5990s Summary of "ao basis" -> "" (spherical) 5990s ------------------------------------------------------------------------------ 5990s Tag Description Shells Functions and Types 5990s ---------------- ------------------------------ ------ --------------------- 5990s S user specified 11 27 5s4p2d 5990s H user specified 3 5 2s1p 5990s 5990s 5990s NWChem SCF Module 5990s ----------------- 5990s 5990s 5990s H2S with finite nucleus at 134pm, 95 degrees 5990s 5990s 5990s 5990s ao basis = "ao basis" 5990s functions = 37 5990s atoms = 3 5990s closed shells = 9 5990s open shells = 0 5990s charge = 0.00 5990s wavefunction = RHF 5990s input vectors = atomic 5990s output vectors = ./h2s.movecs 5990s use symmetry = T 5990s symmetry adapt = T 5990s 5990s 5990s Summary of "ao basis" -> "ao basis" (spherical) 5990s ------------------------------------------------------------------------------ 5990s Tag Description Shells Functions and Types 5990s ---------------- ------------------------------ ------ --------------------- 5990s S user specified 11 27 5s4p2d 5990s H user specified 3 5 2s1p 5990s 5990s 5990s Symmetry analysis of basis 5990s -------------------------- 5990s 5990s a1 17 5990s a2 3 5990s b1 10 5990s b2 7 5990s 5990s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb84205dc] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb842933a] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb83805b2] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb8382d78] 5990s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb8218bda] 5990s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0843301e] 5990s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa08437468] 5990s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa083ca4f4] 5990s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa083cac34] 5990s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa083515dc] 5990s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa05f7d200] 5990s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa05f60a38] 5990s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa05ced6ce] 5990s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa05cea4fe] 5990s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa057b9ea2] 5990s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa057bbae8] 5990s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa057aa720] 5990s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0579f982] 5990s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0579ff32] 5990s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb712baac] 5990s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb712bbae] 5990s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0579db10] 5990s internal ABORT - process 0 5990s 5990s Running tests/pyqa3/pyqa3 5990s 5990s cleaning scratch 5990s copying input and verified output files 5990s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5990s 5990s NWChem execution failed 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s 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 5990s basis:ao basis:bs_nr_tags int[1] Thu Mar 21 15:01:03 2024 5990s 1 5990s test_logic logical[6] Thu Mar 21 15:01:03 2024 5990s f t f t f t 5990s basis:ao basis:bs_stdname char[6] Thu Mar 21 15:01:03 2024 5990s 3-21g 5990s basis:ao basis:header int[7] Thu Mar 21 15:01:03 2024 5990s 1 2 3 3 6 0 0 5990s test_logic2 logical[1] Thu Mar 21 15:01:03 2024 5990s f 5990s basisprint:ao basis logical[1] Thu Mar 21 15:01:03 2024 5990s f 5990s opt:driver logical[1] Thu Mar 21 15:01:03 2024 5990s f 5990s basis:ao basis:number of exps and coeffs int[1] Thu Mar 21 15:01:03 2024 5990s 6 5990s basis:ao basis:exps and coeffs double[6] Thu Mar 21 15:01:03 2024 5990s 5.44717800000000e+00 8.24547000000001e-01 1.56285000000000e-01 9.04691000000001e-01 5990s 1.83192000000000e-01 1.00000000000000e+00 5990s test_str char[7] Thu Mar 21 15:01:03 2024 5990s hello 5990s 5990s basis:nbasis int[1] Thu Mar 21 15:01:03 2024 5990s 1 5990s file_prefix char[8] Thu Mar 21 15:01:03 2024 5990s testpy3 5990s basis:ao basis:assoc ecp name char[4] Thu Mar 21 15:01:03 2024 5990s 5990s 5990s basis:ao basis:bs_tags char[2] Thu Mar 21 15:01:03 2024 5990s h 5990s rtdb:stored:state logical[3] Thu Mar 21 15:01:03 2024 5990s f t f 5990s 5990s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff84f205dc] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff84f2933a] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff84e805b2] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff84e82d78] 5990s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff84d18bda] 5990s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2813301e] 5990s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa28137468] 5990s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa280ca4f4] 5990s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa280cac34] 5990s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa280515dc] 5990s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa25c7d200] 5990s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa25c60a38] 5990s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa259ed6ce] 5990s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa259ea4fe] 5990s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa254b9ea2] 5990s 5990s Running tests/startag/startag 5990s 5990s cleaning scratch 5990s copying input and verified output files 5990s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5990s 5990s NWChem execution failed 5990s 1 S 1.87311370E+01 0.033495 5990s 1 S 2.82539370E+00 0.234727 5990s 1 S 6.40121700E-01 0.813757 5990s 5990s 2 S 1.61277800E-01 1.000000 5990s 5990s 5990s 5990s Summary of "ao basis" -> "ao basis" (cartesian) 5990s ------------------------------------------------------------------------------ 5990s Tag Description Shells Functions and Types 5990s ---------------- ------------------------------ ------ --------------------- 5990s O 6-31g* 6 15 3s2p1d 5990s H 6-31g* 2 2 2s 5990s 5990s 5990s NWChem SCF Module 5990s ----------------- 5990s 5990s 5990s 5990s ao basis = "ao basis" 5990s functions = 19 5990s atoms = 3 5990s closed shells = 5 5990s open shells = 0 5990s charge = 0.00 5990s wavefunction = RHF 5990s input vectors = atomic 5990s output vectors = ./h2o.movecs 5990s use symmetry = T 5990s symmetry adapt = T 5990s 5990s 5990s Summary of "ao basis" -> "ao basis" (cartesian) 5990s ------------------------------------------------------------------------------ 5990s Tag Description Shells Functions and Types 5990s ---------------- ------------------------------ ------ --------------------- 5990s O 6-31g* 6 15 3s2p1d 5990s H 6-31g* 2 2 2s 5990s 5990s 5990s Symmetry analysis of basis 5990s -------------------------- 5990s 5990s a1 10 5990s a2 1 5990s b1 5 5990s b2 3 5990s 5990s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff990205dc] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9902933a] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff98f805b2] 5990s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff98f82d78] 5990s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff98e18bda] 5990s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2ffb301e] 5990s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2ffb7468] 5990s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2ff4a4f4] 5990s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2ff4ac34] 5990s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2fed15dc] 5990s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2dafd200] 5990s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2dae0a38] 5990s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2d86d6ce] 5990s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2d86a4fe] 5990s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2d339ea2] 5990s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2d33bae8] 5990s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2d32a720] 5990s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2d31f982] 5990s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2d31ff32] 5990s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff97d2baac] 5990s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff97d2bbae] 5990s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2d31db10] 5990s internal ABORT - process 0 5990s 5990s Running tests/esp/esp 5990s 5990s cleaning scratch 5990s copying input and verified output files 5990s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5990s 5991s NWChem execution failed 5991s 4 S 3.41287000E-01 1.054510 5991s 5991s 5 P 2.61584000E+00 -0.014511 5991s 5 P 9.22167000E-01 0.310263 5991s 5 P 3.41287000E-01 0.754483 5991s 5991s 6 S 1.17167000E-01 1.000000 5991s 5991s 7 P 1.17167000E-01 1.000000 5991s 5991s 8 D 6.50000000E-01 1.000000 5991s 5991s 5991s 5991s Summary of "ao basis" -> "" (cartesian) 5991s ------------------------------------------------------------------------------ 5991s Tag Description Shells Functions and Types 5991s ---------------- ------------------------------ ------ --------------------- 5991s H 6-31g* 2 2 2s 5991s C 6-31g* 6 15 3s2p1d 5991s S 6-31g* 8 19 4s3p1d 5991s 5991s 5991s NWChem SCF Module 5991s ----------------- 5991s 5991s 5991s 5991s ao basis = "ao basis" 5991s functions = 61 5991s atoms = 9 5991s closed shells = 17 5991s open shells = 0 5991s charge = 0.00 5991s wavefunction = RHF 5991s input vectors = atomic 5991s output vectors = ./esp.movecs 5991s use symmetry = F 5991s symmetry adapt = F 5991s 5991s 5991s Summary of "ao basis" -> "ao basis" (cartesian) 5991s ------------------------------------------------------------------------------ 5991s Tag Description Shells Functions and Types 5991s ---------------- ------------------------------ ------ --------------------- 5991s H 6-31g* 2 2 2s 5991s C 6-31g* 6 15 3s2p1d 5991s S 6-31g* 8 19 4s3p1d 5991s 5991s 5991s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff9d7205dc] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9d72933a] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff9d6805b2] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff9d682d78] 5991s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff9d518bda] 5991s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2edb301e] 5991s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa2edb7468] 5991s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2ed4a4f4] 5991s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2ed4ac34] 5991s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa2ecd15dc] 5991s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa2c8fd200] 5991s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa2c8e0a38] 5991s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2c66d6ce] 5991s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2c66a4fe] 5991s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa2c139ea2] 5991s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2c13bae8] 