0s autopkgtest [12:58:53]: starting date and time: 2024-11-06 12:58:53+0000 0s autopkgtest [12:58:53]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [12:58:53]: host juju-7f2275-prod-proposed-migration-environment-14; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work._5o64z87/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:nwchem,src:openmpi --apt-upgrade nwchem --timeout-short=300 --timeout-copy=20000 --timeout-test=20000 --timeout-build=20000 '--env=ADT_TEST_TRIGGERS=nwchem/7.2.3-6 openmpi/5.0.5-3' -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-big-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-14@bos03-s390x-8.secgroup --name adt-plucky-s390x-nwchem-20241106-125852-juju-7f2275-prod-proposed-migration-environment-14-2209a427-060e-446d-9586-9038d9fc9f3d --image adt/ubuntu-plucky-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-14 --net-id=net_prod-proposed-migration-s390x -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 89s autopkgtest [13:00:22]: testbed dpkg architecture: s390x 90s autopkgtest [13:00:23]: testbed apt version: 2.9.8 90s autopkgtest [13:00:23]: @@@@@@@@@@@@@@@@@@@@ test bed setup 90s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 91s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 91s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [175 kB] 91s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [1652 kB] 91s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [19.4 kB] 91s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [223 kB] 91s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [1252 kB] 91s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [18.7 kB] 91s Fetched 3420 kB in 1s (3367 kB/s) 91s Reading package lists... 93s Reading package lists... 94s Building dependency tree... 94s Reading state information... 94s Calculating upgrade... 94s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 94s Reading package lists... 94s Building dependency tree... 94s Reading state information... 94s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 95s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 95s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 95s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 95s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 95s Reading package lists... 95s Reading package lists... 96s Building dependency tree... 96s Reading state information... 96s Calculating upgrade... 96s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 96s Reading package lists... 96s Building dependency tree... 96s Reading state information... 96s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 99s autopkgtest [13:00:32]: testbed running kernel: Linux 6.11.0-8-generic #8-Ubuntu SMP Mon Sep 16 12:49:35 UTC 2024 99s autopkgtest [13:00:32]: @@@@@@@@@@@@@@@@@@@@ apt-source nwchem 110s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/universe nwchem 7.2.3-6 (dsc) [2838 B] 110s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe nwchem 7.2.3-6 (tar) [168 MB] 110s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/universe nwchem 7.2.3-6 (diff) [560 kB] 110s gpgv: Signature made Tue Nov 5 23:14:48 2024 UTC 110s gpgv: using RSA key 23C9A93E585819E9126D0A36573EF1E4BD5A01FA 110s gpgv: issuer "dparsons@debian.org" 110s gpgv: Can't check signature: No public key 110s dpkg-source: warning: cannot verify inline signature for ./nwchem_7.2.3-6.dsc: no acceptable signature found 139s autopkgtest [13:01:12]: testing package nwchem version 7.2.3-6 140s autopkgtest [13:01:13]: build not needed 200s autopkgtest [13:02:13]: test testsuite.sh: preparing testbed 202s Reading package lists... 202s Building dependency tree... 202s Reading state information... 202s Starting pkgProblemResolver with broken count: 0 202s Starting 2 pkgProblemResolver with broken count: 0 202s Done 202s The following additional packages will be installed: 202s libblas3 libevent-pthreads-2.1-7t64 libfabric1 libgfortran5 libhwloc-plugins 202s libhwloc15 liblapack3 libmunge2 libopenmpi3t64 libpciaccess0 libpmix2t64 202s librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 mpi-default-bin nwchem 202s nwchem-data nwchem-openmpi ocl-icd-libopencl1 openmpi-bin openmpi-common 202s Suggested packages: 202s scalapack-doc opencl-icd gfortran | fortran-compiler 202s The following NEW packages will be installed: 202s autopkgtest-satdep libblas3 libevent-pthreads-2.1-7t64 libfabric1 202s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3t64 202s libpciaccess0 libpmix2t64 librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 202s mpi-default-bin nwchem nwchem-data nwchem-openmpi ocl-icd-libopencl1 202s openmpi-bin openmpi-common 202s 0 upgraded, 22 newly installed, 0 to remove and 0 not upgraded. 202s Need to get 29.5 MB/29.5 MB of archives. 202s After this operation, 149 MB of additional disk space will be used. 202s Get:1 /tmp/autopkgtest.YIAy2p/1-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [756 B] 202s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libblas3 s390x 3.12.0-3build2 [238 kB] 203s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libevent-pthreads-2.1-7t64 s390x 2.1.12-stable-10 [7870 B] 203s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x librdmacm1t64 s390x 52.0-2ubuntu1 [73.8 kB] 203s Get:5 http://ftpmaster.internal/ubuntu plucky/universe s390x libfabric1 s390x 1.17.0-3ubuntu1 [558 kB] 203s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 14.2.0-7ubuntu1 [587 kB] 203s Get:7 http://ftpmaster.internal/ubuntu plucky/universe s390x libhwloc15 s390x 2.11.0-2 [175 kB] 203s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x liblapack3 s390x 3.12.0-3build2 [2953 kB] 203s Get:9 http://ftpmaster.internal/ubuntu plucky/universe s390x libmunge2 s390x 0.5.15-4build1 [15.6 kB] 203s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libpciaccess0 s390x 0.17-3build1 [19.0 kB] 203s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu4 [12.7 kB] 203s Get:12 http://ftpmaster.internal/ubuntu plucky/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1build1 [41.1 kB] 203s Get:13 http://ftpmaster.internal/ubuntu plucky/universe s390x libhwloc-plugins s390x 2.11.0-2 [16.1 kB] 203s Get:14 http://ftpmaster.internal/ubuntu plucky/universe s390x libpmix2t64 s390x 5.0.3-2 [718 kB] 203s Get:15 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x libopenmpi3t64 s390x 5.0.5-3 [2102 kB] 203s Get:16 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x openmpi-common all 5.0.5-3 [95.6 kB] 203s Get:17 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x openmpi-bin s390x 5.0.5-3 [155 kB] 203s Get:18 http://ftpmaster.internal/ubuntu plucky/universe s390x mpi-default-bin s390x 1.17 [2296 B] 203s Get:19 http://ftpmaster.internal/ubuntu plucky/universe s390x libscalapack-openmpi2.2 s390x 2.2.1-3.1ubuntu2 [1953 kB] 203s Get:20 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem-data all 7.2.3-6 [6078 kB] 203s Get:21 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem-openmpi s390x 7.2.3-6 [13.6 MB] 204s Get:22 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem all 7.2.3-6 [17.9 kB] 204s Fetched 29.5 MB in 2s (19.3 MB/s) 204s Selecting previously unselected package libblas3:s390x. 204s (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 ... 55483 files and directories currently installed.) 204s Preparing to unpack .../00-libblas3_3.12.0-3build2_s390x.deb ... 204s Unpacking libblas3:s390x (3.12.0-3build2) ... 204s Selecting previously unselected package libevent-pthreads-2.1-7t64:s390x. 204s Preparing to unpack .../01-libevent-pthreads-2.1-7t64_2.1.12-stable-10_s390x.deb ... 204s Unpacking libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10) ... 204s Selecting previously unselected package librdmacm1t64:s390x. 204s Preparing to unpack .../02-librdmacm1t64_52.0-2ubuntu1_s390x.deb ... 204s Unpacking librdmacm1t64:s390x (52.0-2ubuntu1) ... 204s Selecting previously unselected package libfabric1:s390x. 204s Preparing to unpack .../03-libfabric1_1.17.0-3ubuntu1_s390x.deb ... 204s Unpacking libfabric1:s390x (1.17.0-3ubuntu1) ... 204s Selecting previously unselected package libgfortran5:s390x. 204s Preparing to unpack .../04-libgfortran5_14.2.0-7ubuntu1_s390x.deb ... 204s Unpacking libgfortran5:s390x (14.2.0-7ubuntu1) ... 204s Selecting previously unselected package libhwloc15:s390x. 204s Preparing to unpack .../05-libhwloc15_2.11.0-2_s390x.deb ... 204s Unpacking libhwloc15:s390x (2.11.0-2) ... 204s Selecting previously unselected package liblapack3:s390x. 204s Preparing to unpack .../06-liblapack3_3.12.0-3build2_s390x.deb ... 204s Unpacking liblapack3:s390x (3.12.0-3build2) ... 204s Selecting previously unselected package libmunge2:s390x. 204s Preparing to unpack .../07-libmunge2_0.5.15-4build1_s390x.deb ... 204s Unpacking libmunge2:s390x (0.5.15-4build1) ... 204s Selecting previously unselected package libpciaccess0:s390x. 204s Preparing to unpack .../08-libpciaccess0_0.17-3build1_s390x.deb ... 204s Unpacking libpciaccess0:s390x (0.17-3build1) ... 204s Selecting previously unselected package libxnvctrl0:s390x. 204s Preparing to unpack .../09-libxnvctrl0_510.47.03-0ubuntu4_s390x.deb ... 204s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu4) ... 204s Selecting previously unselected package ocl-icd-libopencl1:s390x. 204s Preparing to unpack .../10-ocl-icd-libopencl1_2.3.2-1build1_s390x.deb ... 204s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1build1) ... 204s Selecting previously unselected package libhwloc-plugins:s390x. 204s Preparing to unpack .../11-libhwloc-plugins_2.11.0-2_s390x.deb ... 204s Unpacking libhwloc-plugins:s390x (2.11.0-2) ... 204s Selecting previously unselected package libpmix2t64:s390x. 204s Preparing to unpack .../12-libpmix2t64_5.0.3-2_s390x.deb ... 204s Unpacking libpmix2t64:s390x (5.0.3-2) ... 204s Selecting previously unselected package libopenmpi3t64:s390x. 204s Preparing to unpack .../13-libopenmpi3t64_5.0.5-3_s390x.deb ... 204s Unpacking libopenmpi3t64:s390x (5.0.5-3) ... 204s Selecting previously unselected package openmpi-common. 204s Preparing to unpack .../14-openmpi-common_5.0.5-3_all.deb ... 204s Unpacking openmpi-common (5.0.5-3) ... 204s Selecting previously unselected package openmpi-bin. 204s Preparing to unpack .../15-openmpi-bin_5.0.5-3_s390x.deb ... 204s Unpacking openmpi-bin (5.0.5-3) ... 204s Selecting previously unselected package mpi-default-bin. 204s Preparing to unpack .../16-mpi-default-bin_1.17_s390x.deb ... 204s Unpacking mpi-default-bin (1.17) ... 204s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 204s Preparing to unpack .../17-libscalapack-openmpi2.2_2.2.1-3.1ubuntu2_s390x.deb ... 204s Unpacking libscalapack-openmpi2.2:s390x (2.2.1-3.1ubuntu2) ... 205s Selecting previously unselected package nwchem-data. 205s Preparing to unpack .../18-nwchem-data_7.2.3-6_all.deb ... 205s Unpacking nwchem-data (7.2.3-6) ... 205s Selecting previously unselected package nwchem-openmpi. 205s Preparing to unpack .../19-nwchem-openmpi_7.2.3-6_s390x.deb ... 205s Unpacking nwchem-openmpi (7.2.3-6) ... 205s Selecting previously unselected package nwchem. 205s Preparing to unpack .../20-nwchem_7.2.3-6_all.deb ... 205s Unpacking nwchem (7.2.3-6) ... 205s Selecting previously unselected package autopkgtest-satdep. 205s Preparing to unpack .../21-1-autopkgtest-satdep.deb ... 205s Unpacking autopkgtest-satdep (0) ... 205s Setting up libpciaccess0:s390x (0.17-3build1) ... 205s Setting up libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10) ... 205s Setting up nwchem-data (7.2.3-6) ... 205s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu4) ... 205s Setting up libblas3:s390x (3.12.0-3build2) ... 205s 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 205s Setting up libmunge2:s390x (0.5.15-4build1) ... 205s Setting up libhwloc15:s390x (2.11.0-2) ... 205s Setting up libgfortran5:s390x (14.2.0-7ubuntu1) ... 205s Setting up ocl-icd-libopencl1:s390x (2.3.2-1build1) ... 205s Setting up openmpi-common (5.0.5-3) ... 205s Setting up librdmacm1t64:s390x (52.0-2ubuntu1) ... 205s Setting up libfabric1:s390x (1.17.0-3ubuntu1) ... 205s Setting up liblapack3:s390x (3.12.0-3build2) ... 205s 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 205s Setting up libhwloc-plugins:s390x (2.11.0-2) ... 205s Setting up libpmix2t64:s390x (5.0.3-2) ... 205s Setting up libopenmpi3t64:s390x (5.0.5-3) ... 205s Setting up openmpi-bin (5.0.5-3) ... 205s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 205s update-alternatives: warning: skip creation of /usr/share/man/man1/mpirun.1.gz because associated file /usr/share/man/man1/mpirun.openmpi.1.gz (of link group mpirun) doesn't exist 205s update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist 205s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 205s Setting up mpi-default-bin (1.17) ... 205s Setting up libscalapack-openmpi2.2:s390x (2.2.1-3.1ubuntu2) ... 205s Setting up nwchem-openmpi (7.2.3-6) ... 205s Setting up nwchem (7.2.3-6) ... 205s Setting up autopkgtest-satdep (0) ... 205s Processing triggers for man-db (2.12.1-3) ... 206s Processing triggers for libc-bin (2.40-1ubuntu3) ... 208s (Reading database ... 57450 files and directories currently installed.) 208s Removing autopkgtest-satdep (0) ... 209s autopkgtest [13:02:22]: test testsuite.sh: [----------------------- 209s ===== TESTING NWCHEM WITH DEFAULT MPI INSTALLATION ===== 209s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 209s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 209s skipping extra tests on s390x 209s 209s 209s Running tests/dft_he2+/dft_he2+ 209s 209s cleaning scratch 209s copying input and verified output files 209s running nwchem (/usr/bin/nwchem) with 1 processors 209s 240s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 240s OK 240s 240s Running tests/qmmm_grad0/qmmm_grad0 240s 240s cleaning scratch 240s copying input and verified output files 240s running nwchem (/usr/bin/nwchem) with 1 processors 240s 247s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 247s OK 247s 247s Running tests/auh2o/auh2o 247s 247s cleaning scratch 247s copying input and verified output files 247s running nwchem (/usr/bin/nwchem) with 1 processors 247s 249s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 249s OK 249s 249s Running tests/autosym/autosym 249s 249s cleaning scratch 249s copying input and verified output files 249s running nwchem (/usr/bin/nwchem) with 1 processors 249s 275s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 275s OK 275s 275s Running tests/h2mp2/h2mp2 275s 275s cleaning scratch 275s copying input and verified output files 275s running nwchem (/usr/bin/nwchem) with 1 processors 275s 280s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 280s OK 280s 280s Running tests/h2o/h2o 280s 280s cleaning scratch 280s copying input and verified output files 280s running nwchem (/usr/bin/nwchem) with 1 processors 280s 281s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 281s OK 281s 281s Running tests/hess_h2o/hess_h2o 281s 281s cleaning scratch 281s copying input and verified output files 281s running nwchem (/usr/bin/nwchem) with 1 processors 281s 295s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 295s OK 295s 295s Running tests/prop_h2o/prop_h2o 295s 295s cleaning scratch 295s copying input and verified output files 295s running nwchem (/usr/bin/nwchem) with 1 processors 295s 302s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 302s OK 302s 302s Running tests/geom_zmatrix/geom_zmatrix 302s 302s cleaning scratch 302s copying input and verified output files 302s running nwchem (/usr/bin/nwchem) with 1 processors 302s 308s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 308s OK 308s 308s Running tests/rimp2_ne/rimp2_ne 308s 308s cleaning scratch 308s copying input and verified output files 308s running nwchem (/usr/bin/nwchem) with 1 processors 308s 313s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 313s OK 313s 313s Running tests/small_intchk/small_intchk 313s 313s cleaning scratch 313s copying input and verified output files 313s running nwchem (/usr/bin/nwchem) with 1 processors 313s 325s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 325s OK 325s 325s Running tests/tagcheck/tagcheck 325s 325s cleaning scratch 325s copying input and verified output files 325s running nwchem (/usr/bin/nwchem) with 1 processors 325s 329s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 329s OK 329s 329s Running tests/testtab/testtab 329s 329s cleaning scratch 329s copying input and verified output files 329s running nwchem (/usr/bin/nwchem) with 1 processors 329s 331s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 331s OK 331s 331s Running tests/h2o_dk/h2o_dk 331s 331s cleaning scratch 331s copying input and verified output files 331s running nwchem (/usr/bin/nwchem) with 1 processors 331s 337s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 337s OK 337s 337s Running tests/cosmo_h2o/cosmo_h2o 337s 337s cleaning scratch 337s copying input and verified output files 337s running nwchem (/usr/bin/nwchem) with 1 processors 337s 340s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 340s OK 340s 340s Running tests/ch5n_nbo/ch5n_nbo 340s 340s cleaning scratch 340s copying input and verified output files 340s running nwchem (/usr/bin/nwchem) with 1 processors 340s 341s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 341s OK 341s 341s Running tests/h2s_finite/h2s_finite 341s 341s cleaning scratch 341s copying input and verified output files 341s running nwchem (/usr/bin/nwchem) with 1 processors 341s 348s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 348s OK 348s 348s Running tests/pyqa3/pyqa3 348s 348s cleaning scratch 348s copying input and verified output files 348s running nwchem (/usr/bin/nwchem) with 1 processors 348s 355s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 355s OK 355s 355s Running tests/startag/startag 355s 355s cleaning scratch 355s copying input and verified output files 355s running nwchem (/usr/bin/nwchem) with 1 processors 355s 358s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 358s OK 358s 358s Running tests/esp/esp 358s 358s cleaning scratch 358s copying input and verified output files 358s running nwchem (/usr/bin/nwchem) with 1 processors 358s 361s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 361s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2931 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.ok.q > esp_temp.ok.q 361s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2938 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.q > esp_temp.q 361s ESP charges match 361s 361s 361s Running tests/esp_uhf/esp_uhf 361s 361s cleaning scratch 361s copying input and verified output files 361s running nwchem (/usr/bin/nwchem) with 1 processors 361s 367s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 367s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2974 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.ok.q > esp_temp.ok.q 367s ESP charges match 367s 367s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2980 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.q > esp_temp.q 367s 367s Running tests/dft_bsse/dft_bsse 367s 367s cleaning scratch 367s copying input and verified output files 367s running nwchem (/usr/bin/nwchem) with 1 processors 367s 373s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 373s OK 373s 373s Running tests/dplot_dft/dplot_dft 373s 373s cleaning scratch 373s copying input and verified output files 373s running nwchem (/usr/bin/nwchem) with 1 processors 373s 375s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 375s OK 375s 375s Running tests/dft_meta/dft_meta 375s 375s cleaning scratch 375s copying input and verified output files 375s running nwchem (/usr/bin/nwchem) with 1 processors 375s 445s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 445s OK 445s 445s Running tests/dft_mpwb1khf/dft_mpwb1khf 445s 445s cleaning scratch 445s copying input and verified output files 445s running nwchem (/usr/bin/nwchem) with 1 processors 445s 453s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 453s OK 453s 453s Running tests/prop_uhf_h2o/prop_uhf_h2o 453s 453s cleaning scratch 453s copying input and verified output files 453s running nwchem (/usr/bin/nwchem) with 1 processors 453s 494s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 494s OK 494s 494s Running tests/et_zn_dimer/et_zn_dimer 494s 494s cleaning scratch 494s copying input and verified output files 494s running nwchem (/usr/bin/nwchem) with 1 processors 494s 531s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 531s OK 531s 531s Running tests/vectors_rotate/vectors_rotate 531s 531s cleaning scratch 531s copying input and verified output files 531s running nwchem (/usr/bin/nwchem) with 1 processors 531s 535s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 535s OK 535s 535s Running tests/sad_ch3hf/sad_ch3hf 535s 535s cleaning scratch 535s copying input and verified output files 535s running nwchem (/usr/bin/nwchem) with 1 processors 535s 568s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 568s OK 568s 568s Running tests/band/band 568s 568s cleaning scratch 568s copying input and verified output files 568s running nwchem (/usr/bin/nwchem) with 1 processors 568s 579s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 579s OK 579s 579s Running tests/pspw/pspw 579s 579s cleaning scratch 579s copying input and verified output files 579s running nwchem (/usr/bin/nwchem) with 1 processors 579s 600s verifying output ... address of client space:[0] ARMCI Warning: Freed 1 leaked allocations 600s OK 600s 600s Running tests/pspw_stress/pspw_stress 600s 600s cleaning scratch 600s copying input and verified output files 600s running nwchem (/usr/bin/nwchem) with 1 processors 600s 623s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 623s OK 623s 623s Running tests/mcscf_ch2/mcscf_ch2 623s 623s cleaning scratch 623s copying input and verified output files 623s running nwchem (/usr/bin/nwchem) with 1 processors 623s 686s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 686s OK 686s 686s Running tests/dft_li2freq/dft_li2freq 686s 686s cleaning scratch 686s copying input and verified output files 686s running nwchem (/usr/bin/nwchem) with 1 processors 686s 769s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 769s OK 769s 769s Running tests/n2_ccsd/n2_ccsd 769s 769s cleaning scratch 769s copying input and verified output files 769s running nwchem (/usr/bin/nwchem) with 1 processors 769s 830s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 830s OK 830s 830s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 830s 830s cleaning scratch 830s copying input and verified output files 830s running nwchem (/usr/bin/nwchem) with 1 processors 830s 833s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 833s OK 833s 833s Running tests/tddft_h2o/tddft_h2o 833s 833s cleaning scratch 833s copying input and verified output files 833s running nwchem (/usr/bin/nwchem) with 1 processors 833s 887s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 887s OK 887s 887s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 887s 887s cleaning scratch 887s copying input and verified output files 887s running nwchem (/usr/bin/nwchem) with 1 processors 887s 1497s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1497s OK 1497s 1497s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 1497s 1497s cleaning scratch 1497s copying input and verified output files 1497s running nwchem (/usr/bin/nwchem) with 1 processors 1497s 1520s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1520s OK 1520s 1520s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 1520s 1520s cleaning scratch 1520s copying input and verified output files 1520s running nwchem (/usr/bin/nwchem) with 1 processors 1520s 1525s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1525s OK 1525s 1525s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 1525s 1525s cleaning scratch 1525s copying input and verified output files 1525s running nwchem (/usr/bin/nwchem) with 1 processors 1525s 1578s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1578s OK 1578s 1578s Running tests/mp2_scs_n2/mp2_scs_n2 1578s 1578s cleaning scratch 1578s copying input and verified output files 1578s running nwchem (/usr/bin/nwchem) with 1 processors 1578s 1604s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1604s OK 1604s 1604s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 1604s 1604s cleaning scratch 1604s copying input and verified output files 1604s running nwchem (/usr/bin/nwchem) with 1 processors 1604s 1662s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1662s OK 1662s 1662s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 1662s 1662s cleaning scratch 1662s copying input and verified output files 1662s running nwchem (/usr/bin/nwchem) with 1 processors 1662s 1676s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1676s OK 1676s 1676s Running tests/water/water_md 1676s 1676s cleaning scratch 1676s copying input and verified output files 1676s running nwchem (/usr/bin/nwchem) with 1 processors 1676s 1676s verifying nwout ...... skipped 1676s verifying test ....... completed 1676s 1676s Running tests/water/water_pme 1676s 1676s cleaning scratch 1676s copying input and verified output files 1676s running nwchem (/usr/bin/nwchem) with 1 processors 1676s 1677s verifying nwout ...... skipped 1677s verifying test ....... completed 1677s 1677s OK 1677s autopkgtest [13:26:50]: test testsuite.sh: -----------------------] 1678s autopkgtest [13:26:51]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 1678s testsuite.sh PASS 1678s autopkgtest [13:26:51]: test testsuite-openmpi: preparing testbed 1774s autopkgtest [13:28:27]: testbed dpkg architecture: s390x 1774s autopkgtest [13:28:27]: testbed apt version: 2.9.8 1774s autopkgtest [13:28:27]: @@@@@@@@@@@@@@@@@@@@ test bed setup 1775s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 1775s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [1652 kB] 1775s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [19.4 kB] 1775s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [177 kB] 1775s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 1775s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [224 kB] 1775s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [1256 kB] 1775s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [18.7 kB] 1775s Fetched 3426 kB in 1s (3446 kB/s) 1775s Reading package lists... 1777s Reading package lists... 1778s Building dependency tree... 1778s Reading state information... 1778s Calculating upgrade... 1778s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 1778s Reading package lists... 1778s Building dependency tree... 1778s Reading state information... 1778s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 1779s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 1779s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 1779s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 1779s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 1780s Reading package lists... 1780s Reading package lists... 1780s Building dependency tree... 1780s Reading state information... 1780s Calculating upgrade... 1780s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 1780s Reading package lists... 1780s Building dependency tree... 1780s Reading state information... 1780s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 1784s Reading package lists... 1784s Building dependency tree... 1784s Reading state information... 1784s Starting pkgProblemResolver with broken count: 0 1784s Starting 2 pkgProblemResolver with broken count: 0 1784s Done 1784s The following additional packages will be installed: 1784s libblas3 libevent-pthreads-2.1-7t64 libfabric1 libgfortran5 libhwloc-plugins 1784s libhwloc15 liblapack3 libmunge2 libopenmpi3t64 libpciaccess0 libpmix2t64 1784s librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 mpi-default-bin 1784s nwchem-data nwchem-openmpi ocl-icd-libopencl1 openmpi-bin openmpi-common 1784s Suggested packages: 1784s scalapack-doc opencl-icd gfortran | fortran-compiler 1784s The following NEW packages will be installed: 1784s autopkgtest-satdep libblas3 libevent-pthreads-2.1-7t64 libfabric1 1784s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmunge2 libopenmpi3t64 1784s libpciaccess0 libpmix2t64 librdmacm1t64 libscalapack-openmpi2.2 libxnvctrl0 1784s mpi-default-bin nwchem-data nwchem-openmpi ocl-icd-libopencl1 openmpi-bin 1784s openmpi-common 1784s 0 upgraded, 21 newly installed, 0 to remove and 0 not upgraded. 1784s Need to get 29.4 MB/29.4 MB of archives. 1784s After this operation, 149 MB of additional disk space will be used. 1784s Get:1 /tmp/autopkgtest.YIAy2p/2-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [764 B] 1785s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libblas3 s390x 3.12.0-3build2 [238 kB] 1785s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libevent-pthreads-2.1-7t64 s390x 2.1.12-stable-10 [7870 B] 1785s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x librdmacm1t64 s390x 52.0-2ubuntu1 [73.8 kB] 1785s Get:5 http://ftpmaster.internal/ubuntu plucky/universe s390x libfabric1 s390x 1.17.0-3ubuntu1 [558 kB] 1785s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 14.2.0-7ubuntu1 [587 kB] 1785s Get:7 http://ftpmaster.internal/ubuntu plucky/universe s390x libhwloc15 s390x 2.11.0-2 [175 kB] 1785s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x liblapack3 s390x 3.12.0-3build2 [2953 kB] 1785s Get:9 http://ftpmaster.internal/ubuntu plucky/universe s390x libmunge2 s390x 0.5.15-4build1 [15.6 kB] 1785s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libpciaccess0 s390x 0.17-3build1 [19.0 kB] 1785s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu4 [12.7 kB] 1785s Get:12 http://ftpmaster.internal/ubuntu plucky/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1build1 [41.1 kB] 1785s Get:13 http://ftpmaster.internal/ubuntu plucky/universe s390x libhwloc-plugins s390x 2.11.0-2 [16.1 kB] 1785s Get:14 http://ftpmaster.internal/ubuntu plucky/universe s390x libpmix2t64 s390x 5.0.3-2 [718 kB] 1785s Get:15 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x libopenmpi3t64 s390x 5.0.5-3 [2102 kB] 1785s Get:16 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x openmpi-common all 5.0.5-3 [95.6 kB] 1785s Get:17 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x openmpi-bin s390x 5.0.5-3 [155 kB] 1785s Get:18 http://ftpmaster.internal/ubuntu plucky/universe s390x mpi-default-bin s390x 1.17 [2296 B] 1785s Get:19 http://ftpmaster.internal/ubuntu plucky/universe s390x libscalapack-openmpi2.2 s390x 2.2.1-3.1ubuntu2 [1953 kB] 1785s Get:20 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem-data all 7.2.3-6 [6078 kB] 1786s Get:21 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem-openmpi s390x 7.2.3-6 [13.6 MB] 1787s Fetched 29.4 MB in 2s (16.1 MB/s) 1787s Selecting previously unselected package libblas3:s390x. 1787s (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 ... 55483 files and directories currently installed.) 1787s Preparing to unpack .../00-libblas3_3.12.0-3build2_s390x.deb ... 1787s Unpacking libblas3:s390x (3.12.0-3build2) ... 1787s Selecting previously unselected package libevent-pthreads-2.1-7t64:s390x. 1787s Preparing to unpack .../01-libevent-pthreads-2.1-7t64_2.1.12-stable-10_s390x.deb ... 1787s Unpacking libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10) ... 1787s Selecting previously unselected package librdmacm1t64:s390x. 1787s Preparing to unpack .../02-librdmacm1t64_52.0-2ubuntu1_s390x.deb ... 1787s Unpacking librdmacm1t64:s390x (52.0-2ubuntu1) ... 1787s Selecting previously unselected package libfabric1:s390x. 1787s Preparing to unpack .../03-libfabric1_1.17.0-3ubuntu1_s390x.deb ... 1787s Unpacking libfabric1:s390x (1.17.0-3ubuntu1) ... 1787s Selecting previously unselected package libgfortran5:s390x. 1787s Preparing to unpack .../04-libgfortran5_14.2.0-7ubuntu1_s390x.deb ... 1787s Unpacking libgfortran5:s390x (14.2.0-7ubuntu1) ... 1787s Selecting previously unselected package libhwloc15:s390x. 1787s Preparing to unpack .../05-libhwloc15_2.11.0-2_s390x.deb ... 1787s Unpacking libhwloc15:s390x (2.11.0-2) ... 1787s Selecting previously unselected package liblapack3:s390x. 1787s Preparing to unpack .../06-liblapack3_3.12.0-3build2_s390x.deb ... 1787s Unpacking liblapack3:s390x (3.12.0-3build2) ... 1787s Selecting previously unselected package libmunge2:s390x. 1787s Preparing to unpack .../07-libmunge2_0.5.15-4build1_s390x.deb ... 1787s Unpacking libmunge2:s390x (0.5.15-4build1) ... 1787s Selecting previously unselected package libpciaccess0:s390x. 1787s Preparing to unpack .../08-libpciaccess0_0.17-3build1_s390x.deb ... 1787s Unpacking libpciaccess0:s390x (0.17-3build1) ... 1787s Selecting previously unselected package libxnvctrl0:s390x. 1787s Preparing to unpack .../09-libxnvctrl0_510.47.03-0ubuntu4_s390x.deb ... 1787s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu4) ... 1787s Selecting previously unselected package ocl-icd-libopencl1:s390x. 1787s Preparing to unpack .../10-ocl-icd-libopencl1_2.3.2-1build1_s390x.deb ... 1787s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1build1) ... 1787s Selecting previously unselected package libhwloc-plugins:s390x. 1787s Preparing to unpack .../11-libhwloc-plugins_2.11.0-2_s390x.deb ... 1787s Unpacking libhwloc-plugins:s390x (2.11.0-2) ... 1787s Selecting previously unselected package libpmix2t64:s390x. 1787s Preparing to unpack .../12-libpmix2t64_5.0.3-2_s390x.deb ... 1787s Unpacking libpmix2t64:s390x (5.0.3-2) ... 1787s Selecting previously unselected package libopenmpi3t64:s390x. 1787s Preparing to unpack .../13-libopenmpi3t64_5.0.5-3_s390x.deb ... 1787s Unpacking libopenmpi3t64:s390x (5.0.5-3) ... 1787s Selecting previously unselected package openmpi-common. 1787s Preparing to unpack .../14-openmpi-common_5.0.5-3_all.deb ... 1787s Unpacking openmpi-common (5.0.5-3) ... 1787s Selecting previously unselected package openmpi-bin. 1787s Preparing to unpack .../15-openmpi-bin_5.0.5-3_s390x.deb ... 1787s Unpacking openmpi-bin (5.0.5-3) ... 1787s Selecting previously unselected package mpi-default-bin. 1787s Preparing to unpack .../16-mpi-default-bin_1.17_s390x.deb ... 1787s Unpacking mpi-default-bin (1.17) ... 1787s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 1787s Preparing to unpack .../17-libscalapack-openmpi2.2_2.2.1-3.1ubuntu2_s390x.deb ... 1787s Unpacking libscalapack-openmpi2.2:s390x (2.2.1-3.1ubuntu2) ... 1787s Selecting previously unselected package nwchem-data. 1787s Preparing to unpack .../18-nwchem-data_7.2.3-6_all.deb ... 1787s Unpacking nwchem-data (7.2.3-6) ... 1787s Selecting previously unselected package nwchem-openmpi. 1787s Preparing to unpack .../19-nwchem-openmpi_7.2.3-6_s390x.deb ... 1787s Unpacking nwchem-openmpi (7.2.3-6) ... 1790s Selecting previously unselected package autopkgtest-satdep. 1790s Preparing to unpack .../20-2-autopkgtest-satdep.deb ... 1790s Unpacking autopkgtest-satdep (0) ... 1790s Setting up libpciaccess0:s390x (0.17-3build1) ... 