5991s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2c12a720] 5991s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2c11f982] 5991s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2c11ff32] 5991s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9c42baac] 5991s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9c42bbae] 5991s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2c11db10] 5991s internal ABORT - process 0 5991s 5991s Running tests/esp_uhf/esp_uhf 5991s 5991s cleaning scratch 5991s copying input and verified output files 5991s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5991s 5991s NWChem execution failed 5991s 6 S 1.17167000E-01 1.000000 5991s 5991s 7 P 1.17167000E-01 1.000000 5991s 5991s 8 D 6.50000000E-01 1.000000 5991s 5991s 5991s 5991s Summary of "ao basis" -> "" (cartesian) 5991s ------------------------------------------------------------------------------ 5991s Tag Description Shells Functions and Types 5991s ---------------- ------------------------------ ------ --------------------- 5991s H 6-31g* 2 2 2s 5991s C 6-31g* 6 15 3s2p1d 5991s S 6-31g* 8 19 4s3p1d 5991s 5991s 5991s NWChem SCF Module 5991s ----------------- 5991s 5991s 5991s 5991s ao basis = "ao basis" 5991s functions = 61 5991s atoms = 9 5991s alpha electrons = 17 5991s beta electrons = 17 5991s charge = 0.00 5991s wavefunction = UHF 5991s input vectors = atomic 5991s output vectors = ./esp_uhf.movecs 5991s use symmetry = T 5991s symmetry adapt = T 5991s 5991s 5991s Summary of "ao basis" -> "ao basis" (cartesian) 5991s ------------------------------------------------------------------------------ 5991s Tag Description Shells Functions and Types 5991s ---------------- ------------------------------ ------ --------------------- 5991s H 6-31g* 2 2 2s 5991s C 6-31g* 6 15 3s2p1d 5991s S 6-31g* 8 19 4s3p1d 5991s 5991s 5991s Symmetry analysis of basis 5991s -------------------------- 5991s 5991s a' 44 5991s a" 17 5991s 5991s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffbb5205dc] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffbb52933a] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffbb4805b2] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffbb482d78] 5991s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffbb318bda] 5991s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa29eb301e] 5991s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa29eb7468] 5991s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa29e4a4f4] 5991s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa29e4ac34] 5991s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa29dd15dc] 5991s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa279fd200] 5991s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa279e0a38] 5991s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2776d6ce] 5991s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2776a4fe] 5991s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa27239ea2] 5991s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2723bae8] 5991s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2722a720] 5991s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2721f982] 5991s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2721ff32] 5991s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffba22baac] 5991s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffba22bbae] 5991s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2721db10] 5991s internal ABORT - process 0 5991s 5991s Running tests/dft_bsse/dft_bsse 5991s 5991s cleaning scratch 5991s copying input and verified output files 5991s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5991s 5991s NWChem execution failed 5991s 5 P 1.04600000E+00 0.508728 5991s 5991s 6 P 2.75300000E-01 1.000000 5991s 5991s 7 P 6.85600000E-02 1.000000 5991s 5991s 8 D 1.18500000E+00 1.000000 5991s 5991s 9 D 3.32000000E-01 1.000000 5991s 5991s 5991s 5991s Summary of "ao basis" -> "" (spherical) 5991s ------------------------------------------------------------------------------ 5991s Tag Description Shells Functions and Types 5991s ---------------- ------------------------------ ------ --------------------- 5991s H aug-cc-pVDZ 5 9 3s2p 5991s O aug-cc-pVDZ 9 23 4s3p2d 5991s bqH aug-cc-pVDZ 5 9 3s2p 5991s bqO aug-cc-pVDZ 9 23 4s3p2d 5991s 5991s 5991s H2O with bqs 5991s ------------ 5991s 5991s NWChem DFT Module 5991s ----------------- 5991s 5991s 5991s H2O with bqs 5991s 5991s 5991s 5991s 5991s Summary of "ao basis" -> "ao basis" (spherical) 5991s ------------------------------------------------------------------------------ 5991s Tag Description Shells Functions and Types 5991s ---------------- ------------------------------ ------ --------------------- 5991s H aug-cc-pVDZ 5 9 3s2p 5991s O aug-cc-pVDZ 9 23 4s3p2d 5991s bqH aug-cc-pVDZ 5 9 3s2p 5991s bqO aug-cc-pVDZ 9 23 4s3p2d 5991s 5991s 5991s Symmetry analysis of basis 5991s -------------------------- 5991s 5991s a' 55 5991s a" 27 5991s 5991s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff83d205dc] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff83d2933a] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff83c805b2] 5991s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff83c82d78] 5991s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff83b18bda] 5991s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa169b301e] 5991s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa169b7468] 5991s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1694a4f4] 5991s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1694ac34] 5991s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa168d15dc] 5991s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa144fd200] 5991s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa144e0a38] 5991s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1426d6ce] 5991s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa13f9b4ca] 5991s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa13f9bbf8] 5991s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa13d3a0f8] 5991s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa13d3bae8] 5991s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa13d2a720] 5991s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa13d1f982] 5991s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa13d1ff32] 5991s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff82a2baac] 5991s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff82a2bbae] 5991s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa13d1db10] 5991s internal ABORT - process 0 5991s 5991s Running tests/dplot_dft/dplot_dft 5991s 5991s cleaning scratch 5991s copying input and verified output files 5991s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5991s 5992s NWChem execution failed 5992s -------------- --------------------------------------------------------- 5992s 1 S 9.91061690E+01 0.154329 5992s 1 S 1.80523120E+01 0.535328 5992s 1 S 4.88566020E+00 0.444635 5992s 5992s 2 S 3.78045590E+00 -0.099967 5992s 2 S 8.78496600E-01 0.399513 5992s 2 S 2.85714400E-01 0.700115 5992s 5992s 3 P 3.78045590E+00 0.155916 5992s 3 P 8.78496600E-01 0.607684 5992s 3 P 2.85714400E-01 0.391957 5992s 5992s 5992s 5992s Summary of "ao basis" -> "" (cartesian) 5992s ------------------------------------------------------------------------------ 5992s Tag Description Shells Functions and Types 5992s ---------------- ------------------------------ ------ --------------------- 5992s n sto-3g 3 5 2s1p 5992s 5992s 5992s 5992s NWChem DFT Module 5992s ----------------- 5992s 5992s 5992s 5992s 5992s Summary of "ao basis" -> "ao basis" (cartesian) 5992s ------------------------------------------------------------------------------ 5992s Tag Description Shells Functions and Types 5992s ---------------- ------------------------------ ------ --------------------- 5992s n sto-3g 3 5 2s1p 5992s 5992s 5992s Symmetry analysis of basis 5992s -------------------------- 5992s 5992s a1g 3 5992s a1u 0 5992s a2g 0 5992s a2u 3 5992s b1g 0 5992s b1u 0 5992s b2g 0 5992s b2u 0 5992s eg 2 5992s eu 2 5992s 5992s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff814205dc] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8142933a] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff813805b2] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff81382d78] 5992s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff81218bda] 5992s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa415b301e] 5992s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa415b7468] 5992s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa4154a4f4] 5992s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa4154ac34] 5992s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa414d15dc] 5992s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3f0fd200] 5992s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3f0e0a38] 5992s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3ee6d6ce] 5992s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa3eb9b4ca] 5992s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa3eb9bbf8] 5992s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa3e93a0f8] 5992s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3e93bae8] 5992s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3e92a720] 5992s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3e91f982] 5992s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3e91ff32] 5992s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8012baac] 5992s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8012bbae] 5992s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3e91db10] 5992s internal ABORT - process 0 5992s 5992s Running tests/dft_meta/dft_meta 5992s 5992s cleaning scratch 5992s copying input and verified output files 5992s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5992s 5992s NWChem execution failed 5992s 5992s Geometry "geometry" -> "geometry" 5992s --------------------------------- 5992s 5992s Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 5992s 5992s No. Tag Charge X Y Z 5992s ---- ---------------- ---------- -------------- -------------- -------------- 5992s 1 c 6.0000 0.00000000 0.00000000 0.00000000 5992s 2 h 1.0000 1.17722580 1.17722580 1.17722580 5992s 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 5992s 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 5992s 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 5992s 5992s Atomic Mass 5992s ----------- 5992s 5992s c 12.000000 5992s h 1.007825 5992s 5992s 5992s Effective nuclear repulsion energy (a.u.) 13.5723553045 5992s 5992s Nuclear Dipole moment (a.u.) 5992s ---------------------------- 5992s X Y Z 5992s ---------------- ---------------- ---------------- 5992s 0.0000000000 0.0000000000 0.0000000000 5992s 5992s Symmetry information 5992s -------------------- 5992s 5992s Group name Td 5992s Group number 42 5992s Group order 24 5992s No. of unique