1790s Setting up libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10) ... 1790s Setting up nwchem-data (7.2.3-6) ... 1790s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu4) ... 1790s Setting up libblas3:s390x (3.12.0-3build2) ... 1790s 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 1790s Setting up libmunge2:s390x (0.5.15-4build1) ... 1790s Setting up libhwloc15:s390x (2.11.0-2) ... 1790s Setting up libgfortran5:s390x (14.2.0-7ubuntu1) ... 1790s Setting up ocl-icd-libopencl1:s390x (2.3.2-1build1) ... 1790s Setting up openmpi-common (5.0.5-3) ... 1790s Setting up librdmacm1t64:s390x (52.0-2ubuntu1) ... 1790s Setting up libfabric1:s390x (1.17.0-3ubuntu1) ... 1790s Setting up liblapack3:s390x (3.12.0-3build2) ... 1790s 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 1790s Setting up libhwloc-plugins:s390x (2.11.0-2) ... 1790s Setting up libpmix2t64:s390x (5.0.3-2) ... 1790s Setting up libopenmpi3t64:s390x (5.0.5-3) ... 1790s Setting up openmpi-bin (5.0.5-3) ... 1790s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 1790s update-alternatives: warning: skip creation of /usr/share/man/man1/mpirun.1.gz because associated file /usr/share/man/man1/mpirun.openmpi.1.gz (of link group mpirun) doesn't exist 1790s update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist 1790s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 1790s Setting up mpi-default-bin (1.17) ... 1790s Setting up libscalapack-openmpi2.2:s390x (2.2.1-3.1ubuntu2) ... 1790s Setting up nwchem-openmpi (7.2.3-6) ... 1790s Setting up autopkgtest-satdep (0) ... 1790s Processing triggers for man-db (2.12.1-3) ... 1790s Processing triggers for libc-bin (2.40-1ubuntu3) ... 1790s (Reading database ... 57383 files and directories currently installed.) 1790s Removing autopkgtest-satdep (0) ... 1925s autopkgtest [13:30:58]: test testsuite-openmpi: [----------------------- 1925s ===== TESTING NWCHEM BUILD FOR openmpi ===== 1925s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 1925s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 1925s skipping extra tests on s390x 1925s 1925s 1925s Running tests/dft_he2+/dft_he2+ 1925s 1925s cleaning scratch 1925s copying input and verified output files 1925s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 1925s 1961s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1961s OK 1961s 1961s Running tests/qmmm_grad0/qmmm_grad0 1961s 1961s cleaning scratch 1961s copying input and verified output files 1961s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 1961s 1969s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1969s OK 1969s 1969s Running tests/auh2o/auh2o 1969s 1969s cleaning scratch 1969s copying input and verified output files 1969s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 1969s 1973s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 1973s OK 1973s 1973s Running tests/autosym/autosym 1973s 1973s cleaning scratch 1973s copying input and verified output files 1973s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 1973s 2003s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2003s OK 2003s 2003s Running tests/h2mp2/h2mp2 2003s 2003s cleaning scratch 2003s copying input and verified output files 2003s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2003s 2008s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2008s OK 2008s 2008s Running tests/h2o/h2o 2008s 2008s cleaning scratch 2008s copying input and verified output files 2008s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2008s 2010s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2010s OK 2010s 2010s Running tests/hess_h2o/hess_h2o 2010s 2010s cleaning scratch 2010s copying input and verified output files 2010s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2010s 2024s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2024s OK 2024s 2024s Running tests/prop_h2o/prop_h2o 2024s 2024s cleaning scratch 2024s copying input and verified output files 2024s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2024s 2031s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2031s OK 2031s 2031s Running tests/geom_zmatrix/geom_zmatrix 2031s 2031s cleaning scratch 2031s copying input and verified output files 2031s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2031s 2037s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2037s OK 2037s 2037s Running tests/rimp2_ne/rimp2_ne 2037s 2037s cleaning scratch 2037s copying input and verified output files 2037s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2037s 2042s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2042s OK 2042s 2042s Running tests/small_intchk/small_intchk 2042s 2042s cleaning scratch 2042s copying input and verified output files 2042s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2042s 2053s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2053s OK 2053s 2053s Running tests/tagcheck/tagcheck 2053s 2053s cleaning scratch 2053s copying input and verified output files 2053s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2053s 2058s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2058s OK 2058s 2058s Running tests/testtab/testtab 2058s 2058s cleaning scratch 2058s copying input and verified output files 2058s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2058s 2059s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2059s OK 2059s 2059s Running tests/h2o_dk/h2o_dk 2059s 2059s cleaning scratch 2059s copying input and verified output files 2059s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2059s 2066s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2066s OK 2066s 2066s Running tests/cosmo_h2o/cosmo_h2o 2066s 2066s cleaning scratch 2066s copying input and verified output files 2066s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2066s 2069s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2069s OK 2069s 2069s Running tests/ch5n_nbo/ch5n_nbo 2069s 2069s cleaning scratch 2069s copying input and verified output files 2069s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2069s 2070s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2070s OK 2070s 2070s Running tests/h2s_finite/h2s_finite 2070s 2070s cleaning scratch 2070s copying input and verified output files 2070s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2070s 2078s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2078s OK 2078s 2078s Running tests/pyqa3/pyqa3 2078s 2078s cleaning scratch 2078s copying input and verified output files 2078s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2078s 2085s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2085s OK 2085s 2085s Running tests/startag/startag 2085s 2085s cleaning scratch 2085s copying input and verified output files 2085s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2085s 2087s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2087s OK 2087s 2087s Running tests/esp/esp 2087s 2087s cleaning scratch 2087s copying input and verified output files 2087s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2087s 2091s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2091s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2758 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.ok.q > esp_temp.ok.q 2091s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2764 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.q > esp_temp.q 2091s ESP charges match 2091s 2091s 2091s Running tests/esp_uhf/esp_uhf 2091s 2091s cleaning scratch 2091s copying input and verified output files 2091s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2091s 2096s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2096s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2800 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.ok.q > esp_temp.ok.q 2096s /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/runtests.mpi.unix: line 159: 2807 Segmentation fault (core dumped) ${ROUND_ESP} ${STUB}.q > esp_temp.q 2096s ESP charges match 2096s 2096s 2096s Running tests/dft_bsse/dft_bsse 2096s 2096s cleaning scratch 2096s copying input and verified output files 2096s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2096s 2103s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2103s OK 2103s 2103s Running tests/dplot_dft/dplot_dft 2103s 2103s cleaning scratch 2103s copying input and verified output files 2103s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2103s 2105s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2105s OK 2105s 2105s Running tests/dft_meta/dft_meta 2105s 2105s cleaning scratch 2105s copying input and verified output files 2105s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2105s 2173s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2173s OK 2173s 2173s Running tests/dft_mpwb1khf/dft_mpwb1khf 2173s 2173s cleaning scratch 2173s copying input and verified output files 2173s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2173s 2180s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2180s OK 2180s 2180s Running tests/prop_uhf_h2o/prop_uhf_h2o 2180s 2180s cleaning scratch 2180s copying input and verified output files 2180s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2180s 2218s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2218s OK 2218s 2218s Running tests/et_zn_dimer/et_zn_dimer 2218s 2218s cleaning scratch 2218s copying input and verified output files 2218s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2218s 2251s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2251s OK 2251s 2251s Running tests/vectors_rotate/vectors_rotate 2251s 2251s cleaning scratch 2251s copying input and verified output files 2251s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2251s 2256s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2256s OK 2256s 2256s Running tests/sad_ch3hf/sad_ch3hf 2256s 2256s cleaning scratch 2256s copying input and verified output files 2256s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2256s 2286s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2286s OK 2286s 2286s Running tests/band/band 2286s 2286s cleaning scratch 2286s copying input and verified output files 2286s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2286s 2297s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2297s OK 2297s 2297s Running tests/pspw/pspw 2297s 2297s cleaning scratch 2297s copying input and verified output files 2297s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2297s 2316s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2316s OK 2316s 2316s Running tests/pspw_stress/pspw_stress 2316s 2316s cleaning scratch 2316s copying input and verified output files 2316s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2316s 2339s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2339s OK 2339s 2339s Running tests/mcscf_ch2/mcscf_ch2 2339s 2339s cleaning scratch 2339s copying input and verified output files 2339s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2339s 2397s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2397s OK 2397s 2397s Running tests/dft_li2freq/dft_li2freq 2397s 2397s cleaning scratch 2397s copying input and verified output files 2397s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2397s 2476s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2476s OK 2476s 2476s Running tests/n2_ccsd/n2_ccsd 2476s 2476s cleaning scratch 2476s copying input and verified output files 2476s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2476s 2535s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2535s OK 2535s 2535s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 2535s 2535s cleaning scratch 2535s copying input and verified output files 2535s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2535s 2539s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2539s OK 2539s 2539s Running tests/tddft_h2o/tddft_h2o 2539s 2539s cleaning scratch 2539s copying input and verified output files 2539s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2539s 2593s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 2599s OK 2599s 2599s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 2599s 2599s cleaning scratch 2599s copying input and verified output files 2599s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 2599s 3244s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3244s OK 3244s 3244s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 3244s 3244s cleaning scratch 3244s copying input and verified output files 3244s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3244s 3269s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3269s OK 3269s 3269s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 3269s 3269s cleaning scratch 3269s copying input and verified output files 3269s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3269s 3275s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3275s OK 3275s 3275s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 3275s 3275s cleaning scratch 3275s copying input and verified output files 3275s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3275s 3333s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3333s OK 3333s 3333s Running tests/mp2_scs_n2/mp2_scs_n2 3333s 3333s cleaning scratch 3333s copying input and verified output files 3333s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3333s 3359s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3359s OK 3359s 3359s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 3359s 3359s cleaning scratch 3359s copying input and verified output files 3359s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3359s 3420s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3420s OK 3420s 3420s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 3420s 3420s cleaning scratch 3420s copying input and verified output files 3420s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3420s 3435s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3435s OK 3435s 3435s Running tests/water/water_md 3435s 3435s cleaning scratch 3435s copying input and verified output files 3435s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3435s 3436s verifying nwout ...... skipped 3436s verifying test ....... completed 3436s 3436s Running tests/water/water_pme 3436s 3436s cleaning scratch 3436s copying input and verified output files 3436s running nwchem (/usr/bin/nwchem.openmpi) with 1 processors 3436s 3436s verifying nwout ...... skipped 3436s verifying test ....... completed 3436s 3436s OK 3436s autopkgtest [13:56:09]: test testsuite-openmpi: -----------------------] 3438s autopkgtest [13:56:11]: test testsuite-openmpi: - - - - - - - - - - results - - - - - - - - - - 3438s testsuite-openmpi PASS 3440s autopkgtest [13:56:13]: test testsuite-mpich: preparing testbed 3543s autopkgtest [13:57:56]: testbed dpkg architecture: s390x 3543s autopkgtest [13:57:56]: testbed apt version: 2.9.8 3543s autopkgtest [13:57:56]: @@@@@@@@@@@@@@@@@@@@ test bed setup 3544s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 3544s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [177 kB] 3544s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [19.4 kB] 3544s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 3544s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [1652 kB] 3545s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [224 kB] 3545s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [1256 kB] 3545s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [18.7 kB] 3545s Fetched 3426 kB in 2s (2228 kB/s) 3546s Reading package lists... 3547s Reading package lists... 3548s Building dependency tree... 3548s Reading state information... 3548s Calculating upgrade... 3548s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3548s Reading package lists... 3548s Building dependency tree... 3548s Reading state information... 3548s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3549s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 3549s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 3549s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 3549s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 3549s Reading package lists... 3550s Reading package lists... 3550s Building dependency tree... 3550s Reading state information... 3550s Calculating upgrade... 3550s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3550s Reading package lists... 3550s Building dependency tree... 3550s Reading state information... 3550s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 3558s Reading package lists... 3558s Building dependency tree... 3558s Reading state information... 3558s Starting pkgProblemResolver with broken count: 0 3558s Starting 2 pkgProblemResolver with broken count: 0 3558s Done 3559s The following additional packages will be installed: 3559s hwloc-nox libblas3 libevent-pthreads-2.1-7t64 libfabric1 libgfortran5 3559s libhwloc-plugins libhwloc15 liblapack3 libmpich12 libmunge2 libopenmpi3t64 3559s libpciaccess0 libpmix2t64 librdmacm1t64 libscalapack-mpich2.2 libslurm41t64 3559s libxnvctrl0 mpi-default-bin mpich nwchem-data nwchem-mpich 3559s ocl-icd-libopencl1 openmpi-bin openmpi-common 3559s Suggested packages: 3559s scalapack-doc mpich-doc opencl-icd gfortran | fortran-compiler 3559s Recommended packages: 3559s libmpich-dev 3559s The following NEW packages will be installed: 3559s autopkgtest-satdep hwloc-nox libblas3 libevent-pthreads-2.1-7t64 libfabric1 3559s libgfortran5 libhwloc-plugins libhwloc15 liblapack3 libmpich12 libmunge2 3559s libopenmpi3t64 libpciaccess0 libpmix2t64 librdmacm1t64 libscalapack-mpich2.2 3559s libslurm41t64 libxnvctrl0 mpi-default-bin mpich nwchem-data nwchem-mpich 3559s ocl-icd-libopencl1 openmpi-bin openmpi-common 3559s 0 upgraded, 25 newly installed, 0 to remove and 0 not upgraded. 3559s Need to get 32.3 MB/32.3 MB of archives. 3559s After this operation, 158 MB of additional disk space will be used. 3559s Get:1 /tmp/autopkgtest.YIAy2p/3-autopkgtest-satdep.deb autopkgtest-satdep s390x 0 [764 B] 3559s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libblas3 s390x 3.12.0-3build2 [238 kB] 3559s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libevent-pthreads-2.1-7t64 s390x 2.1.12-stable-10 [7870 B] 3559s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x librdmacm1t64 s390x 52.0-2ubuntu1 [73.8 kB] 3559s Get:5 http://ftpmaster.internal/ubuntu plucky/universe s390x libfabric1 s390x 1.17.0-3ubuntu1 [558 kB] 3560s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 14.2.0-7ubuntu1 [587 kB] 3560s Get:7 http://ftpmaster.internal/ubuntu plucky/universe s390x libhwloc15 s390x 2.11.0-2 [175 kB] 3560s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x liblapack3 s390x 3.12.0-3build2 [2953 kB] 3561s Get:9 http://ftpmaster.internal/ubuntu plucky/universe s390x libmunge2 s390x 0.5.15-4build1 [15.6 kB] 3561s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x libpciaccess0 s390x 0.17-3build1 [19.0 kB] 3561s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu4 [12.7 kB] 3561s Get:12 http://ftpmaster.internal/ubuntu plucky/universe s390x ocl-icd-libopencl1 s390x 2.3.2-1build1 [41.1 kB] 3561s Get:13 http://ftpmaster.internal/ubuntu plucky/universe s390x libhwloc-plugins s390x 2.11.0-2 [16.1 kB] 3561s Get:14 http://ftpmaster.internal/ubuntu plucky/universe s390x libpmix2t64 s390x 5.0.3-2 [718 kB] 3561s Get:15 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x libopenmpi3t64 s390x 5.0.5-3 [2102 kB] 3561s Get:16 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x openmpi-common all 5.0.5-3 [95.6 kB] 3562s Get:17 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x openmpi-bin s390x 5.0.5-3 [155 kB] 3562s Get:18 http://ftpmaster.internal/ubuntu plucky/universe s390x mpi-default-bin s390x 1.17 [2296 B] 3562s Get:19 http://ftpmaster.internal/ubuntu plucky/universe s390x libmpich12 s390x 4.2.0-14 [1762 kB] 3562s Get:20 http://ftpmaster.internal/ubuntu plucky/universe s390x libscalapack-mpich2.2 s390x 2.2.1-3.1ubuntu2 [1946 kB] 3562s Get:21 http://ftpmaster.internal/ubuntu plucky/universe s390x libslurm41t64 s390x 24.05.2-1 [628 kB] 3562s Get:22 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem-data all 7.2.3-6 [6078 kB] 3563s Get:23 http://ftpmaster.internal/ubuntu plucky/universe s390x hwloc-nox s390x 2.11.0-2 [218 kB] 3563s Get:24 http://ftpmaster.internal/ubuntu plucky/universe s390x mpich s390x 4.2.0-14 [212 kB] 3563s Get:25 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x nwchem-mpich s390x 7.2.3-6 [13.6 MB] 3564s Fetched 32.3 MB in 5s (6973 kB/s) 3564s Selecting previously unselected package libblas3:s390x. 3564s (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 ... 55483 files and directories currently installed.) 3564s Preparing to unpack .../00-libblas3_3.12.0-3build2_s390x.deb ... 3564s Unpacking libblas3:s390x (3.12.0-3build2) ... 3564s Selecting previously unselected package libevent-pthreads-2.1-7t64:s390x. 3564s Preparing to unpack .../01-libevent-pthreads-2.1-7t64_2.1.12-stable-10_s390x.deb ... 3564s Unpacking libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10) ... 3564s Selecting previously unselected package librdmacm1t64:s390x. 3564s Preparing to unpack .../02-librdmacm1t64_52.0-2ubuntu1_s390x.deb ... 3564s Unpacking librdmacm1t64:s390x (52.0-2ubuntu1) ... 3564s Selecting previously unselected package libfabric1:s390x. 3564s Preparing to unpack .../03-libfabric1_1.17.0-3ubuntu1_s390x.deb ... 3564s Unpacking libfabric1:s390x (1.17.0-3ubuntu1) ... 3564s Selecting previously unselected package libgfortran5:s390x. 3564s Preparing to unpack .../04-libgfortran5_14.2.0-7ubuntu1_s390x.deb ... 3564s Unpacking libgfortran5:s390x (14.2.0-7ubuntu1) ... 3564s Selecting previously unselected package libhwloc15:s390x. 3564s Preparing to unpack .../05-libhwloc15_2.11.0-2_s390x.deb ... 3564s Unpacking libhwloc15:s390x (2.11.0-2) ... 3564s Selecting previously unselected package liblapack3:s390x. 3564s Preparing to unpack .../06-liblapack3_3.12.0-3build2_s390x.deb ... 3564s Unpacking liblapack3:s390x (3.12.0-3build2) ... 3564s Selecting previously unselected package libmunge2:s390x. 3564s Preparing to unpack .../07-libmunge2_0.5.15-4build1_s390x.deb ... 3564s Unpacking libmunge2:s390x (0.5.15-4build1) ... 3564s Selecting previously unselected package libpciaccess0:s390x. 3564s Preparing to unpack .../08-libpciaccess0_0.17-3build1_s390x.deb ... 3564s Unpacking libpciaccess0:s390x (0.17-3build1) ... 3564s Selecting previously unselected package libxnvctrl0:s390x. 3564s Preparing to unpack .../09-libxnvctrl0_510.47.03-0ubuntu4_s390x.deb ... 3564s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu4) ... 3564s Selecting previously unselected package ocl-icd-libopencl1:s390x. 3564s Preparing to unpack .../10-ocl-icd-libopencl1_2.3.2-1build1_s390x.deb ... 3564s Unpacking ocl-icd-libopencl1:s390x (2.3.2-1build1) ... 3564s Selecting previously unselected package libhwloc-plugins:s390x. 3564s Preparing to unpack .../11-libhwloc-plugins_2.11.0-2_s390x.deb ... 3564s Unpacking libhwloc-plugins:s390x (2.11.0-2) ... 3564s Selecting previously unselected package libpmix2t64:s390x. 3564s Preparing to unpack .../12-libpmix2t64_5.0.3-2_s390x.deb ... 3564s Unpacking libpmix2t64:s390x (5.0.3-2) ... 3564s Selecting previously unselected package libopenmpi3t64:s390x. 3564s Preparing to unpack .../13-libopenmpi3t64_5.0.5-3_s390x.deb ... 3564s Unpacking libopenmpi3t64:s390x (5.0.5-3) ... 3564s Selecting previously unselected package openmpi-common. 3564s Preparing to unpack .../14-openmpi-common_5.0.5-3_all.deb ... 3564s Unpacking openmpi-common (5.0.5-3) ... 3564s Selecting previously unselected package openmpi-bin. 3564s Preparing to unpack .../15-openmpi-bin_5.0.5-3_s390x.deb ... 3564s Unpacking openmpi-bin (5.0.5-3) ... 3564s Selecting previously unselected package mpi-default-bin. 3564s Preparing to unpack .../16-mpi-default-bin_1.17_s390x.deb ... 3564s Unpacking mpi-default-bin (1.17) ... 3564s Selecting previously unselected package libmpich12:s390x. 3564s Preparing to unpack .../17-libmpich12_4.2.0-14_s390x.deb ... 3564s Unpacking libmpich12:s390x (4.2.0-14) ... 3564s Selecting previously unselected package libscalapack-mpich2.2:s390x. 3564s Preparing to unpack .../18-libscalapack-mpich2.2_2.2.1-3.1ubuntu2_s390x.deb ... 3564s Unpacking libscalapack-mpich2.2:s390x (2.2.1-3.1ubuntu2) ... 3564s Selecting previously unselected package libslurm41t64. 3564s Preparing to unpack .../19-libslurm41t64_24.05.2-1_s390x.deb ... 3564s Unpacking libslurm41t64 (24.05.2-1) ... 3564s Selecting previously unselected package nwchem-data. 3564s Preparing to unpack .../20-nwchem-data_7.2.3-6_all.deb ... 3564s Unpacking nwchem-data (7.2.3-6) ... 3565s Selecting previously unselected package hwloc-nox. 3565s Preparing to unpack .../21-hwloc-nox_2.11.0-2_s390x.deb ... 3565s Unpacking hwloc-nox (2.11.0-2) ... 3565s Selecting previously unselected package mpich. 3565s Preparing to unpack .../22-mpich_4.2.0-14_s390x.deb ... 3565s Unpacking mpich (4.2.0-14) ... 3565s Selecting previously unselected package nwchem-mpich. 3565s Preparing to unpack .../23-nwchem-mpich_7.2.3-6_s390x.deb ... 3565s Unpacking nwchem-mpich (7.2.3-6) ... 3565s Selecting previously unselected package autopkgtest-satdep. 3565s Preparing to unpack .../24-3-autopkgtest-satdep.deb ... 3565s Unpacking autopkgtest-satdep (0) ... 3565s Setting up libpciaccess0:s390x (0.17-3build1) ... 3565s Setting up libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10) ... 3565s Setting up nwchem-data (7.2.3-6) ... 3565s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu4) ... 3565s Setting up libblas3:s390x (3.12.0-3build2) ... 3565s 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 3565s Setting up libmunge2:s390x (0.5.15-4build1) ... 3565s Setting up libhwloc15:s390x (2.11.0-2) ... 3565s Setting up libgfortran5:s390x (14.2.0-7ubuntu1) ... 3565s Setting up libmpich12:s390x (4.2.0-14) ... 3565s Setting up ocl-icd-libopencl1:s390x (2.3.2-1build1) ... 3565s Setting up openmpi-common (5.0.5-3) ... 3565s Setting up librdmacm1t64:s390x (52.0-2ubuntu1) ... 3565s Setting up libslurm41t64 (24.05.2-1) ... 3565s Setting up libfabric1:s390x (1.17.0-3ubuntu1) ... 3565s Setting up liblapack3:s390x (3.12.0-3build2) ... 3565s 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 3565s Setting up hwloc-nox (2.11.0-2) ... 3565s Setting up libhwloc-plugins:s390x (2.11.0-2) ... 3565s Setting up libpmix2t64:s390x (5.0.3-2) ... 3565s Setting up libopenmpi3t64:s390x (5.0.5-3) ... 3565s Setting up openmpi-bin (5.0.5-3) ... 3565s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 3565s update-alternatives: warning: skip creation of /usr/share/man/man1/mpirun.1.gz because associated file /usr/share/man/man1/mpirun.openmpi.1.gz (of link group mpirun) doesn't exist 3565s update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist 3565s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 3565s Setting up mpich (4.2.0-14) ... 3565s Setting up mpi-default-bin (1.17) ... 3565s Setting up libscalapack-mpich2.2:s390x (2.2.1-3.1ubuntu2) ... 3565s Setting up nwchem-mpich (7.2.3-6) ... 3565s Setting up autopkgtest-satdep (0) ... 3565s Processing triggers for man-db (2.12.1-3) ... 3565s Processing triggers for libc-bin (2.40-1ubuntu3) ... 3569s (Reading database ... 57455 files and directories currently installed.) 3569s Removing autopkgtest-satdep (0) ... 3746s autopkgtest [14:01:19]: test testsuite-mpich: [----------------------- 3746s ===== TESTING NWCHEM BUILD FOR mpich ===== 3746s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 3746s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 3746s skipping extra tests on s390x 3746s 3746s 3746s Running tests/dft_he2+/dft_he2+ 3746s 3746s cleaning scratch 3746s copying input and verified output files 3746s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3746s 3747s NWChem execution failed 3747s he (Helium) 3747s ----------- 3747s Exponent Coefficients 3747s -------------- --------------------------------------------------------- 3747s 1 S 5.40000000E+01 1.000000 3747s 3747s 2 S 9.00000000E+00 1.000000 3747s 3747s 3 S 3.60000000E-01 1.000000 3747s 3747s 4 S 1.80000000E+00 1.000000 3747s 3747s 5 P 1.80000000E+00 1.000000 3747s 3747s 6 D 1.80000000E+00 1.000000 3747s 3747s 3747s 3747s Summary of "cd basis" -> "" (cartesian) 3747s ------------------------------------------------------------------------------ 3747s Tag Description Shells Functions and Types 3747s ---------------- ------------------------------ ------ --------------------- 3747s he DGauss A2 DFT Coulomb Fitting 6 13 4s1p1d 3747s 3747s 3747s 3747s NWChem DFT Module 3747s ----------------- 3747s 3747s 3747s he2+ hcth functional 3747s 3747s 3747s 3747s 3747s Summary of "ao basis" -> "ao basis" (cartesian) 3747s ------------------------------------------------------------------------------ 3747s Tag Description Shells Functions and Types 3747s ---------------- ------------------------------ ------ --------------------- 3747s he modified:DZVP (DFT Orbital) 3 5 2s1p 3747s 3747s 3747s Symmetry analysis of basis 3747s -------------------------- 3747s 3747s a1 4 3747s a2 1 3747s b1 1 3747s b2 4 3747s 3747s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff84855b78] 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8485e52a] 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8479950c] 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8479bd1a] 3747s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff84631d26] 3747s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa19c6a2fe] 3747s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa19c6e748] 3747s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa19c00d14] 3747s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa19c014d4] 3747s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa19b868bc] 3747s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa1770c060] 3747s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa176ef8d8] 3747s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa1747ab8e] 3747s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa1719f1b2] 3747s /usr/bin/nwchem.mpich(+0x2145b8) [0x2aa171145b8] 3747s /usr/bin/nwchem.mpich(+0x3c912) [0x2aa16f3c912] 3747s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa16f3e518] 3747s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa16f2a9c6] 3747s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa16f1fba2] 3747s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa16f20152] 3747s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8432be36] 3747s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8432bf34] 3747s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa16f1dce0] 3747s internal ABORT - process 0 3747s 3747s Running tests/qmmm_grad0/qmmm_grad0 3747s 3747s cleaning scratch 3747s copying input and verified output files 3747s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3747s 3747s NWChem execution failed 3747s hardfail = no 3747s 3747s 3747s Directory information 3747s --------------------- 3747s 3747s 0 permanent = . 3747s 0 scratch = . 3747s 3747s 3747s 3747s 3747s NWChem Input Module 3747s ------------------- 3747s 3747s 3747s QM/MM Ala-Ser-Ala: Ser sidechain in QM 3747s -------------------------------------- 3747s library name resolved from: environment 3747s library file name is: 3747s 3747s 3747s 3747s Summary of "ao basis" -> "" (cartesian) 3747s ------------------------------------------------------------------------------ 3747s Tag Description Shells Functions and Types 3747s ---------------- ------------------------------ ------ --------------------- 3747s * 6-31G* on all atoms 3747s 3747s 3747s in qmmm_input: 3747s out of qmmm_input: 3747s **************************************************** 3747s * NWChem QM/MM Interface Module * 3747s * * 3747s * Developed Marat Valiev 2004 * 3747s **************************************************** 3747s QM/MM Interface Parameters 3747s -------------------------- 3747s operation task:operation gradient 3747s reference energy qmmm:uqmatm -114.770000 3747s bqzone radius qmmm:bqzone 9.000000 3747s excluded bq's qmmm:bq_exclude all 3747s link atom type qmmm:linkatm hydrogens 3747s optimization method qmmm:optimization bfgs 3747s ecp on link atoms qmmm:link_ecp auto 3747s interface api qmmm:interface qm 3747s ------------------------------------------------------ 3747s 3747s 3747s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffad855b78] 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffad85e52a] 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffad79950c] 3747s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffad79bd1a] 3747s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffad631d26] 3747s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa083ea2fe] 3747s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa083ee748] 3747s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa08380d14] 3747s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa083814d4] 3747s /usr/bin/nwchem.mpich(+0x2ca8788) [0x2aa08328788] 3747s /usr/bin/nwchem.mpich(+0x1220610) [0x2aa068a0610] 3747s /usr/bin/nwchem.mpich(+0x1225194) [0x2aa068a5194] 3747s /usr/bin/nwchem.mpich(+0xb550ee) [0x2aa061d50ee] 3747s /usr/bin/nwchem.mpich(+0x1323722) [0x2aa069a3722] 3747s /usr/bin/nwchem.mpich(+0x131b74e) [0x2aa0699b74e] 3747s /usr/bin/nwchem.mpich(+0x29d10) [0x2aa056a9d10] 3747s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0569fba2] 3747s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa056a0152] 3747s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffad32be36] 3747s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffad32bf34] 3747s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0569dce0] 3747s internal ABORT - process 0 3747s 3747s Running tests/auh2o/auh2o 3747s 3747s cleaning scratch 3747s copying input and verified output files 3747s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3747s 3748s NWChem execution failed 3748s 3 U-p Both 2.00 5.987975 126.581459 3748s 3748s 4 U-d Both 0.00 219.266616 3.000000 3748s 4 U-d Both 1.00 122.729779 55.679315 3748s 4 U-d Both 2.00 63.106337 449.198734 3748s 4 U-d Both 2.00 18.368452 215.026909 3748s 4 U-d Both 2.00 4.497284 64.084100 3748s 3748s 5 U-f Both 0.00 108.550604 4.000000 3748s 5 U-f Both 1.00 56.479553 51.806534 3748s 5 U-f Both 2.00 29.206916 231.218311 3748s 5 U-f Both 2.00 9.544054 119.004739 3748s 5 U-f Both 2.00 2.896512 15.342419 3748s 3748s NWChem SCF Module 3748s ----------------- 3748s 3748s 3748s Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry 3748s 3748s 3748s 3748s ao basis = "ao basis" 3748s functions = 48 3748s atoms = 7 3748s closed shells = 19 3748s open shells = 0 3748s charge = 1.00 3748s wavefunction = RHF 3748s input vectors = atomic 3748s output vectors = ./Au+(H2O)2.movecs 3748s use symmetry = T 3748s symmetry adapt = T 3748s 3748s 3748s Summary of "ao basis" -> "ao basis" (spherical) 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s Au LANL2DZ ECP 8 22 3s3p2d 3748s H 6-31g 2 2 2s 3748s O 6-31g 5 9 3s2p 3748s 3748s 3748s Symmetry analysis of basis 3748s -------------------------- 3748s 3748s a 25 3748s b 23 3748s 