centers 2 5992s 5992s Symmetry unique atoms 5992s 5992s 1 2 5992s 5992s 5992s NWChem DFT Module 5992s ----------------- 5992s 5992s 5992s Methane Molecule META GGA XC 5992s 5992s 5992s 5992s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff891205dc] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8912933a] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff890805b2] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff89082d78] 5992s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff88f18bda] 5992s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa219b301e] 5992s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa219b7468] 5992s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2194a4f4] 5992s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2194ac34] 5992s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa218d15dc] 5992s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1f4fd200] 5992s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1f4e0a38] 5992s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1f26d6ce] 5992s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1ef9b4ca] 5992s /usr/bin/nwchem.mpich(+0x211068) [0x2aa1ef11068] 5992s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa1ed3c4b4] 5992s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1ed3e0b8] 5992s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa1ee78dc4] 5992s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa1ed3eefe] 5992s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa1ed2a85c] 5992s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1ed1f982] 5992s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1ed1ff32] 5992s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff87e2baac] 5992s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff87e2bbae] 5992s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1ed1db10] 5992s internal ABORT - process 0 5992s 5992s Running tests/dft_mpwb1khf/dft_mpwb1khf 5992s 5992s cleaning scratch 5992s copying input and verified output files 5992s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5992s 5992s NWChem execution failed 5992s 5992s 4 S 3.58151393E-01 1.000000 5992s 5992s 5 P 3.58151393E-01 1.000000 5992s 5992s 6 S 1.07600000E-01 1.000000 5992s 5992s 7 P 1.07600000E-01 1.000000 5992s 5992s 8 D 8.00000000E-01 1.000000 5992s 5992s H (Hydrogen) 5992s ------------ 5992s Exponent Coefficients 5992s -------------- --------------------------------------------------------- 5992s 1 S 1.87311370E+01 0.033495 5992s 1 S 2.82539370E+00 0.234727 5992s 1 S 6.40121700E-01 0.813757 5992s 5992s 2 S 1.61277800E-01 1.000000 5992s 5992s 5992s 5992s Summary of "ao basis" -> "ao basis" (cartesian) 5992s ------------------------------------------------------------------------------ 5992s Tag Description Shells Functions and Types 5992s ---------------- ------------------------------ ------ --------------------- 5992s F 6-31+G* 8 19 4s3p1d 5992s H 6-31+G* 2 2 2s 5992s 5992s 5992s 5992s 5992s Summary of "ao basis" -> "ao basis" (cartesian) 5992s ------------------------------------------------------------------------------ 5992s Tag Description Shells Functions and Types 5992s ---------------- ------------------------------ ------ --------------------- 5992s F 6-31+G* 8 19 4s3p1d 5992s H 6-31+G* 2 2 2s 5992s 5992s 5992s Symmetry analysis of basis 5992s -------------------------- 5992s 5992s a1 11 5992s a2 0 5992s b1 1 5992s b2 1 5992s e 8 5992s 5992s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffac6205dc] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffac62933a] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffac5805b2] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffac582d78] 5992s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffac418bda] 5992s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1a9b301e] 5992s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1a9b7468] 5992s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1a94a4f4] 5992s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1a94ac34] 5992s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1a8d15dc] 5992s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa184fd200] 5992s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa184e0a38] 5992s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1826d6ce] 5992s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa17f9b4ca] 5992s /usr/bin/nwchem.mpich(+0x211068) [0x2aa17f11068] 5992s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa17d3c4b4] 5992s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa17d3e0b8] 5992s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa17e78dc4] 5992s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa17d3eefe] 5992s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa17d2a85c] 5992s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa17d1f982] 5992s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa17d1ff32] 5992s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffab32baac] 5992s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffab32bbae] 5992s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa17d1db10] 5992s internal ABORT - process 0 5992s 5992s Running tests/prop_uhf_h2o/prop_uhf_h2o 5992s 5992s cleaning scratch 5992s copying input and verified output files 5992s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5992s 5992s NWChem execution failed 5992s 2 Stretch 1 3 1.12245 5992s 3 Bend 2 1 3 120.45993 5992s 5992s 5992s XYZ format geometry 5992s ------------------- 5992s 3 5992s geometry 5992s o 0.00000000 0.00000000 0.06237230 5992s h -0.97431500 0.00000000 -0.49494670 5992s h 0.97431500 0.00000000 -0.49494670 5992s 5992s library name resolved from: environment 5992s library file name is: 5992s 5992s NWChem Property Module 5992s ---------------------- 5992s 5992s 5992s h2o 5992s 5992s NWChem SCF Module 5992s ----------------- 5992s 5992s 5992s h2o 5992s 5992s 5992s 5992s ao basis = "ao basis" 5992s functions = 7 5992s atoms = 3 5992s alpha electrons = 5 5992s beta electrons = 5 5992s charge = 0.00 5992s wavefunction = UHF 5992s input vectors = atomic 5992s output vectors = ./prop_hf_h2o.movecs 5992s use symmetry = F 5992s symmetry adapt = F 5992s 5992s 5992s Summary of "ao basis" -> "ao basis" (cartesian) 5992s ------------------------------------------------------------------------------ 5992s Tag Description Shells Functions and Types 5992s ---------------- ------------------------------ ------ --------------------- 5992s H sto-3g 1 1 1s 5992s O sto-3g 3 5 2s1p 5992s 5992s 5992s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff93b205dc] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff93b2933a] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff93a805b2] 5992s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff93a82d78] 5992s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff93918bda] 5992s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3913301e] 5992s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa39137468] 5992s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa390ca4f4] 5992s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa390cac34] 5992s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa390515dc] 5992s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa36c7d200] 5992s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa36c60a38] 5992s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa369ed6ce] 5992s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa369ea4fe] 5992s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa364b9ea2] 5992s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa364bbae8] 5992s /usr/bin/nwchem.mpich(+0x824bfc) [0x2aa36ca4bfc] 5992s /usr/bin/nwchem.mpich(+0x81e1f2) [0x2aa36c9e1f2] 5992s /usr/bin/nwchem.mpich(+0x2e884) [0x2aa364ae884] 5992s /usr/bin/nwchem.mpich(+0x2a7ac) [0x2aa364aa7ac] 5992s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3649f982] 5992s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3649ff32] 5992s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9282baac] 5992s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9282bbae] 5992s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3649db10] 5992s internal ABORT - process 0 5992s 5992s Running tests/et_zn_dimer/et_zn_dimer 5992s 5992s cleaning scratch 5992s copying input and verified output files 5992s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5992s 5993s NWChem execution failed 5993s 7 P 5.64462125E+00 0.341296 5993s 7 P 2.16782913E+00 0.563905 5993s 7 P 8.05408983E-01 0.236761 5993s 5993s 8 D 5.60889392E+01 0.029589 5993s 8 D 1.57519089E+01 0.158726 5993s 8 D 5.31158124E+00 0.379762 5993s 8 D 1.77379049E+00 0.468990 5993s 5993s 9 D 5.19755837E-01 1.000000 5993s 5993s 5993s 5993s Summary of "ao basis" -> "" (spherical) 5993s ------------------------------------------------------------------------------ 5993s Tag Description Shells Functions and Types 5993s ---------------- ------------------------------ ------ --------------------- 5993s Zn1 ahlrichs vdz 9 21 5s2p2d 5993s Zn2 ahlrichs vdz 9 21 5s2p2d 5993s 5993s 5993s NWChem SCF Module 5993s ----------------- 5993s 5993s 5993s Zn -> Zn(+) ET 5993s 5993s 5993s 5993s ao basis = "ao basis" 5993s functions = 21 5993s atoms = 1 5993s alpha electrons = 15 5993s beta electrons = 15 5993s charge = 0.00 5993s wavefunction = UHF 5993s input vectors = atomic 5993s output vectors = ./zn.mo 5993s use symmetry = F 5993s symmetry adapt = F 5993s 5993s 5993s Summary of "ao basis" -> "ao basis" (spherical) 5993s ------------------------------------------------------------------------------ 5993s Tag Description Shells Functions and Types 5993s ---------------- ------------------------------ ------ --------------------- 5993s Zn1 ahlrichs vdz 9 21 5s2p2d 5993s Zn2 ahlrichs vdz 9 21 5s2p2d 5993s 5993s 5993s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffba5205dc] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffba52933a] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffba4805b2] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffba482d78] 5993s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffba318bda] 5993s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0b2b301e] 5993s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa0b2b7468] 5993s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0b24a4f4] 5993s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0b24ac34] 5993s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa0b1d15dc] 5993s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa08dfd200] 5993s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa08de0a38] 5993s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa08b6d6ce] 5993s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa08b6a4fe] 5993s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa08639ea2] 5993s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0863bae8] 5993s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa0862a720] 5993s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0861f982] 5993s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0861ff32] 5993s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb922baac] 5993s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb922bbae] 5993s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0861db10] 5993s internal ABORT - process 0 5993s 5993s Running tests/vectors_rotate/vectors_rotate 5993s 5993s cleaning scratch 5993s copying input and verified output files 5993s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5993s 5993s NWChem execution failed 5993s 5993s 5993s vectors rotate test 5993s 5993s 5993s Basis "ao basis" -> "ao basis" (cartesian) 5993s ----- 5993s o (Oxygen) 5993s ---------- 5993s Exponent Coefficients 5993s -------------- --------------------------------------------------------- 5993s 1 S 5.48467170E+03 0.001831 5993s 1 S 8.25234950E+02 0.013950 5993s 1 S 1.88046960E+02 0.068445 5993s 1 S 5.29645000E+01 0.232714 5993s 1 S 1.68975700E+01 0.470193 5993s 1 S 5.79963530E+00 0.358521 5993s 5993s 2 S 1.55396160E+01 -0.110778 5993s 2 S 3.59993360E+00 -0.148026 5993s 2 S 1.01376180E+00 1.130767 5993s 5993s 3 P 1.55396160E+01 0.070874 5993s 3 P 3.59993360E+00 0.339753 5993s 3 P 1.01376180E+00 0.727159 5993s 5993s 4 S 2.70005800E-01 1.000000 5993s 5993s 5 P 2.70005800E-01 1.000000 5993s 5993s 6 D 8.00000000E-01 1.000000 5993s 5993s 5993s 5993s Summary of "ao basis" -> "ao basis" (cartesian) 5993s ------------------------------------------------------------------------------ 5993s Tag Description Shells Functions and Types 5993s ---------------- ------------------------------ ------ --------------------- 5993s o 6-31G* 6 15 3s2p1d 5993s 5993s 5993s 5993s 5993s Summary of "ao basis" -> "ao basis" (cartesian) 5993s ------------------------------------------------------------------------------ 5993s Tag Description Shells Functions and Types 5993s ---------------- ------------------------------ ------ --------------------- 5993s o 6-31G* 6 15 3s2p1d 5993s 5993s 5993s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8ea205dc] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8ea2933a] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8e9805b2] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8e982d78] 5993s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8e818bda] 5993s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1463301e] 5993s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa14637468] 5993s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa145ca4f4] 5993s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa145cac34] 5993s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa145515dc] 5993s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1217d200] 5993s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa12160a38] 5993s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa11eed6ce] 5993s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa11c1b4ca] 5993s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa11c1bbf8] 5993s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa119ba0f8] 5993s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa119bbae8] 5993s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa119aa720] 5993s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1199f982] 5993s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1199ff32] 5993s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8d72baac] 5993s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8d72bbae] 5993s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1199db10] 5993s internal ABORT - process 0 5993s 5993s Running tests/sad_ch3hf/sad_ch3hf 5993s 5993s cleaning scratch 5993s copying input and verified output files 5993s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5993s 5993s NWChem execution failed 5993s Using diagonal initial Hessian 5993s Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 5993s 5993s -------- 5993s Step 0 5993s -------- 5993s 5993s 5993s Geometry "geometry" -> "geometry" 5993s --------------------------------- 5993s 5993s Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5993s 5993s No. Tag Charge X Y Z 5993s ---- ---------------- ---------- -------------- -------------- -------------- 5993s 1 c 6.0000 -0.00000000 -0.00000000 -1.21994737 5993s 2 h 1.0000 -0.00000000 -0.00000000 0.02905263 5993s 3 h 1.0000 0.75170608 0.75170608 -1.40694738 5993s 4 h 1.0000 0.27514352 -1.02684960 -1.40694738 5993s 5 h 1.0000 -1.02684960 0.27514352 -1.40694738 5993s 6 f 9.0000 -0.00000000 0.00000000 1.27905263 5993s 5993s Atomic Mass 5993s ----------- 5993s 5993s c 12.000000 5993s h 1.007825 5993s f 18.998400 5993s 5993s 5993s Effective nuclear repulsion energy (a.u.) 33.3083049854 5993s 5993s Nuclear Dipole moment (a.u.) 5993s ---------------------------- 5993s X Y Z 5993s ---------------- ---------------- ---------------- 5993s 0.0000000000 0.0000000000 0.0000000000 5993s 5993s Symmetry information 5993s -------------------- 5993s 5993s Group name C3v 5993s Group number 17 5993s Group order 6 5993s No. of unique centers 4 5993s 5993s Symmetry unique atoms 5993s 5993s 1 2 3 6 5993s 5993s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff979205dc] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9792933a] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff978805b2] 5993s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff97882d78] 5993s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff97718bda] 5993s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3c0b301e] 5993s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3c0b7468] 5993s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3c04a4f4] 5993s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3c04ac34] 5993s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3bfd15dc] 5993s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa39bfd200] 5993s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa39be0a38] 5993s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3996d6ce] 5993s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3996a4fe] 5993s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa39923232] 5993s /usr/bin/nwchem.mpich(+0x3c456) [0x2aa3943c456] 5993s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa3943e0b8] 5993s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa39578dc4] 5993s /usr/bin/nwchem.mpich(+0x3f7ac) [0x2aa3943f7ac] 5993s /usr/bin/nwchem.mpich(+0x2a8c6) [0x2aa3942a8c6] 5993s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3941f982] 5993s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3941ff32] 5993s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9662baac] 5993s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9662bbae] 5993s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3941db10] 5993s internal ABORT - process 0 5993s 5993s Running tests/band/band 5993s 5993s cleaning scratch 5993s copying input and verified output files 5993s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 5993s 6005s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 6005s OK 6005s 6005s Running tests/pspw/pspw 6005s 6005s cleaning scratch 6005s copying input and verified output files 6005s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6005s 6008s NWChem execution failed 6008s ------------------------------------------------------------------------------ 6008s number of included internuclear angles: 6 6008s ============================================================================== 6008s 6008s 6008s 6008s **************************************************** 6008s * * 6008s * NWPW PSPW Calculation * 6008s * * 6008s * [ (Grassmann/Stiefel manifold implementation) ] * 6008s * * 6008s * [ NorthWest Chemistry implementation ] * 6008s * * 6008s * version #5.10 06/12/02 * 6008s * * 6008s * This code was developed by Eric J. Bylaska, * 6008s * and was based upon algorithms and code * 6008s * developed by the group of Prof. John H. Weare * 6008s * * 6008s **************************************************** 6008s >>> JOB STARTED AT Thu Mar 21 15:01:19 2024 <<< 6008s ================ input data ======================== 6008s library name resolved from: environment 6008s NWCHEM_NWPW_LIBRARY set to: 6008s Generating 1d pseudopotential for C 6008s 6008s Generated formatted_filename: ./C.vpp 6008s library name resolved from: environment 6008s NWCHEM_NWPW_LIBRARY set to: 6008s Generating 1d pseudopotential for Cl 6008s 6008s Generated formatted_filename: ./Cl.vpp 6008s library name resolved from: environment 6008s NWCHEM_NWPW_LIBRARY set to: 6008s Generating 1d pseudopotential for H 6008s 6008s Generated formatted_filename: ./H.vpp 6008s library name resolved from: environment 6008s NWCHEM_NWPW_LIBRARY set to: 6008s 6008s Generated formatted atomic orbitals, filename: ./C.aorb 6008s library name resolved from: environment 6008s NWCHEM_NWPW_LIBRARY set to: 6008s 6008s Generated formatted atomic orbitals, filename: ./Cl.aorb 6008s library name resolved from: environment 6008s NWCHEM_NWPW_LIBRARY set to: 6008s 6008s Generated formatted atomic orbitals, filename: ./H.aorb 6008s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6008s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff7ec205dc] 6008s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff7ec2933a] 6008s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff7eb805b2] 6008s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff7eb82d78] 6008s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff7ea18bda] 6008s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa276b301e] 6008s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa276b7468] 6008s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2764a4f4] 6008s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2764ac34] 6008s /usr/bin/nwchem.mpich(+0x2bf27c8) [0x2aa275f27c8] 6008s /usr/bin/nwchem.mpich(+0x2c7aab6) [0x2aa2767aab6] 6008s /usr/bin/nwchem.mpich(+0x2bf9670) [0x2aa275f9670] 6008s /usr/bin/nwchem.mpich(+0xd96ebc) [0x2aa25796ebc] 6008s /usr/bin/nwchem.mpich(+0xd393ce) [0x2aa257393ce] 6008s /usr/bin/nwchem.mpich(+0xccb48a) [0x2aa256cb48a] 6008s /usr/bin/nwchem.mpich(+0x3b0c6) [0x2aa24a3b0c6] 6008s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa24a3bae8] 6008s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa24a2a720] 6008s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa24a1f982] 6008s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa24a1ff32] 6008s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff7d92baac] 6008s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff7d92bbae] 6008s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa24a1db10] 6008s internal ABORT - process 0 6008s 6008s Running tests/pspw_md/pspw_md 6008s 6008s cleaning scratch 6008s copying input and verified output files 6008s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6008s 