3748s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff81955b78] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8195e52a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8189950c] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8189bd1a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff81731d26] 3748s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa32b6a2fe] 3748s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa32b6e748] 3748s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa32b00d14] 3748s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa32b014d4] 3748s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa32a868bc] 3748s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3060c060] 3748s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa305ef8d8] 3748s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa3037ab8e] 3748s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa3037795e] 3748s /usr/bin/nwchem.mpich(+0xe6054) [0x2aa2fee6054] 3748s /usr/bin/nwchem.mpich(+0x3b4da) [0x2aa2fe3b4da] 3748s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2fe3bf38] 3748s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa2fe2a980] 3748s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2fe1fba2] 3748s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2fe20152] 3748s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8142be36] 3748s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8142bf34] 3748s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2fe1dce0] 3748s internal ABORT - process 0 3748s 3748s Running tests/autosym/autosym 3748s 3748s cleaning scratch 3748s copying input and verified output files 3748s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3748s 3748s NWChem execution failed 3748s 2 S 2.22289900E-01 0.700115 3748s 3748s 3 P 2.94124940E+00 0.155916 3748s 3 P 6.83483100E-01 0.607684 3748s 3 P 2.22289900E-01 0.391957 3748s 3748s h (Hydrogen) 3748s ------------ 3748s Exponent Coefficients 3748s -------------- --------------------------------------------------------- 3748s 1 S 3.42525091E+00 0.154329 3748s 1 S 6.23913730E-01 0.535328 3748s 1 S 1.68855400E-01 0.444635 3748s 3748s 3748s 3748s Summary of "ao basis" -> "ao basis" (spherical) 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s c sto-3g 3 5 2s1p 3748s h sto-3g 1 1 1s 3748s 3748s 3748s NWChem SCF Module 3748s ----------------- 3748s 3748s 3748s 3748s ao basis = "ao basis" 3748s functions = 9 3748s atoms = 5 3748s closed shells = 5 3748s open shells = 0 3748s charge = 0.00 3748s wavefunction = RHF 3748s input vectors = atomic 3748s output vectors = ./autosym.movecs 3748s use symmetry = F 3748s symmetry adapt = F 3748s 3748s 3748s Summary of "ao basis" -> "ao basis" (spherical) 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s c sto-3g 3 5 2s1p 3748s h sto-3g 1 1 1s 3748s 3748s 3748s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff91455b78] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9145e52a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9139950c] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9139bd1a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff91231d26] 3748s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa3ffea2fe] 3748s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa3ffee748] 3748s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa3ff80d14] 3748s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3ff814d4] 3748s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa3ff068bc] 3748s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3da8c060] 3748s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3da6f8d8] 3748s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa3d7fab8e] 3748s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa3d7f795e] 3748s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa3d2ba2f2] 3748s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3d2bbf38] 3748s /usr/bin/nwchem.mpich(+0x63e15c) [0x2aa3d8be15c] 3748s /usr/bin/nwchem.mpich(+0x410ea) [0x2aa3d2c10ea] 3748s /usr/bin/nwchem.mpich(+0x412d4) [0x2aa3d2c12d4] 3748s /usr/bin/nwchem.mpich(+0x40224) [0x2aa3d2c0224] 3748s /usr/bin/nwchem.mpich(+0x2acca) [0x2aa3d2aacca] 3748s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3d29fba2] 3748s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3d2a0152] 3748s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff90f2be36] 3748s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff90f2bf34] 3748s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3d29dce0] 3748s internal ABORT - process 0 3748s 3748s Running tests/h2mp2/h2mp2 3748s 3748s cleaning scratch 3748s copying input and verified output files 3748s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3748s 3748s NWChem execution failed 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s H 6-31g 2 2 2s 3748s O 6-31g 5 9 3s2p 3748s 3748s 3748s NWChem SCF Module 3748s ----------------- 3748s 3748s 3748s H2 MP2 gradient at this geometry exposed bug in shell pair ordering 3748s 3748s 3748s 3748s ao basis = "ao basis" 3748s functions = 4 3748s atoms = 2 3748s closed shells = 1 3748s open shells = 0 3748s charge = 0.00 3748s wavefunction = RHF 3748s input vectors = atomic 3748s output vectors = ./h2o.movecs 3748s use symmetry = T 3748s symmetry adapt = T 3748s 3748s 3748s Summary of "ao basis" -> "ao basis" (cartesian) 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s H 6-31g 2 2 2s 3748s O 6-31g 5 9 3s2p 3748s 3748s 3748s Symmetry analysis of basis 3748s -------------------------- 3748s 3748s a1g 2 3748s a1u 0 3748s a2g 0 3748s a2u 2 3748s b1g 0 3748s b1u 0 3748s b2g 0 3748s b2u 0 3748s eg 0 3748s eu 0 3748s 3748s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff96255b78] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9625e52a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9619950c] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9619bd1a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff96031d26] 3748s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2846a2fe] 3748s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2846e748] 3748s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa28400d14] 3748s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa284014d4] 3748s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa283868bc] 3748s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa25f0c060] 3748s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa25eef8d8] 3748s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa25c7ab8e] 3748s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa25c7795e] 3748s /usr/bin/nwchem.mpich(+0xe6054) [0x2aa257e6054] 3748s /usr/bin/nwchem.mpich(+0x3cae8) [0x2aa2573cae8] 3748s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2573e518] 3748s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa2572a9c6] 3748s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2571fba2] 3748s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa25720152] 3748s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff95d2be36] 3748s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff95d2bf34] 3748s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2571dce0] 3748s internal ABORT - process 0 3748s 3748s Running tests/h2o/h2o 3748s 3748s cleaning scratch 3748s copying input and verified output files 3748s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3748s 3748s NWChem execution failed 3748s 1 S 1.87311370E+01 0.033495 3748s 1 S 2.82539370E+00 0.234727 3748s 1 S 6.40121700E-01 0.813757 3748s 3748s 2 S 1.61277800E-01 1.000000 3748s 3748s 3748s 3748s Summary of "ao basis" -> "" (cartesian) 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s O 6-31g* 6 15 3s2p1d 3748s H 6-31g* 2 2 2s 3748s 3748s 3748s NWChem SCF Module 3748s ----------------- 3748s 3748s 3748s 3748s ao basis = "ao basis" 3748s functions = 19 3748s atoms = 3 3748s closed shells = 5 3748s open shells = 0 3748s charge = 0.00 3748s wavefunction = RHF 3748s input vectors = atomic 3748s output vectors = ./h2o-dat.movecs 3748s use symmetry = T 3748s symmetry adapt = T 3748s 3748s 3748s Summary of "ao basis" -> "ao basis" (cartesian) 3748s ------------------------------------------------------------------------------ 3748s Tag Description Shells Functions and Types 3748s ---------------- ------------------------------ ------ --------------------- 3748s O 6-31g* 6 15 3s2p1d 3748s H 6-31g* 2 2 2s 3748s 3748s 3748s Symmetry analysis of basis 3748s -------------------------- 3748s 3748s a1 10 3748s a2 1 3748s b1 5 3748s b2 3 3748s 3748s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffb0355b78] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffb035e52a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffb029950c] 3748s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffb029bd1a] 3748s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffb0131d26] 3748s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa1536a2fe] 3748s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa1536e748] 3748s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa15300d14] 3748s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa153014d4] 3748s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa152868bc] 3748s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa12e0c060] 3748s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa12def8d8] 3748s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa12b7ab8e] 3748s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa12b7795e] 3748s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa12b2ba72] 3748s /usr/bin/nwchem.mpich(+0x3c8b4) [0x2aa1263c8b4] 3748s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa1263e518] 3748s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa1262a9c6] 3748s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa1261fba2] 3748s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa12620152] 3748s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffafe2be36] 3748s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffafe2bf34] 3748s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa1261dce0] 3748s internal ABORT - process 0 3748s 3748s Running tests/hess_h2o/hess_h2o 3748s 3748s cleaning scratch 3748s copying input and verified output files 3748s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3748s 3749s NWChem execution failed 3749s 3749s Symmetry information 3749s -------------------- 3749s 3749s Group name C2v 3749s Group number 16 3749s Group order 4 3749s No. of unique centers 2 3749s 3749s Symmetry unique atoms 3749s 3749s 1 2 3749s 3749s NWChem SCF Module 3749s ----------------- 3749s 3749s 3749s Water 3749s 3749s 3749s 3749s ao basis = "ao basis" 3749s functions = 7 3749s atoms = 3 3749s closed shells = 5 3749s open shells = 0 3749s charge = 0.00 3749s wavefunction = RHF 3749s input vectors = atomic 3749s output vectors = ./h2o.movecs 3749s use symmetry = T 3749s symmetry adapt = T 3749s 3749s 3749s Summary of "ao basis" -> "ao basis" (cartesian) 3749s ------------------------------------------------------------------------------ 3749s Tag Description Shells Functions and Types 3749s ---------------- ------------------------------ ------ --------------------- 3749s H sto-3g 1 1 1s 3749s O sto-3g 3 5 2s1p 3749s 3749s 3749s Symmetry analysis of basis 3749s -------------------------- 3749s 3749s a1 4 3749s a2 0 3749s b1 2 3749s b2 1 3749s 3749s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff80b55b78] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff80b5e52a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff80a9950c] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff80a9bd1a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff80931d26] 3749s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0616a2fe] 3749s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0616e748] 3749s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa06100d14] 3749s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa061014d4] 3749s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa060868bc] 3749s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa03c0c060] 3749s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa03bef8d8] 3749s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa0397ab8e] 3749s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa0397795e] 3749s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa0392ba72] 3749s /usr/bin/nwchem.mpich(+0x3c8b4) [0x2aa0343c8b4] 3749s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa0343e518] 3749s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa0357c314] 3749s /usr/bin/nwchem.mpich(+0x3f35e) [0x2aa0343f35e] 3749s /usr/bin/nwchem.mpich(+0x2aabc) [0x2aa0342aabc] 3749s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0341fba2] 3749s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa03420152] 3749s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8062be36] 3749s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8062bf34] 3749s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0341dce0] 3749s internal ABORT - process 0 3749s 3749s Running tests/prop_h2o/prop_h2o 3749s 3749s cleaning scratch 3749s copying input and verified output files 3749s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3749s 3749s NWChem execution failed 3749s 2 Stretch 1 3 1.12245 3749s 3 Bend 2 1 3 120.45993 3749s 3749s 3749s XYZ format geometry 3749s ------------------- 3749s 3 3749s geometry 3749s o 0.00000000 0.00000000 0.06237230 3749s h -0.97431500 0.00000000 -0.49494670 3749s h 0.97431500 0.00000000 -0.49494670 3749s 3749s library name resolved from: environment 3749s library file name is: 3749s 3749s NWChem Property Module 3749s ---------------------- 3749s 3749s 3749s h2o 3749s 3749s NWChem SCF Module 3749s ----------------- 3749s 3749s 3749s h2o 3749s 3749s 3749s 3749s ao basis = "ao basis" 3749s functions = 7 3749s atoms = 3 3749s closed shells = 5 3749s open shells = 0 3749s charge = 0.00 3749s wavefunction = RHF 3749s input vectors = atomic 3749s output vectors = ./prop_h2o.movecs 3749s use symmetry = F 3749s symmetry adapt = F 3749s 3749s 3749s Summary of "ao basis" -> "ao basis" (cartesian) 3749s ------------------------------------------------------------------------------ 3749s Tag Description Shells Functions and Types 3749s ---------------- ------------------------------ ------ --------------------- 3749s H sto-3g 1 1 1s 3749s O sto-3g 3 5 2s1p 3749s 3749s 3749s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff9f155b78] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9f15e52a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9f09950c] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9f09bd1a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff9ef31d26] 3749s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2a46a2fe] 3749s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2a46e748] 3749s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa2a400d14] 3749s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2a4014d4] 3749s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa2a3868bc] 3749s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa27f0c060] 3749s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa27eef8d8] 3749s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa27c7ab8e] 3749s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa27c7795e] 3749s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa2773a2f2] 3749s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2773bf38] 3749s /usr/bin/nwchem.mpich(+0x833f84) [0x2aa27f33f84] 3749s /usr/bin/nwchem.mpich(+0x82d562) [0x2aa27f2d562] 3749s /usr/bin/nwchem.mpich(+0x2eca4) [0x2aa2772eca4] 3749s /usr/bin/nwchem.mpich(+0x2aa0c) [0x2aa2772aa0c] 3749s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2771fba2] 3749s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa27720152] 3749s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9ec2be36] 3749s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9ec2bf34] 3749s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2771dce0] 3749s internal ABORT - process 0 3749s 3749s Running tests/geom_zmatrix/geom_zmatrix 3749s 3749s cleaning scratch 3749s copying input and verified output files 3749s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3749s 3749s NWChem execution failed 3749s 3749s 3749s Basis "ao basis" -> "ao basis" (cartesian) 3749s ----- 3749s O (Oxygen) 3749s ---------- 3749s Exponent Coefficients 3749s -------------- --------------------------------------------------------- 3749s 1 S 5.48467170E+03 0.001831 3749s 1 S 8.25234950E+02 0.013950 3749s 1 S 1.88046960E+02 0.068445 3749s 1 S 5.29645000E+01 0.232714 3749s 1 S 1.68975700E+01 0.470193 3749s 1 S 5.79963530E+00 0.358521 3749s 3749s 2 S 1.55396160E+01 -0.110778 3749s 2 S 3.59993360E+00 -0.148026 3749s 2 S 1.01376180E+00 1.130767 3749s 3749s 3 P 1.55396160E+01 0.070874 3749s 3 P 3.59993360E+00 0.339753 3749s 3 P 1.01376180E+00 0.727159 3749s 3749s 4 S 2.70005800E-01 1.000000 3749s 3749s 5 P 2.70005800E-01 1.000000 3749s 3749s 6 D 8.00000000E-01 1.000000 3749s 3749s H (Hydrogen) 3749s ------------ 3749s Exponent Coefficients 3749s -------------- --------------------------------------------------------- 3749s 1 S 1.87311370E+01 0.033495 3749s 1 S 2.82539370E+00 0.234727 3749s 1 S 6.40121700E-01 0.813757 3749s 3749s 2 S 1.61277800E-01 1.000000 3749s 3749s 3749s 3749s Summary of "ao basis" -> "ao basis" (cartesian) 3749s ------------------------------------------------------------------------------ 3749s Tag Description Shells