6032s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 6032s OK 6032s 6032s Running tests/pspw_stress/pspw_stress 6032s 6032s cleaning scratch 6032s copying input and verified output files 6032s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6032s 6035s NWChem execution failed 6035s 5 C | 1 Si | 6 C | 109.47 6035s 5 C | 1 Si | 7 C | 109.47 6035s 5 C | 1 Si | 8 C | 109.47 6035s 6 C | 1 Si | 7 C | 109.47 6035s 6 C | 1 Si | 8 C | 109.47 6035s 7 C | 1 Si | 8 C | 109.47 6035s 1 Si | 6 C | 2 Si | 109.47 6035s 1 Si | 7 C | 3 Si | 109.47 6035s 1 Si | 8 C | 4 Si | 109.47 6035s ------------------------------------------------------------------------------ 6035s number of included internuclear angles: 9 6035s ============================================================================== 6035s 6035s 6035s 6035s **************************************************** 6035s * * 6035s * NWPW PSPW Calculation * 6035s * * 6035s * [ (Grassmann/Stiefel manifold implementation) ] * 6035s * * 6035s * [ NorthWest Chemistry implementation ] * 6035s * * 6035s * version #5.10 06/12/02 * 6035s * * 6035s * This code was developed by Eric J. Bylaska, * 6035s * and was based upon algorithms and code * 6035s * developed by the group of Prof. John H. Weare * 6035s * * 6035s **************************************************** 6035s >>> JOB STARTED AT Thu Mar 21 15:01:45 2024 <<< 6035s ================ input data ======================== 6035s library name resolved from: environment 6035s NWCHEM_NWPW_LIBRARY set to: 6035s Generating 1d pseudopotential for Si 6035s 6035s Generated formatted_filename: ./Si.vpp 6035s library name resolved from: environment 6035s NWCHEM_NWPW_LIBRARY set to: 6035s Generating 1d pseudopotential for C 6035s 6035s Generated formatted_filename: ./C.vpp 6035s library name resolved from: environment 6035s NWCHEM_NWPW_LIBRARY set to: 6035s 6035s Generated formatted atomic orbitals, filename: ./Si.aorb 6035s library name resolved from: environment 6035s NWCHEM_NWPW_LIBRARY set to: 6035s 6035s Generated formatted atomic orbitals, filename: ./C.aorb 6035s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff928205dc] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9282933a] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff927805b2] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff92782d78] 6035s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff92618bda] 6035s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2073301e] 6035s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa20737468] 6035s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa206ca4f4] 6035s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa206cac34] 6035s /usr/bin/nwchem.mpich(+0x2bf27c8) [0x2aa206727c8] 6035s /usr/bin/nwchem.mpich(+0x2c7aab6) [0x2aa206faab6] 6035s /usr/bin/nwchem.mpich(+0x2bf9670) [0x2aa20679670] 6035s /usr/bin/nwchem.mpich(+0xd96ebc) [0x2aa1e816ebc] 6035s /usr/bin/nwchem.mpich(+0xd393ce) [0x2aa1e7b93ce] 6035s /usr/bin/nwchem.mpich(+0xccb48a) [0x2aa1e74b48a] 6035s /usr/bin/nwchem.mpich(+0x3b0c6) [0x2aa1dabb0c6] 6035s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1dabbae8] 6035s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1daaa720] 6035s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1da9f982] 6035s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1da9ff32] 6035s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9152baac] 6035s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9152bbae] 6035s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1da9db10] 6035s internal ABORT - process 0 6035s 6035s Running tests/mcscf_ch2/mcscf_ch2 6035s 6035s cleaning scratch 6035s copying input and verified output files 6035s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6035s 6035s NWChem execution failed 6035s 6035s 3 P 1.10000000E+00 1.000000 6035s 6035s 6035s 6035s Summary of "ao basis" -> "" (cartesian) 6035s ------------------------------------------------------------------------------ 6035s Tag Description Shells Functions and Types 6035s ---------------- ------------------------------ ------ --------------------- 6035s C 6-31g** 6 15 3s2p1d 6035s H 6-31g** 3 5 2s1p 6035s 6035s 6035s NWChem SCF Module 6035s ----------------- 6035s 6035s 6035s CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry 6035s 6035s 6035s 6035s ao basis = "ao basis" 6035s functions = 25 6035s atoms = 3 6035s closed shells = 4 6035s open shells = 0 6035s charge = 0.00 6035s wavefunction = RHF 6035s input vectors = atomic 6035s output vectors = ./ch2.movecs 6035s use symmetry = T 6035s symmetry adapt = T 6035s 6035s 6035s Summary of "ao basis" -> "ao basis" (cartesian) 6035s ------------------------------------------------------------------------------ 6035s Tag Description Shells Functions and Types 6035s ---------------- ------------------------------ ------ --------------------- 6035s C 6-31g** 6 15 3s2p1d 6035s H 6-31g** 3 5 2s1p 6035s 6035s 6035s Symmetry analysis of basis 6035s -------------------------- 6035s 6035s a1 12 6035s a2 2 6035s b1 4 6035s b2 7 6035s 6035s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb95205dc] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb952933a] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb94805b2] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb9482d78] 6035s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb9318bda] 6035s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa29db301e] 6035s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa29db7468] 6035s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa29d4a4f4] 6035s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa29d4ac34] 6035s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa29cd15dc] 6035s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa278fd200] 6035s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa278e0a38] 6035s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa2766d6ce] 6035s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa2766a4fe] 6035s /usr/bin/nwchem.mpich(+0x39ea2) [0x2aa27139ea2] 6035s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2713bae8] 6035s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2712a720] 6035s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2711f982] 6035s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2711ff32] 6035s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb822baac] 6035s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb822bbae] 6035s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2711db10] 6035s internal ABORT - process 0 6035s 6035s Running tests/dft_li2freq/dft_li2freq 6035s 6035s cleaning scratch 6035s copying input and verified output files 6035s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6035s 6035s NWChem execution failed 6035s 3 P 4.86890000E+00 0.032766 6035s 3 P 8.56924000E-01 0.159792 6035s 3 P 2.43227000E-01 0.885667 6035s 6035s 4 S 6.35070000E-02 1.000000 6035s 6035s 5 P 6.35070000E-02 1.000000 6035s 6035s 6 S 2.43683000E-02 1.000000 6035s 6035s 7 P 2.43683000E-02 1.000000 6035s 6035s 8 S 7.40000000E-03 1.000000 6035s 6035s 9 P 7.40000000E-03 1.000000 6035s 6035s 10 D 2.00000000E-01 1.000000 6035s 6035s 6035s 6035s Summary of "ao basis" -> "ao basis" (cartesian) 6035s ------------------------------------------------------------------------------ 6035s Tag Description Shells Functions and Types 6035s ---------------- ------------------------------ ------ --------------------- 6035s li 6-311+G* 10 23 5s4p1d 6035s 6035s 6035s 6035s 6035s Summary of "ao basis" -> "ao basis" (cartesian) 6035s ------------------------------------------------------------------------------ 6035s Tag Description Shells Functions and Types 6035s ---------------- ------------------------------ ------ --------------------- 6035s li 6-311+G* 10 23 5s4p1d 6035s 6035s 6035s Symmetry analysis of basis 6035s -------------------------- 6035s 6035s a1g 11 6035s a1u 0 6035s a2g 0 6035s a2u 11 6035s b1g 1 6035s b1u 1 6035s b2g 1 6035s b2u 1 6035s eg 10 6035s eu 10 6035s 6035s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb0b205dc] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb0b2933a] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb0a805b2] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb0a82d78] 6035s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb0918bda] 6035s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0913301e] 6035s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa09137468] 6035s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa090ca4f4] 6035s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa090cac34] 6035s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa090515dc] 6035s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa06c7d200] 6035s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa06c60a38] 6035s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa069ed6ce] 6035s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa0671b4ca] 6035s /usr/bin/nwchem.mpich(+0x211068) [0x2aa06691068] 6035s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa064bc4b4] 6035s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa064be0b8] 6035s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa065f8dc4] 6035s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa064beefe] 6035s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa064aa85c] 6035s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0649f982] 6035s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0649ff32] 6035s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffaf82baac] 6035s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffaf82bbae] 6035s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0649db10] 6035s internal ABORT - process 0 6035s 6035s Running tests/n2_ccsd/n2_ccsd 6035s 6035s cleaning scratch 6035s copying input and verified output files 6035s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6035s 6035s NWChem execution failed 6035s Symmetry information 6035s -------------------- 6035s 6035s Group name D2h 6035s Group number 26 6035s Group order 8 6035s No. of unique centers 1 6035s 6035s Symmetry unique atoms 6035s 6035s 1 6035s 6035s NWChem SCF Module 6035s ----------------- 6035s 6035s 6035s 6035s ao basis = "ao basis" 6035s functions = 28 6035s atoms = 2 6035s closed shells = 7 6035s open shells = 0 6035s charge = 0.00 6035s wavefunction = RHF 6035s input vectors = atomic 6035s output vectors = ./n2.movecs 6035s use symmetry = T 6035s symmetry adapt = T 6035s lock orbitals = T 6035s 6035s 6035s Summary of "ao basis" -> "ao basis" (spherical) 6035s ------------------------------------------------------------------------------ 6035s Tag Description Shells Functions and Types 6035s ---------------- ------------------------------ ------ --------------------- 6035s n cc-pvdz 6 14 3s2p1d 6035s 6035s 6035s Symmetry analysis of basis 6035s -------------------------- 6035s 6035s ag 7 6035s au 1 6035s b1g 1 6035s b1u 7 6035s b2g 3 6035s b2u 3 6035s b3g 3 6035s b3u 3 6035s 6035s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffb35205dc] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffb352933a] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffb34805b2] 6035s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffb3482d78] 6035s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffb3318bda] 6035s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa3d8b301e] 6035s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa3d8b7468] 6035s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa3d84a4f4] 6035s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3d84ac34] 6035s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa3d7d15dc] 6035s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3b3fd200] 6035s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3b3e0a38] 6035s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3b16d6ce] 6035s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3b16a4fe] 6035s /usr/bin/nwchem.mpich(+0xe37a4) [0x2aa3ace37a4] 6035s /usr/bin/nwchem.mpich(+0x3c68a) [0x2aa3ac3c68a] 6035s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa3ac3e0b8] 6035s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa3ad78dc4] 6035s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa3ac3eefe] 6035s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa3ac2a85c] 6035s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3ac1f982] 6035s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3ac1ff32] 6035s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffb222baac] 6035s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffb222bbae] 6035s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3ac1db10] 6035s internal ABORT - process 0 6035s 6035s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 6035s 6035s cleaning scratch 6035s copying input and verified output files 6035s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6035s 6036s NWChem execution failed 6036s 4 P 1.04600000E+00 0.508728 6036s 6036s 5 P 2.75300000E-01 1.000000 6036s 6036s 6 D 1.18500000E+00 1.000000 6036s 6036s 6036s 6036s Summary of "ao basis" -> "" (spherical) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s H cc-pVDZ 3 5 2s1p 6036s O cc-pVDZ 6 14 3s2p1d 6036s 6036s 6036s NWChem SCF Module 6036s ----------------- 6036s 6036s 6036s 6036s ao basis = "ao basis" 6036s functions = 24 6036s atoms = 3 6036s closed shells = 5 6036s open shells = 0 6036s charge = 0.00 6036s wavefunction = RHF 6036s input vectors = atomic 6036s output vectors = ./tce_ccsd_t_h2o.movecs 6036s use symmetry = T 6036s symmetry adapt = T 6036s 6036s 6036s Summary of "ao basis" -> "ao basis" (spherical) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s H cc-pVDZ 3 5 2s1p 6036s O cc-pVDZ 6 14 3s2p1d 6036s 6036s 6036s Symmetry analysis of basis 6036s -------------------------- 6036s 6036s a1 11 6036s a2 2 6036s b1 7 6036s b2 4 6036s 6036s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffbd0205dc] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffbd02933a] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffbcf805b2] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffbcf82d78] 6036s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffbce18bda] 6036s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa243b301e] 6036s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa243b7468] 6036s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa2434a4f4] 6036s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2434ac34] 6036s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa242d15dc] 6036s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa21efd200] 6036s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa21ee0a38] 6036s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa21c6d6ce] 6036s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa21c6a4fe] 6036s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa22adaf60] 6036s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa22a845b4] 6036s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa2173a1e8] 6036s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2173bae8] 6036s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa2172a720] 6036s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2171f982] 6036s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2171ff32] 6036s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffbbd2baac] 6036s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffbbd2bbae] 6036s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2171db10] 6036s internal ABORT - process 0 6036s 6036s Running tests/tddft_h2o/tddft_h2o 6036s 6036s cleaning scratch 6036s copying input and verified output files 6036s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6036s 6036s NWChem execution failed 6036s 6 D 8.00000000E-01 1.000000 6036s 6036s H (Hydrogen) 6036s ------------ 6036s Exponent Coefficients 6036s -------------- --------------------------------------------------------- 6036s 1 S 1.87311370E+01 0.033495 6036s 1 S 2.82539370E+00 0.234727 6036s 1 S 6.40121700E-01 0.813757 6036s 6036s 2 S 1.61277800E-01 1.000000 6036s 6036s 3 P 1.10000000E+00 1.000000 6036s 6036s 6036s 6036s Summary of "ao basis" -> "" (cartesian) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s O 6-31G** 6 15 3s2p1d 6036s H 6-31G** 3 5 2s1p 6036s 6036s 6036s 6036s NWChem DFT Module 6036s ----------------- 6036s 6036s 6036s TDDFT H2O B3LYP/6-31G** QA TEST 6036s 6036s 6036s 6036s 6036s Summary of "ao basis" -> "ao basis" (cartesian) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s O 6-31G** 6 15 3s2p1d 6036s H 6-31G** 3 5 2s1p 6036s 6036s 6036s Symmetry analysis of basis 6036s -------------------------- 6036s 6036s a1 12 6036s a2 2 6036s b1 7 6036s b2 4 6036s 6036s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa0f205dc] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa0f2933a] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa0e805b2] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa0e82d78] 6036s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa0d18bda] 6036s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa0ca3301e] 6036s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa0ca37468] 6036s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa0c9ca4f4] 6036s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0c9cac34] 6036s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa0c9515dc] 6036s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa0a57d200] 6036s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa0a560a38] 6036s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa0a2ed6ce] 6036s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa0a01b4ca] 6036s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa0a01bbf8] 6036s /usr/bin/nwchem.mpich(+0x21124c) [0x2aa09f9124c] 6036s /usr/bin/nwchem.mpich(+0x3a1ac) [0x2aa09dba1ac] 6036s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa09dbbae8] 6036s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa09daa720] 6036s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa09d9f982] 6036s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa09d9ff32] 6036s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff9fc2baac] 6036s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff9fc2bbae] 6036s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa09d9db10] 6036s internal ABORT - process 0 6036s 6036s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 6036s 6036s cleaning scratch 6036s copying input and verified output files 6036s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6036s 6036s NWChem execution failed 6036s 4 6036s dimer 6036s H -0.38000000 0.00000000 0.00000000 6036s H 0.38000000 0.00000000 0.00000000 6036s H -0.38000000 0.00000000 2.00000000 6036s H 0.38000000 0.00000000 2.00000000 6036s 6036s library name resolved from: environment 6036s library file name is: 6036s 6036s Basis "ao basis" -> "" (cartesian) 6036s ----- 6036s H (Hydrogen) 6036s ------------ 6036s Exponent Coefficients 6036s -------------- --------------------------------------------------------- 6036s 1 S 1.30100000E+01 0.019685 6036s 1 S 1.96200000E+00 0.137977 6036s 1 S 4.44600000E-01 0.478148 6036s 6036s 2 S 1.22000000E-01 1.000000 6036s 6036s 3 P 7.27000000E-01 1.000000 6036s 6036s 6036s 6036s Summary of "ao basis" -> "" (cartesian) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s H cc-pvdz 3 5 2s1p 6036s 6036s 6036s 6036s NWChem DFT Module 6036s ----------------- 6036s 6036s 6036s Hydrogen dimer fragment charge dynamics 6036s 6036s 6036s 6036s 6036s Summary of "ao basis" -> "ao basis" (cartesian) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s H cc-pvdz 3 5 2s1p 6036s 6036s 6036s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa13205dc] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa132933a] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa12805b2] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa1282d78] 6036s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa1118bda] 6036s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa08e3301e] 6036s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa08e37468] 6036s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa08dca4f4] 6036s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa08dcac34] 6036s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa08d515dc] 6036s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa0697d200] 6036s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa06960a38] 6036s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa066ed6ce] 6036s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa0641b4ca] 6036s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa0641bbf8] 6036s /usr/bin/nwchem.mpich(+0x3a0f8) [0x2aa061ba0f8] 6036s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa061bbae8] 6036s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa061aa720] 6036s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa0619f982] 6036s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0619ff32] 6036s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa002baac] 6036s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa002bbae] 6036s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa0619db10] 6036s internal ABORT - process 0 6036s 6036s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 6036s 6036s cleaning scratch 6036s copying input and verified output files 6036s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6036s 6036s NWChem execution failed 6036s 2 S 5.02500000E+00 -0.116955 6036s 2 S 1.01300000E+00 0.557368 6036s 6036s 3 S 3.02300000E-01 1.000000 6036s 6036s 4 P 1.77000000E+01 0.043018 6036s 4 P 3.85400000E+00 0.228913 6036s 4 P 1.04600000E+00 0.508728 6036s 6036s 5 P 2.75300000E-01 1.000000 6036s 6036s 6 D 1.18500000E+00 1.000000 6036s 6036s 6036s 6036s Summary of "ao basis" -> "ao basis" (spherical) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s