Functions and Types 3749s ---------------- ------------------------------ ------ --------------------- 3749s O 6-31G* 6 15 3s2p1d 3749s H 6-31G* 2 2 2s 3749s 3749s 3749s 3749s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffbb555b78] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffbb55e52a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffbb49950c] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffbb49bd1a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffbb331d26] 3749s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa36eea2fe] 3749s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa36eee748] 3749s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa36e80d14] 3749s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa36e814d4] 3749s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa36e068bc] 3749s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3498c060] 3749s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3496f8d8] 3749s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa346fab8e] 3749s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa3441f1b2] 3749s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa3441f8e0] 3749s /usr/bin/nwchem.mpich(+0x3a548) [0x2aa341ba548] 3749s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa341bbf38] 3749s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa341aa980] 3749s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3419fba2] 3749s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa341a0152] 3749s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffbb02be36] 3749s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffbb02bf34] 3749s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3419dce0] 3749s internal ABORT - process 0 3749s 3749s Running tests/rimp2_ne/rimp2_ne 3749s 3749s cleaning scratch 3749s copying input and verified output files 3749s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3749s 3749s NWChem execution failed 3749s 2 3749s geometry 3749s Ne 0.00000000 0.00000000 -1.35000000 3749s Ne 0.00000000 0.00000000 1.35000000 3749s 3749s library name resolved from: environment 3749s library file name is: 3749s 3749s NWChem SCF Module 3749s ----------------- 3749s 3749s 3749s ne dimer test for 3c integral bug 3749s 3749s 3749s 3749s ao basis = "ao basis" 3749s functions = 70 3749s atoms = 2 3749s closed shells = 10 3749s open shells = 0 3749s charge = 0.00 3749s wavefunction = RHF 3749s input vectors = atomic 3749s output vectors = ./ne2.movecs 3749s use symmetry = T 3749s symmetry adapt = T 3749s 3749s 3749s Summary of "ao basis" -> "ao basis" (cartesian) 3749s ------------------------------------------------------------------------------ 3749s Tag Description Shells Functions and Types 3749s ---------------- ------------------------------ ------ --------------------- 3749s Ne cc-pVTZ 10 35 4s3p2d1f 3749s 3749s 3749s Symmetry analysis of basis 3749s -------------------------- 3749s 3749s a1g 13 3749s a1u 0 3749s a2g 0 3749s a2u 13 3749s b1g 3 3749s b1u 3 3749s b2g 3 3749s b2u 3 3749s eg 16 3749s eu 16 3749s 3749s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffa2355b78] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffa235e52a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa229950c] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa229bd1a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa2131d26] 3749s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa3ffea2fe] 3749s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa3ffee748] 3749s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa3ff80d14] 3749s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3ff814d4] 3749s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa3ff068bc] 3749s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3da8c060] 3749s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3da6f8d8] 3749s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa3d7fab8e] 3749s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa3d7f795e] 3749s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa3d2ba2f2] 3749s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3d2bbf38] 3749s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa3d2aa980] 3749s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3d29fba2] 3749s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3d2a0152] 3749s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa1e2be36] 3749s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa1e2bf34] 3749s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3d29dce0] 3749s internal ABORT - process 0 3749s 3749s Running tests/small_intchk/small_intchk 3749s 3749s cleaning scratch 3749s copying input and verified output files 3749s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3749s 3749s NWChem execution failed 3749s 3749s 3749s util_version: stubbed out. Use 'make version' in the util directory to build version info 3749s 3749s Task times cpu: 0.0s wall: 0.0s 3749s 3749s 3749s NWChem Input Module 3749s ------------------- 3749s 3749s 3749s NWChem SCF Module 3749s ----------------- 3749s 3749s 3749s test case for integral methods 3749s 3749s 3749s 3749s ao basis = "nsp_sph_ngc" 3749s functions = 88 3749s atoms = 4 3749s closed shells = 8 3749s open shells = 0 3749s charge = 0.00 3749s wavefunction = RHF 3749s input vectors = atomic 3749s output vectors = ./small_intchk.movecs 3749s use symmetry = T 3749s symmetry adapt = T 3749s 3749s 3749s Summary of "ao basis" -> "nsp_sph_ngc" (spherical) 3749s ------------------------------------------------------------------------------ 3749s Tag Description Shells Functions and Types 3749s ---------------- ------------------------------ ------ --------------------- 3749s C user specified 10 38 3s3p2d1f1g 3749s O user specified 10 38 3s3p2d1f1g 3749s H user specified 4 6 3s1p 3749s 3749s 3749s Symmetry analysis of basis 3749s -------------------------- 3749s 3749s a1 35 3749s a2 11 3749s b1 19 3749s b2 23 3749s 3749s texas integral default override: limxmem = 4000000 3749s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff8f155b78] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8f15e52a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8f09950c] 3749s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8f09bd1a] 3749s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff8ef31d26] 3749s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0e7ea2fe] 3749s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0e7ee748] 3749s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa0e780d14] 3749s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0e7814d4] 3749s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa0e7068bc] 3749s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0c28c060] 3749s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa0c26f8d8] 3749s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa0bffab8e] 3749s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa0bff795e] 3749s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa0baba2f2] 3749s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0babbf38] 3749s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa0baaa980] 3749s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0ba9fba2] 3749s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0baa0152] 3749s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8ec2be36] 3749s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8ec2bf34] 3749s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0ba9dce0] 3749s internal ABORT - process 0 3749s 3749s Running tests/tagcheck/tagcheck 3749s 3749s cleaning scratch 3749s copying input and verified output files 3749s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3749s 3750s NWChem execution failed 3750s 2 h | 4 F | 5 cA | 180.00 3750s 3 F | 5 cA | 4 F | 180.00 3750s ------------------------------------------------------------------------------ 3750s number of included internuclear angles: 3 3750s ============================================================================== 3750s 3750s 3750s 3750s NWChem SCF Module 3750s ----------------- 3750s 3750s 3750s tag matching check with ECPs 3750s 3750s 3750s 3750s ao basis = "ao basis" 3750s functions = 32 3750s atoms = 5 3750s closed shells = 15 3750s open shells = 0 3750s charge = 0.00 3750s wavefunction = RHF 3750s input vectors = atomic 3750s output vectors = ./tagbug.movecs 3750s use symmetry = T 3750s symmetry adapt = T 3750s 3750s 3750s Summary of "ao basis" -> "ao basis" (cartesian) 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s Ca lanl2dz ecp 6 12 3s3p 3750s F 6-31g 5 9 3s2p 3750s H sto-3g 1 1 1s 3750s 3750s 3750s Symmetry analysis of basis 3750s -------------------------- 3750s 3750s ag 9 3750s au 0 3750s b1g 0 3750s b1u 9 3750s b2g 2 3750s b2u 5 3750s b3g 2 3750s b3u 5 3750s 3750s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff89955b78] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8995e52a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8989950c] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8989bd1a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff89731d26] 3750s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa07f6a2fe] 3750s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa07f6e748] 3750s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa07f00d14] 3750s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa07f014d4] 3750s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa07e868bc] 3750s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa05a0c060] 3750s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa059ef8d8] 3750s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa0577ab8e] 3750s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa0577795e] 3750s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa0572ba72] 3750s /usr/bin/nwchem.mpich(+0x3c8b4) [0x2aa0523c8b4] 3750s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa0523e518] 3750s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa0522a9c6] 3750s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0521fba2] 3750s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa05220152] 3750s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8942be36] 3750s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8942bf34] 3750s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0521dce0] 3750s internal ABORT - process 0 3750s 3750s Running tests/testtab/testtab 3750s 3750s cleaning scratch 3750s copying input and verified output files 3750s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3750s 3750s NWChem execution failed 3750s -------------- --------------------------------------------------------- 3750s 1 S 5.44717800E+00 0.156285 3750s 1 S 8.24547000E-01 0.904691 3750s 3750s 2 S 1.83192000E-01 1.000000 3750s 3750s 3750s 3750s Summary of "ao basis" -> "" (cartesian) 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s o 3-21g 5 9 3s2p 3750s h 3-21g 2 2 2s 3750s 3750s 3750s NWChem SCF Module 3750s ----------------- 3750s 3750s 3750s 3750s ao basis = "ao basis" 3750s functions = 13 3750s atoms = 3 3750s closed shells = 5 3750s open shells = 0 3750s charge = 0.00 3750s wavefunction = RHF 3750s input vectors = atomic 3750s output vectors = ./tabby.movecs 3750s use symmetry = T 3750s symmetry adapt = T 3750s 3750s 3750s Summary of "ao basis" -> "ao basis" (cartesian) 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s o 3-21g 5 9 3s2p 3750s h 3-21g 2 2 2s 3750s 3750s 3750s Symmetry analysis of basis 3750s -------------------------- 3750s 3750s a1 7 3750s a2 0 3750s b1 2 3750s b2 4 3750s 3750s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff9af55b78] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9af5e52a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9ae9950c] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9ae9bd1a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff9ad31d26] 3750s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa13dea2fe] 3750s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa13dee748] 3750s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa13d80d14] 3750s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa13d814d4] 3750s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa13d068bc] 3750s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa1188c060] 3750s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa1186f8d8] 3750s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa115fab8e] 3750s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa115f795e] 3750s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa115aba72] 3750s /usr/bin/nwchem.mpich(+0x3c8b4) [0x2aa110bc8b4] 3750s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa110be518] 3750s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa110aa9c6] 3750s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa1109fba2] 3750s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa110a0152] 3750s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9aa2be36] 3750s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9aa2bf34] 3750s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa1109dce0] 3750s internal ABORT - process 0 3750s 3750s Running tests/h2o_dk/h2o_dk 3750s 3750s cleaning scratch 3750s copying input and verified output files 3750s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3750s 3750s NWChem execution failed 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s O user specified 6 10 4s2p 3750s H user specified 2 2 2s 3750s 3750s 3750s 3750s Douglas-Kroll integrals are switched on ! 3750s 3750s Integrals for the no-pair equation with external-field projection operators 3750s will be computed (Douglas-Kroll-Hess). 3750s 3750s 3750s The speed of light used in the relativistic calculations is 0.1370360E+03au. 3750s 3750s NWChem SCF Module 3750s ----------------- 3750s 3750s 3750s 3750s ao basis = "ao basis" 3750s functions = 14 3750s atoms = 3 3750s closed shells = 5 3750s open shells = 0 3750s charge = 0.00 3750s wavefunction = RHF 3750s input vectors = atomic 3750s output vectors = ./h2o.movecs 3750s use symmetry = T 3750s symmetry adapt = T 3750s 3750s 3750s Summary of "ao basis" -> "ao basis" (spherical) 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s O user specified 6 10 4s2p 3750s H user specified 2 2 2s 3750s 3750s 3750s Symmetry analysis of basis 3750s -------------------------- 3750s 3750s a1 8 3750s a2 0 3750s b1 4 3750s b2 2 3750s 3750s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffbd155b78] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffbd15e52a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffbd09950c] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffbd09bd1a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffbcf31d26] 3750s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0e76a2fe] 3750s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0e76e748] 3750s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa0e700d14] 3750s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0e7014d4] 3750s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa0e6868bc] 3750s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0c20c060] 3750s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa0c1ef8d8] 3750s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa0bf7ab8e] 3750s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa0bf7795e] 3750s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa0ba3a2f2] 3750s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0ba3bf38] 3750s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa0ba2a980] 3750s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0ba1fba2] 3750s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0ba20152] 3750s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffbcc2be36] 3750s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffbcc2bf34] 3750s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0ba1dce0] 3750s internal ABORT - process 0 3750s 3750s Running tests/cosmo_h2o/cosmo_h2o 3750s 3750s cleaning scratch 3750s copying input and verified output files 3750s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3750s 3750s NWChem execution failed 3750s 1 ( 20, 0 ) 0 3750s 2 ( 20, 0 ) 0 3750s 3 ( 20, 0 ) 0 3750s number of -cosmo- surface points = 60 3750s molecular surface = 33.557 angstrom**2 3750s molecular volume = 14.080 angstrom**3 3750s G(cav/disp) = 1.028 kcal/mol 3750s -lineq- algorithm = 0 3750s -bem- low level = 2 3750s -bem- from -octahedral- 3750s gaussian surface charge width = 4.50000 3750s degree of switching = 1.00000 3750s switching function tolerance = 0.00010 3750s atomic radii = 3750s -------------- 3750s 1 8.000 1.400 3750s 2 1.000 1.160 3750s 3 1.000 1.160 3750s ...... end of -cosmo- initialization ...... 