O cc-pvdz 6 14 3s2p1d 6036s 6036s 6036s NWChem SCF Module 6036s ----------------- 6036s 6036s 6036s tce_eaccsd_ozone 6036s 6036s 6036s 6036s ao basis = "ao basis" 6036s functions = 42 6036s atoms = 3 6036s closed shells = 12 6036s open shells = 0 6036s charge = 0.00 6036s wavefunction = RHF 6036s input vectors = atomic 6036s output vectors = ./tce_eaccsd_ozone.movecs 6036s use symmetry = F 6036s symmetry adapt = F 6036s 6036s 6036s Summary of "ao basis" -> "ao basis" (spherical) 6036s ------------------------------------------------------------------------------ 6036s Tag Description Shells Functions and Types 6036s ---------------- ------------------------------ ------ --------------------- 6036s O cc-pvdz 6 14 3s2p1d 6036s 6036s 6036s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8d7205dc] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8d72933a] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8d6805b2] 6036s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8d682d78] 6036s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8d518bda] 6036s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa153b301e] 6036s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa153b7468] 6036s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1534a4f4] 6036s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1534ac34] 6036s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa152d15dc] 6036s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa12efd200] 6036s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa12ee0a38] 6036s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa12c6d6ce] 6036s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa12c6a4fe] 6036s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa13adaf60] 6036s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa13a845b4] 6036s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa1273a1e8] 6036s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1273bae8] 6036s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa1272a720] 6036s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1271f982] 6036s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1271ff32] 6036s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8c42baac] 6036s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8c42bbae] 6036s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1271db10] 6036s internal ABORT - process 0 6036s 6036s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 6036s 6036s cleaning scratch 6036s copying input and verified output files 6036s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6036s 6037s NWChem execution failed 6037s 2 S 6.35600000E+00 -0.112327 6037s 2 S 1.31600000E+00 0.562814 6037s 6037s 3 S 3.89700000E-01 1.000000 6037s 6037s 4 P 2.26700000E+01 0.044878 6037s 4 P 4.97700000E+00 0.235718 6037s 4 P 1.34700000E+00 0.508521 6037s 6037s 5 P 3.47100000E-01 1.000000 6037s 6037s 6 D 1.64000000E+00 1.000000 6037s 6037s 6037s 6037s Summary of "ao basis" -> "ao basis" (spherical) 6037s ------------------------------------------------------------------------------ 6037s Tag Description Shells Functions and Types 6037s ---------------- ------------------------------ ------ --------------------- 6037s F cc-pvdz 6 14 3s2p1d 6037s 6037s 6037s NWChem SCF Module 6037s ----------------- 6037s 6037s 6037s tce_ipccsd_f2 6037s 6037s 6037s 6037s ao basis = "ao basis" 6037s functions = 28 6037s atoms = 2 6037s closed shells = 9 6037s open shells = 0 6037s charge = 0.00 6037s wavefunction = RHF 6037s input vectors = atomic 6037s output vectors = ./tce_ipccsd_f2.movecs 6037s use symmetry = F 6037s symmetry adapt = F 6037s 6037s 6037s Summary of "ao basis" -> "ao basis" (spherical) 6037s ------------------------------------------------------------------------------ 6037s Tag Description Shells Functions and Types 6037s ---------------- ------------------------------ ------ --------------------- 6037s F cc-pvdz 6 14 3s2p1d 6037s 6037s 6037s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6037s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa95205dc] 6037s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa952933a] 6037s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa94805b2] 6037s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa9482d78] 6037s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa9318bda] 6037s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1793301e] 6037s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa17937468] 6037s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa178ca4f4] 6037s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa178cac34] 6037s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa178515dc] 6037s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1547d200] 6037s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa15460a38] 6037s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa151ed6ce] 6037s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa151ea4fe] 6037s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa1605af60] 6037s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa160045b4] 6037s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa14cba1e8] 6037s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa14cbbae8] 6037s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa14caa720] 6037s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa14c9f982] 6037s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa14c9ff32] 6037s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa822baac] 6037s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa822bbae] 6037s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa14c9db10] 6037s internal ABORT - process 0 6037s 6037s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 6037s 6037s cleaning scratch 6037s copying input and verified output files 6037s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6037s 6038s NWChem execution failed 6038s 10 D 1.64000000E+00 1.000000 6038s 6038s 11 D 4.64000000E-01 1.000000 6038s 6038s 12 D 1.31000000E-01 1.000000 6038s 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s H d-aug-cc-pvdz 7 13 4s3p 6038s F d-aug-cc-pvdz 12 32 5s4p3d 6038s 6038s 6038s NWChem SCF Module 6038s ----------------- 6038s 6038s 6038s 6038s ao basis = "ao basis" 6038s functions = 45 6038s atoms = 2 6038s closed shells = 5 6038s open shells = 0 6038s charge = 0.00 6038s wavefunction = RHF 6038s input vectors = atomic 6038s output vectors = ./tce_hyperpolar_ccsd_small.movecs 6038s use symmetry = T 6038s symmetry adapt = T 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s H d-aug-cc-pvdz 7 13 4s3p 6038s F d-aug-cc-pvdz 12 32 5s4p3d 6038s 6038s 6038s Symmetry analysis of basis 6038s -------------------------- 6038s 6038s a1 22 6038s a2 3 6038s b1 10 6038s b2 10 6038s 6038s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff981205dc] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff9812933a] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff980805b2] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff98082d78] 6038s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff97f18bda] 6038s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa40e3301e] 6038s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa40e37468] 6038s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa40dca4f4] 6038s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa40dcac34] 6038s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa40d515dc] 6038s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3e97d200] 6038s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3e960a38] 6038s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3e6ed6ce] 6038s /usr/bin/nwchem.mpich(+0x56a4fe) [0x2aa3e6ea4fe] 6038s /usr/bin/nwchem.mpich(+0x13daf60) [0x2aa3f55af60] 6038s /usr/bin/nwchem.mpich(+0x13845b4) [0x2aa3f5045b4] 6038s /usr/bin/nwchem.mpich(+0x3a1e8) [0x2aa3e1ba1e8] 6038s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3e1bbae8] 6038s /usr/bin/nwchem.mpich(+0x2a720) [0x2aa3e1aa720] 6038s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3e19f982] 6038s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3e19ff32] 6038s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff96e2baac] 6038s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff96e2bbae] 6038s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3e19db10] 6038s internal ABORT - process 0 6038s 6038s Running tests/mp2_scs_n2/mp2_scs_n2 6038s 6038s cleaning scratch 6038s copying input and verified output files 6038s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6038s 6038s NWChem execution failed 6038s 6038s Nuclear Dipole moment (a.u.) 6038s ---------------------------- 6038s X Y Z 6038s ---------------- ---------------- ---------------- 6038s 0.0000000000 0.0000000000 0.0000000000 6038s 6038s Symmetry information 6038s -------------------- 6038s 6038s Group name D4h 6038s Group number 28 6038s Group order 16 6038s No. of unique centers 1 6038s 6038s Symmetry unique atoms 6038s 6038s 1 6038s 6038s 6038s NWChem DFT Module 6038s ----------------- 6038s 6038s 6038s SCS MP2 https://doi.org/10.1063/1.1569242 6038s 6038s 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s n user specified 9 19 5s3p1d 6038s 6038s 6038s Symmetry analysis of basis 6038s -------------------------- 6038s 6038s a1g 9 6038s a1u 0 6038s a2g 0 6038s a2u 9 6038s b1g 1 6038s b1u 1 6038s b2g 1 6038s b2u 1 6038s eg 8 6038s eu 8 6038s 6038s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff86e205dc] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff86e2933a] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff86d805b2] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff86d82d78] 6038s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff86c18bda] 6038s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa4103301e] 6038s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa41037468] 6038s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa40fca4f4] 6038s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa40fcac34] 6038s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa40f515dc] 6038s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa3eb7d200] 6038s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa3eb60a38] 6038s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa3e8ed6ce] 6038s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa3e61b4ca] 6038s /usr/bin/nwchem.mpich(+0x211068) [0x2aa3e591068] 6038s /usr/bin/nwchem.mpich(+0x3c4b4) [0x2aa3e3bc4b4] 6038s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa3e3be0b8] 6038s /usr/bin/nwchem.mpich(+0x178dc4) [0x2aa3e4f8dc4] 6038s /usr/bin/nwchem.mpich(+0x3eefe) [0x2aa3e3beefe] 6038s /usr/bin/nwchem.mpich(+0x2a85c) [0x2aa3e3aa85c] 6038s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa3e39f982] 6038s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3e39ff32] 6038s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff85b2baac] 6038s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff85b2bbae] 6038s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa3e39db10] 6038s internal ABORT - process 0 6038s 6038s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 6038s 6038s cleaning scratch 6038s copying input and verified output files 6038s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6038s 6038s NWChem execution failed 6038s 6038s 6038s tddft_input: filename not found; default name will be used 6038s 6038s NWChem DFT Module 6038s ----------------- 6038s 6038s 6038s Unrestricted N2 TDDFT Gradients with BNL/3-21G 6038s 6038s 6038s Basis "ao basis" -> "ao basis" (spherical) 6038s ----- 6038s N (Nitrogen) 6038s ------------ 6038s Exponent Coefficients 6038s -------------- --------------------------------------------------------- 6038s 1 S 2.42766000E+02 0.059866 6038s 1 S 3.64851000E+01 0.352955 6038s 1 S 7.81449000E+00 0.706513 6038s 6038s 2 S 5.42522000E+00 -0.413301 6038s 2 S 1.14915000E+00 1.224420 6038s 6038s 3 P 5.42522000E+00 0.237972 6038s 3 P 1.14915000E+00 0.858953 6038s 6038s 4 S 2.83205000E-01 1.000000 6038s 6038s 5 P 2.83205000E-01 1.000000 6038s 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s N 3-21G 5 9 3s2p 6038s 6038s 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s N 3-21G 5 9 3s2p 6038s 6038s 6038s int_init: cando_txs set to always be F 6038s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ff8bc205dc] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ff8bc2933a] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ff8bb805b2] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ff8bb82d78] 6038s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ff8ba18bda] 6038s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa1fa3301e] 6038s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa1fa37468] 6038s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa1f9ca4f4] 6038s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1f9cac34] 6038s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa1f9515dc] 6038s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa1d57d200] 6038s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa1d560a38] 6038s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa1d2ed6ce] 6038s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa1d01b4ca] 6038s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa1d01bbf8] 6038s /usr/bin/nwchem.mpich(+0x21124c) [0x2aa1cf9124c] 6038s /usr/bin/nwchem.mpich(+0x25d74c) [0x2aa1cfdd74c] 6038s /usr/bin/nwchem.mpich(+0x3c952) [0x2aa1cdbc952] 6038s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1cdbe0b8] 6038s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa1cdaa766] 6038s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa1cd9f982] 6038s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1cd9ff32] 6038s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ff8a92baac] 6038s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ff8a92bbae] 6038s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa1cd9db10] 6038s internal ABORT - process 0 6038s 6038s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 6038s 6038s cleaning scratch 6038s copying input and verified output files 6038s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6038s 6038s NWChem execution failed 6038s 1 S 4.57369510E+02 0.014037 6038s 1 S 1.03948690E+02 0.068843 6038s 1 S 2.92101550E+01 0.232184 6038s 1 S 9.28666300E+00 0.467941 6038s 1 S 3.16392700E+00 0.362312 6038s 6038s 2 S 7.86827240E+00 -0.119332 6038s 2 S 1.88128850E+00 -0.160854 6038s 2 S 5.44249300E-01 1.143456 6038s 6038s 3 P 7.86827240E+00 0.068999 6038s 3 P 1.88128850E+00 0.316424 6038s 3 P 5.44249300E-01 0.744308 6038s 6038s 4 S 1.68714400E-01 1.000000 6038s 6038s 5 P 1.68714400E-01 1.000000 6038s 6038s H (Hydrogen) 6038s ------------ 6038s Exponent Coefficients 6038s -------------- --------------------------------------------------------- 6038s 1 S 1.87311370E+01 0.033495 6038s 1 S 2.82539370E+00 0.234727 6038s 1 S 6.40121700E-01 0.813757 6038s 6038s 2 S 1.61277800E-01 1.000000 6038s 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s O 6-31G 5 9 3s2p 6038s C 6-31G 5 9 3s2p 6038s H 6-31G 2 2 2s 6038s 6038s 6038s 6038s 6038s Summary of "ao basis" -> "ao basis" (spherical) 6038s ------------------------------------------------------------------------------ 6038s Tag Description Shells Functions and Types 6038s ---------------- ------------------------------ ------ --------------------- 6038s O 6-31G 5 9 3s2p 6038s C 6-31G 5 9 3s2p 6038s H 6-31G 2 2 2s 6038s 6038s 6038s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x3205dc) [0x3ffa66205dc] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x32933a) [0x3ffa662933a] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x2805b2) [0x3ffa65805b2] 6038s /lib/s390x-linux-gnu/libmpich.so.12(+0x282d78) [0x3ffa6582d78] 6038s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0xaba) [0x3ffa6418bda] 6038s /usr/bin/nwchem.mpich(+0x2cb301e) [0x2aa2313301e] 6038s /usr/bin/nwchem.mpich(+0x2cb7468) [0x2aa23137468] 6038s /usr/bin/nwchem.mpich(+0x2c4a4f4) [0x2aa230ca4f4] 6038s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa230cac34] 6038s /usr/bin/nwchem.mpich(+0x2bd15dc) [0x2aa230515dc] 6038s /usr/bin/nwchem.mpich(+0x7fd200) [0x2aa20c7d200] 6038s /usr/bin/nwchem.mpich(+0x7e0a38) [0x2aa20c60a38] 6038s /usr/bin/nwchem.mpich(+0x56d6ce) [0x2aa209ed6ce] 6038s /usr/bin/nwchem.mpich(+0x29b4ca) [0x2aa2071b4ca] 6038s /usr/bin/nwchem.mpich(+0x29bbf8) [0x2aa2071bbf8] 6038s /usr/bin/nwchem.mpich(+0x21124c) [0x2aa2069124c] 6038s /usr/bin/nwchem.mpich(+0x25d74c) [0x2aa206dd74c] 6038s /usr/bin/nwchem.mpich(+0x3c952) [0x2aa204bc952] 6038s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa204be0b8] 6038s /usr/bin/nwchem.mpich(+0x2a766) [0x2aa204aa766] 6038s /usr/bin/nwchem.mpich(+0x1f982) [0x2aa2049f982] 6038s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2049ff32] 6038s /lib/s390x-linux-gnu/libc.so.6(+0x2baac) [0x3ffa532baac] 6038s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xae) [0x3ffa532bbae] 6038s /usr/bin/nwchem.mpich(+0x1db10) [0x2aa2049db10] 6038s internal ABORT - process 0 6038s 6038s Running tests/water/water_md 6038s 6038s cleaning scratch 6038s copying input and verified output files 6038s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6038s 6039s cat: /tmp/autopkgtest.KBdClA/build.pOb/src/QA/testoutputs/water_md.err: No such file or directory 6039s NWChem execution failed 6039s Compressebility 4.53000E-10 m**2/N 6039s 6039s Leap-frog integration 6039s 6039s Maximum number of solvent SHAKE iterations 100, solvent SHAKE tolerance 0.000001 nm 6039s Maximum number of solute SHAKE iterations 100, solute SHAKE tolerance 0.000001 nm 6039s 6039s Frequency update pair lists 10 6039s Frequency removal overall motion 0 6039s Frequency solute centering 0 6039s Frequency printing step information 10 6039s Frequency printing statistical information 100 6039s Frequency recording restart file 1000 6039s Frequency recording system coordinates 0 6039s Frequency recording solute coordinates 0 6039s Frequency recording system velocities 0 6039s Frequency recording solute velocities 0 6039s Frequency recording system forces 0 6039s Frequency recording solute forces 0 6039s 6039s LOAD BALANCING 6039s 6039s Redistribution of inter-processor box pairs: retry 10 6039s Resizing of processor domains: smallest scaling 0.750000 6039s 6039s Load balancing frequency 1 6039s 6039s Load balancing based on last synchronization time 6039s 6039s Distribution information 6039s 6039s Short range cutoff 0.900000 6039s Segment size 0.000000 6039s Long range cutoff 0.900000 6039s Box size rbox 0.000000 6039s 6039s Box dimension 1.864436 1.864436 1.864436 6039s 6039s Initial cell size 0.900000 6039s 6039s Initial cell distribution 2 2 2 6039s Final cell distribution 2 2 2 6039s 6039s Minimum cell size 0.900000 0.900000 0.900000 6039s 6039s ARRAY DIMENSION INFORMATION 6039s 6039s Number cells per processor: 8 6039s Number of buffer cells: 6 6039s Total number of cells: 8 6039s 6039s Running tests/water/water_pme 6039s 6039s cleaning scratch 6039s copying input and verified output files 6039s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 6039s 6039s NWChem execution failed 6039s Cutoff radius long range 1.000000 nm 6039s 6039s Leap-frog integration 6039s 6039s Maximum number of solvent SHAKE iterations 100, solvent SHAKE tolerance 0.000001 nm 6039s Maximum number of solute SHAKE iterations 100, solute SHAKE tolerance 0.000001 nm 6039s 6039s Frequency update pair lists 1 6039s Frequency update long range forces 1 6039s Frequency removal overall motion 0 6039s Frequency solute centering 0 6039s Frequency printing step information 1 6039s Frequency printing statistical information 10 6039s Frequency recording restart file 0 6039s Frequency recording system coordinates 0 6039s Frequency recording solute coordinates 0 6039s Frequency recording system velocities 0 6039s Frequency recording solute velocities 0 6039s Frequency recording system forces 0 6039s Frequency recording solute forces 0 6039s 6039s LOAD BALANCING 6039s 6039s Redistribution of inter-processor box pairs 6039s 6039s Load balancing frequency 1 6039s 6039s Load balancing based on last synchronization time 6039s 6039s Distribution information 6039s 6039s Short range cutoff 1.000000 6039s Segment size 0.000000 6039s Long range cutoff 1.000000 6039s Box size rbox 0.000000 6039s 6039s Box dimension 1.864436 1.864436 1.864436 6039s 6039s Initial cell size 1.000000 6039s 6039s Initial cell distribution 1 1 1 6039s Final cell distribution 1 1 1 6039s 6039s Minimum cell size 1.000000 1.000000 1.000000 6039s 6039s ARRAY DIMENSION INFORMATION 6039s 6039s Number cells per processor: 1 6039s Number of buffer cells: 6 6039s Total number of cells: 1 6039s cat: /tmp/autopkgtest.KBdClA/build.pOb/src/QA/testoutputs/water_pme.err: No such file or directory 6039s 6039s Failed 6039s autopkgtest [15:01:52]: test testsuite-mpich: -----------------------] 6040s autopkgtest [15:01:53]: test testsuite-mpich: - - - - - - - - - - results - - - - - - - - - - 6040s testsuite-mpich FAIL non-zero exit status 46 6040s autopkgtest [15:01:53]: @@@@@@@@@@@@@@@@@@@@ summary 6040s testsuite.sh PASS 6040s testsuite-openmpi PASS 6040s testsuite-mpich FAIL non-zero exit status 46 6063s Creating nova instance adt-noble-s390x-nwchem-20240321-132113-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-s390x-server-20240321.img (UUID f7ee8f0f-480f-4014-94f0-3be2a19e259d)... 6063s Creating nova instance adt-noble-s390x-nwchem-20240321-132113-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-s390x-server-20240321.img (UUID f7ee8f0f-480f-4014-94f0-3be2a19e259d)... 6063s Creating nova instance adt-noble-s390x-nwchem-20240321-132113-juju-7f2275-prod-proposed-migration-environment-2 from image adt/ubuntu-noble-s390x-server-20240321.img (UUID f7ee8f0f-480f-4014-94f0-3be2a19e259d)...