3750s 3750s 3750s NWChem SCF Module 3750s ----------------- 3750s 3750s 3750s h2o 3750s 3750s 3750s 3750s ao basis = "ao basis" 3750s functions = 25 3750s atoms = 3 3750s closed shells = 5 3750s open shells = 0 3750s charge = 0.00 3750s wavefunction = RHF 3750s input vectors = atomic 3750s output vectors = ./cosmo_h2o_dat.movecs 3750s use symmetry = F 3750s symmetry adapt = F 3750s 3750s 3750s Summary of "ao basis" -> "ao basis" (cartesian) 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s o 6-31g** 6 15 3s2p1d 3750s h 6-31g** 3 5 2s1p 3750s 3750s 3750s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff9a755b78] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9a75e52a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9a69950c] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9a69bd1a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff9a531d26] 3750s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa21bea2fe] 3750s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa21bee748] 3750s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa21b80d14] 3750s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa21b814d4] 3750s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa21b068bc] 3750s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa1f68c060] 3750s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa1f66f8d8] 3750s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa1f3fab8e] 3750s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa1f3f795e] 3750s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa1eeba2f2] 3750s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1eebbf38] 3750s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa1eeaa980] 3750s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa1ee9fba2] 3750s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1eea0152] 3750s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9a22be36] 3750s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9a22bf34] 3750s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa1ee9dce0] 3750s internal ABORT - process 0 3750s 3750s Running tests/ch5n_nbo/ch5n_nbo 3750s 3750s cleaning scratch 3750s copying input and verified output files 3750s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3750s 3750s NWChem execution failed 3750s ============================================================================== 3750s internuclear angles 3750s ------------------------------------------------------------------------------ 3750s center 1 | center 2 | center 3 | degrees 3750s ------------------------------------------------------------------------------ 3750s 2 N | 1 C | 3 H | 109.47 3750s 2 N | 1 C | 4 H | 109.47 3750s 2 N | 1 C | 5 H | 109.47 3750s 3 H | 1 C | 4 H | 109.47 3750s 3 H | 1 C | 5 H | 109.47 3750s 4 H | 1 C | 5 H | 109.47 3750s 1 C | 2 N | 6 H | 109.47 3750s 1 C | 2 N | 7 H | 109.47 3750s 6 H | 2 N | 7 H | 109.47 3750s ------------------------------------------------------------------------------ 3750s number of included internuclear angles: 9 3750s ============================================================================== 3750s 3750s 3750s 3750s NWChem SCF Module 3750s ----------------- 3750s 3750s 3750s Methylamine...rhf/3-21g//Pople-Gordon standard geometry 3750s 3750s 3750s 3750s ao basis = "ao basis" 3750s functions = 28 3750s atoms = 7 3750s closed shells = 9 3750s open shells = 0 3750s charge = 0.00 3750s wavefunction = RHF 3750s input vectors = atomic 3750s output vectors = ./methylamine.movecs 3750s use symmetry = F 3750s symmetry adapt = F 3750s 3750s 3750s Summary of "ao basis" -> "ao basis" (cartesian) 3750s ------------------------------------------------------------------------------ 3750s Tag Description Shells Functions and Types 3750s ---------------- ------------------------------ ------ --------------------- 3750s C 3-21g 5 9 3s2p 3750s N 3-21g 5 9 3s2p 3750s H 3-21g 2 2 2s 3750s 3750s 3750s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffaa055b78] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffaa05e52a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa9f9950c] 3750s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa9f9bd1a] 3750s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa9e31d26] 3750s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa1206a2fe] 3750s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa1206e748] 3750s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa12000d14] 3750s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa120014d4] 3750s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa11f868bc] 3750s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0fb0c060] 3750s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa0faef8d8] 3750s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa0f87ab8e] 3750s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa0f87795e] 3750s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa0f33a2f2] 3750s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa0f33bf38] 3750s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa0f32a980] 3750s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0f31fba2] 3750s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa0f320152] 3750s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa9b2be36] 3750s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa9b2bf34] 3750s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0f31dce0] 3750s internal ABORT - process 0 3750s 3750s Running tests/h2s_finite/h2s_finite 3750s 3750s cleaning scratch 3751s copying input and verified output files 3751s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3751s 3751s NWChem execution failed 3751s 3751s 3 P 7.27000000E-01 1.000000 3751s 3751s 3751s 3751s Summary of "ao basis" -> "" (spherical) 3751s ------------------------------------------------------------------------------ 3751s Tag Description Shells Functions and Types 3751s ---------------- ------------------------------ ------ --------------------- 3751s S user specified 11 27 5s4p2d 3751s H user specified 3 5 2s1p 3751s 3751s 3751s NWChem SCF Module 3751s ----------------- 3751s 3751s 3751s H2S with finite nucleus at 134pm, 95 degrees 3751s 3751s 3751s 3751s ao basis = "ao basis" 3751s functions = 37 3751s atoms = 3 3751s closed shells = 9 3751s open shells = 0 3751s charge = 0.00 3751s wavefunction = RHF 3751s input vectors = atomic 3751s output vectors = ./h2s.movecs 3751s use symmetry = T 3751s symmetry adapt = T 3751s 3751s 3751s Summary of "ao basis" -> "ao basis" (spherical) 3751s ------------------------------------------------------------------------------ 3751s Tag Description Shells Functions and Types 3751s ---------------- ------------------------------ ------ --------------------- 3751s S user specified 11 27 5s4p2d 3751s H user specified 3 5 2s1p 3751s 3751s 3751s Symmetry analysis of basis 3751s -------------------------- 3751s 3751s a1 17 3751s a2 3 3751s b1 10 3751s b2 7 3751s 3751s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff9da55b78] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9da5e52a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9d99950c] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9d99bd1a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff9d831d26] 3751s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa1b4ea2fe] 3751s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa1b4ee748] 3751s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa1b480d14] 3751s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1b4814d4] 3751s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa1b4068bc] 3751s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa18f8c060] 3751s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa18f6f8d8] 3751s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa18cfab8e] 3751s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa18cf795e] 3751s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa187ba2f2] 3751s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa187bbf38] 3751s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa187aa980] 3751s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa1879fba2] 3751s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa187a0152] 3751s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9d52be36] 3751s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9d52bf34] 3751s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa1879dce0] 3751s internal ABORT - process 0 3751s 3751s Running tests/pyqa3/pyqa3 3751s 3751s cleaning scratch 3751s copying input and verified output files 3751s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3751s 3751s NWChem execution failed 3751s f t f 3751s 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s zeroes 3751s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffa8355b78] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffa835e52a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa829950c] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa829bd1a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa8131d26] 3751s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2c36a2fe] 3751s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2c36e748] 3751s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa2c300d14] 3751s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2c3014d4] 3751s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa2c2868bc] 3751s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa29e0c060] 3751s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa29def8d8] 3751s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa29b7ab8e] 3751s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa29b7795e] 3751s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa2963a2f2] 3751s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2963bf38] 3751s /usr/bin/nwchem.mpich(+0x12cb44c) [0x2aa2a8cb44c] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(+0x1f878e) [0x3ffa8cf878e] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(_PyObject_MakeTpCall+0x88) [0x3ffa8c85188] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(PyObject_Vectorcall+0xb0) [0x3ffa8c854f0] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(_PyEval_EvalFrameDefault+0x51b6) [0x3ffa8de7c66] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(PyEval_EvalCode+0x288) [0x3ffa8df13d8] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(+0x3591e0) [0x3ffa8e591e0] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(+0x35930c) [0x3ffa8e5930c] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(_PyRun_SimpleFileObject+0x19a) [0x3ffa8e5c71a] 3751s /lib/s390x-linux-gnu/libpython3.12.so.1.0(PyRun_SimpleFileExFlags+0x4c) [0x3ffa8e5cc4c] 3751s /usr/bin/nwchem.mpich(+0x12c83ca) [0x2aa2a8c83ca] 3751s /usr/bin/nwchem.mpich(+0x2a122) [0x2aa2962a122] 3751s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2961fba2] 3751s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa29620152] 3751s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa7e2be36] 3751s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa7e2bf34] 3751s internal ABORT - process 0 3751s 3751s Running tests/startag/startag 3751s 3751s cleaning scratch 3751s copying input and verified output files 3751s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3751s 3751s NWChem execution failed 3751s 1 S 1.87311370E+01 0.033495 3751s 1 S 2.82539370E+00 0.234727 3751s 1 S 6.40121700E-01 0.813757 3751s 3751s 2 S 1.61277800E-01 1.000000 3751s 3751s 3751s 3751s Summary of "ao basis" -> "ao basis" (cartesian) 3751s ------------------------------------------------------------------------------ 3751s Tag Description Shells Functions and Types 3751s ---------------- ------------------------------ ------ --------------------- 3751s O 6-31g* 6 15 3s2p1d 3751s H 6-31g* 2 2 2s 3751s 3751s 3751s NWChem SCF Module 3751s ----------------- 3751s 3751s 3751s 3751s ao basis = "ao basis" 3751s functions = 19 3751s atoms = 3 3751s closed shells = 5 3751s open shells = 0 3751s charge = 0.00 3751s wavefunction = RHF 3751s input vectors = atomic 3751s output vectors = ./h2o.movecs 3751s use symmetry = T 3751s symmetry adapt = T 3751s 3751s 3751s Summary of "ao basis" -> "ao basis" (cartesian) 3751s ------------------------------------------------------------------------------ 3751s Tag Description Shells Functions and Types 3751s ---------------- ------------------------------ ------ --------------------- 3751s O 6-31g* 6 15 3s2p1d 3751s H 6-31g* 2 2 2s 3751s 3751s 3751s Symmetry analysis of basis 3751s -------------------------- 3751s 3751s a1 10 3751s a2 1 3751s b1 5 3751s b2 3 3751s 3751s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff9ff55b78] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9ff5e52a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9fe9950c] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9fe9bd1a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff9fd31d26] 3751s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2856a2fe] 3751s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2856e748] 3751s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa28500d14] 3751s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa285014d4] 3751s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa284868bc] 3751s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa2600c060] 3751s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa25fef8d8] 3751s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa25d7ab8e] 3751s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa25d7795e] 3751s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa2583a2f2] 3751s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa2583bf38] 3751s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa2582a980] 3751s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2581fba2] 3751s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa25820152] 3751s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9fa2be36] 3751s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9fa2bf34] 3751s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2581dce0] 3751s internal ABORT - process 0 3751s 3751s Running tests/esp/esp 3751s 3751s cleaning scratch 3751s copying input and verified output files 3751s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3751s 3751s NWChem execution failed 3751s 4 S 3.41287000E-01 1.054510 3751s 3751s 5 P 2.61584000E+00 -0.014511 3751s 5 P 9.22167000E-01 0.310263 3751s 5 P 3.41287000E-01 0.754483 3751s 3751s 6 S 1.17167000E-01 1.000000 3751s 3751s 7 P 1.17167000E-01 1.000000 3751s 3751s 8 D 6.50000000E-01 1.000000 3751s 3751s 3751s 3751s Summary of "ao basis" -> "" (cartesian) 3751s ------------------------------------------------------------------------------ 3751s Tag Description Shells Functions and Types 3751s ---------------- ------------------------------ ------ --------------------- 3751s H 6-31g* 2 2 2s 3751s C 6-31g* 6 15 3s2p1d 3751s S 6-31g* 8 19 4s3p1d 3751s 3751s 3751s NWChem SCF Module 3751s ----------------- 3751s 3751s 3751s 3751s ao basis = "ao basis" 3751s functions = 61 3751s atoms = 9 3751s closed shells = 17 3751s open shells = 0 3751s charge = 0.00 3751s wavefunction = RHF 3751s input vectors = atomic 3751s output vectors = ./esp.movecs 3751s use symmetry = F 3751s symmetry adapt = F 3751s 3751s 3751s Summary of "ao basis" -> "ao basis" (cartesian) 3751s ------------------------------------------------------------------------------ 3751s Tag Description Shells Functions and Types 3751s ---------------- ------------------------------ ------ --------------------- 3751s H 6-31g* 2 2 2s 3751s C 6-31g* 6 15 3s2p1d 3751s S 6-31g* 8 19 4s3p1d 3751s 3751s 3751s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffa4755b78] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffa475e52a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa469950c] 3751s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa469bd1a] 3751s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa4531d26] 3751s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa212ea2fe] 3751s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa212ee748] 3751s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa21280d14] 3751s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa212814d4] 3751s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa212068bc] 3751s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa1ed8c060] 3751s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa1ed6f8d8] 3751s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa1eafab8e] 3751s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa1eaf795e] 3751s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa1e5ba2f2] 3751s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa1e5bbf38] 3751s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa1e5aa980] 3751s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa1e59fba2] 3751s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa1e5a0152] 3751s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa422be36] 3751s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa422bf34] 3751s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa1e59dce0] 3751s internal ABORT - process 0 3751s 3751s Running tests/esp_uhf/esp_uhf 3751s 3751s cleaning scratch 3751s copying input and verified output files 3751s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3751s 3752s NWChem execution failed 3752s 6 S 1.17167000E-01 1.000000 3752s 3752s 7 P 1.17167000E-01 1.000000 3752s 3752s 8 D 6.50000000E-01 1.000000 3752s 3752s 3752s 3752s Summary of "ao basis" -> "" (cartesian) 3752s ------------------------------------------------------------------------------ 3752s Tag Description Shells Functions and Types 3752s ---------------- ------------------------------ ------ --------------------- 3752s H 6-31g* 2 2 2s 3752s C 6-31g* 6 15 3s2p1d 3752s S 6-31g* 8 19 4s3p1d 3752s 3752s 3752s NWChem SCF Module 3752s ----------------- 3752s 3752s 3752s 3752s ao basis = "ao basis" 3752s functions = 61 3752s atoms = 9 3752s alpha electrons = 17 3752s beta electrons = 17 3752s charge = 0.00 3752s wavefunction = UHF 3752s input vectors = atomic 3752s output vectors = ./esp_uhf.movecs 3752s use symmetry = T 3752s symmetry adapt = T 3752s 3752s 3752s Summary of "ao basis" -> "ao basis" (cartesian) 3752s ------------------------------------------------------------------------------ 3752s Tag Description Shells Functions and Types 3752s ---------------- ------------------------------ ------ --------------------- 3752s H 6-31g* 2 2 2s 3752s C 6-31g* 6 15 3s2p1d 3752s S 6-31g* 8 19 4s3p1d 3752s 3752s 3752s Symmetry analysis of basis 3752s -------------------------- 3752s 3752s a' 44 3752s a" 17 3752s 3752s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff88355b78] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8835e52a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8829950c] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8829bd1a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff88131d26] 3752s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa052ea2fe] 3752s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa052ee748] 3752s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa05280d14] 3752s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa052814d4] 3752s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa052068bc] 3752s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa02d8c060] 3752s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa02d6f8d8] 3752s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa02afab8e] 3752s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa02af795e] 3752s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa025ba2f2] 3752s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa025bbf38] 3752s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa025aa980] 3752s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0259fba2] 3752s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa025a0152] 3752s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff87e2be36] 3752s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff87e2bf34] 3752s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0259dce0] 3752s internal ABORT - process 0 3752s 3752s Running tests/dft_bsse/dft_bsse 3752s 3752s cleaning scratch 3752s copying input and verified output files 3752s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3752s 3752s NWChem execution failed 3752s 5 P 1.04600000E+00 0.508728 3752s 3752s 6 P 2.75300000E-01 1.000000 3752s 3752s 7 P 6.85600000E-02 1.000000 3752s 3752s 8 D 1.18500000E+00 1.000000 3752s 3752s 9 D 3.32000000E-01 1.000000 3752s 3752s 3752s 3752s Summary of "ao basis" -> "" (spherical) 3752s ------------------------------------------------------------------------------ 3752s Tag Description Shells Functions and Types 3752s ---------------- ------------------------------ ------ --------------------- 3752s H aug-cc-pVDZ 5 9 3s2p 3752s O aug-cc-pVDZ 9 23 4s3p2d 3752s bqH aug-cc-pVDZ 5 9 3s2p 3752s bqO aug-cc-pVDZ 9 23 4s3p2d 3752s 3752s 3752s H2O with bqs 3752s ------------ 3752s 3752s NWChem DFT Module 3752s ----------------- 3752s 3752s 3752s H2O with bqs 3752s 3752s 3752s 3752s 3752s Summary of "ao basis" -> "ao basis" (spherical) 3752s ------------------------------------------------------------------------------ 3752s Tag Description Shells Functions and Types 3752s ---------------- ------------------------------ ------ --------------------- 3752s H aug-cc-pVDZ 5 9 3s2p 3752s O aug-cc-pVDZ 9 23 4s3p2d 3752s bqH aug-cc-pVDZ 5 9 3s2p 3752s bqO aug-cc-pVDZ 9 23 4s3p2d 3752s 3752s 3752s Symmetry analysis of basis 3752s -------------------------- 3752s 3752s a' 55 3752s a" 27 3752s 3752s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff8ac55b78] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8ac5e52a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8ab9950c] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8ab9bd1a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff8aa31d26] 3752s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa34aea2fe] 3752s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa34aee748] 3752s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa34a80d14] 3752s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa34a814d4] 3752s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa34a068bc] 3752s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3258c060] 3752s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3256f8d8] 3752s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa322fab8e] 3752s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa3201f1b2] 3752s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa3201f8e0] 3752s /usr/bin/nwchem.mpich(+0x3a548) [0x2aa31dba548] 3752s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa31dbbf38] 3752s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa31daa980] 3752s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa31d9fba2] 3752s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa31da0152] 3752s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8a72be36] 3752s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8a72bf34] 3752s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa31d9dce0] 3752s internal ABORT - process 0 3752s 3752s Running tests/dplot_dft/dplot_dft 3752s 3752s cleaning scratch 3752s copying input and verified output files 3752s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3752s 3752s NWChem execution failed 3752s -------------- --------------------------------------------------------- 3752s 1 S 9.91061690E+01 0.154329 3752s 1 S 1.80523120E+01 0.535328 3752s 1 S 4.88566020E+00 0.444635 3752s 3752s 2 S 3.78045590E+00 -0.099967 3752s 2 S 8.78496600E-01 0.399513 3752s 2 S 2.85714400E-01 0.700115 3752s 3752s 3 P 3.78045590E+00 0.155916 3752s 3 P 8.78496600E-01 0.607684 3752s 3 P 2.85714400E-01 0.391957 3752s 3752s 3752s 3752s Summary of "ao basis" -> "" (cartesian) 3752s ------------------------------------------------------------------------------ 3752s Tag Description Shells Functions and Types 3752s ---------------- ------------------------------ ------ --------------------- 3752s n sto-3g 3 5 2s1p 3752s 3752s 3752s 3752s NWChem DFT Module 3752s ----------------- 3752s 3752s 3752s 3752s 3752s Summary of "ao basis" -> "ao basis" (cartesian) 3752s ------------------------------------------------------------------------------ 3752s Tag Description Shells Functions and Types 3752s ---------------- ------------------------------ ------ --------------------- 3752s n sto-3g 3 5 2s1p 3752s 3752s 3752s Symmetry analysis of basis 3752s -------------------------- 3752s 3752s a1g 3 3752s a1u 0 3752s a2g 0 3752s a2u 3 3752s b1g 0 3752s b1u 0 3752s b2g 0 3752s b2u 0 3752s eg 2 3752s eu 2 3752s 3752s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff8d555b78] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8d55e52a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8d49950c] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8d49bd1a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff8d331d26] 3752s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa337ea2fe] 3752s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa337ee748] 3752s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa33780d14] 3752s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa337814d4] 3752s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa337068bc] 3752s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3128c060] 3752s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3126f8d8] 3752s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa30ffab8e] 3752s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa30d1f1b2] 3752s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa30d1f8e0] 3752s /usr/bin/nwchem.mpich(+0x3a548) [0x2aa30aba548] 3752s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa30abbf38] 3752s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa30aaa980] 3752s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa30a9fba2] 3752s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa30aa0152] 3752s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8d02be36] 3752s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8d02bf34] 3752s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa30a9dce0] 3752s internal ABORT - process 0 3752s 3752s Running tests/dft_meta/dft_meta 3752s 3752s cleaning scratch 3752s copying input and verified output files 3752s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3752s 3752s NWChem execution failed 3752s 3752s Geometry "geometry" -> "geometry" 3752s --------------------------------- 3752s 3752s Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 3752s 3752s No. Tag Charge X Y Z 3752s ---- ---------------- ---------- -------------- -------------- -------------- 3752s 1 c 6.0000 0.00000000 0.00000000 0.00000000 3752s 2 h 1.0000 1.17722580 1.17722580 1.17722580 3752s 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 3752s 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 3752s 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 3752s 3752s Atomic Mass 3752s ----------- 3752s 3752s c 12.000000 3752s h 1.007825 3752s 3752s 3752s Effective nuclear repulsion energy (a.u.) 13.5723553045 3752s 3752s Nuclear Dipole moment (a.u.) 3752s ---------------------------- 3752s X Y Z 3752s ---------------- ---------------- ---------------- 3752s 0.0000000000 0.0000000000 0.0000000000 3752s 3752s Symmetry information 3752s -------------------- 3752s 3752s Group name Td 3752s Group number 42 3752s Group order 24 3752s No. of unique centers 2 3752s 3752s Symmetry unique atoms 3752s 3752s 1 2 3752s 3752s 3752s NWChem DFT Module 3752s ----------------- 3752s 3752s 3752s Methane Molecule META GGA XC 3752s 3752s 3752s 3752s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffac955b78] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffac95e52a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffac89950c] 3752s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffac89bd1a] 3752s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffac731d26] 3752s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa307ea2fe] 3752s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa307ee748] 3752s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa30780d14] 3752s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa307814d4] 3752s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa307068bc] 3752s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa2e28c060] 3752s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa2e26f8d8] 3752s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa2dffab8e] 3752s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa2dd1f1b2] 3752s /usr/bin/nwchem.mpich(+0x2145b8) [0x2aa2dc945b8] 3752s /usr/bin/nwchem.mpich(+0x3c912) [0x2aa2dabc912] 3752s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2dabe518] 3752s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa2dbfc314] 3752s /usr/bin/nwchem.mpich(+0x3f35e) [0x2aa2dabf35e] 3752s /usr/bin/nwchem.mpich(+0x2aabc) [0x2aa2daaaabc] 3752s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2da9fba2] 3752s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2daa0152] 3752s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffac42be36] 3752s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffac42bf34] 3752s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2da9dce0] 3752s internal ABORT - process 0 3752s 3752s Running tests/dft_mpwb1khf/dft_mpwb1khf 3752s 3752s cleaning scratch 3752s copying input and verified output files 3752s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3752s 3753s NWChem execution failed 3753s 3753s 4 S 3.58151393E-01 1.000000 3753s 3753s 5 P 3.58151393E-01 1.000000 3753s 3753s 6 S 1.07600000E-01 1.000000 3753s 3753s 7 P 1.07600000E-01 1.000000 3753s 3753s 8 D 8.00000000E-01 1.000000 3753s 3753s H (Hydrogen) 3753s ------------ 3753s Exponent Coefficients 3753s -------------- --------------------------------------------------------- 3753s 1 S 1.87311370E+01 0.033495 3753s 1 S 2.82539370E+00 0.234727 3753s 1 S 6.40121700E-01 0.813757 3753s 3753s 2 S 1.61277800E-01 1.000000 3753s 3753s 3753s 3753s Summary of "ao basis" -> "ao basis" (cartesian) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s F 6-31+G* 8 19 4s3p1d 3753s H 6-31+G* 2 2 2s 3753s 3753s 3753s 3753s 3753s Summary of "ao basis" -> "ao basis" (cartesian) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s F 6-31+G* 8 19 4s3p1d 3753s H 6-31+G* 2 2 2s 3753s 3753s 3753s Symmetry analysis of basis 3753s -------------------------- 3753s 3753s a1 11 3753s a2 0 3753s b1 1 3753s b2 1 3753s e 8 3753s 3753s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffb3655b78] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffb365e52a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffb359950c] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffb359bd1a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffb3431d26] 3753s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa3c6ea2fe] 3753s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa3c6ee748] 3753s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa3c680d14] 3753s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3c6814d4] 3753s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa3c6068bc] 3753s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3a18c060] 3753s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3a16f8d8] 3753s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa39efab8e] 3753s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa39c1f1b2] 3753s /usr/bin/nwchem.mpich(+0x2145b8) [0x2aa39b945b8] 3753s /usr/bin/nwchem.mpich(+0x3c912) [0x2aa399bc912] 3753s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa399be518] 3753s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa39afc314] 3753s /usr/bin/nwchem.mpich(+0x3f35e) [0x2aa399bf35e] 3753s /usr/bin/nwchem.mpich(+0x2aabc) [0x2aa399aaabc] 3753s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3999fba2] 3753s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa399a0152] 3753s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffb312be36] 3753s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffb312bf34] 3753s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3999dce0] 3753s internal ABORT - process 0 3753s 3753s Running tests/prop_uhf_h2o/prop_uhf_h2o 3753s 3753s cleaning scratch 3753s copying input and verified output files 3753s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3753s 3753s NWChem execution failed 3753s 2 Stretch 1 3 1.12245 3753s 3 Bend 2 1 3 120.45993 3753s 3753s 3753s XYZ format geometry 3753s ------------------- 3753s 3 3753s geometry 3753s o 0.00000000 0.00000000 0.06237230 3753s h -0.97431500 0.00000000 -0.49494670 3753s h 0.97431500 0.00000000 -0.49494670 3753s 3753s library name resolved from: environment 3753s library file name is: 3753s 3753s NWChem Property Module 3753s ---------------------- 3753s 3753s 3753s h2o 3753s 3753s NWChem SCF Module 3753s ----------------- 3753s 3753s 3753s h2o 3753s 3753s 3753s 3753s ao basis = "ao basis" 3753s functions = 7 3753s atoms = 3 3753s alpha electrons = 5 3753s beta electrons = 5 3753s charge = 0.00 3753s wavefunction = UHF 3753s input vectors = atomic 3753s output vectors = ./prop_hf_h2o.movecs 3753s use symmetry = F 3753s symmetry adapt = F 3753s 3753s 3753s Summary of "ao basis" -> "ao basis" (cartesian) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s H sto-3g 1 1 1s 3753s O sto-3g 3 5 2s1p 3753s 3753s 3753s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff84d55b78] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff84d5e52a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff84c9950c] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff84c9bd1a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff84b31d26] 3753s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa05dea2fe] 3753s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa05dee748] 3753s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa05d80d14] 3753s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa05d814d4] 3753s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa05d068bc] 3753s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0388c060] 3753s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa0386f8d8] 3753s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa035fab8e] 3753s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa035f795e] 3753s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa030ba2f2] 3753s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa030bbf38] 3753s /usr/bin/nwchem.mpich(+0x833f84) [0x2aa038b3f84] 3753s /usr/bin/nwchem.mpich(+0x82d562) [0x2aa038ad562] 3753s /usr/bin/nwchem.mpich(+0x2eca4) [0x2aa030aeca4] 3753s /usr/bin/nwchem.mpich(+0x2aa0c) [0x2aa030aaa0c] 3753s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa0309fba2] 3753s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa030a0152] 3753s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8482be36] 3753s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8482bf34] 3753s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa0309dce0] 3753s internal ABORT - process 0 3753s 3753s Running tests/et_zn_dimer/et_zn_dimer 3753s 3753s cleaning scratch 3753s copying input and verified output files 3753s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3753s 3753s NWChem execution failed 3753s 7 P 5.64462125E+00 0.341296 3753s 7 P 2.16782913E+00 0.563905 3753s 7 P 8.05408983E-01 0.236761 3753s 3753s 8 D 5.60889392E+01 0.029589 3753s 8 D 1.57519089E+01 0.158726 3753s 8 D 5.31158124E+00 0.379762 3753s 8 D 1.77379049E+00 0.468990 3753s 3753s 9 D 5.19755837E-01 1.000000 3753s 3753s 3753s 3753s Summary of "ao basis" -> "" (spherical) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s Zn1 ahlrichs vdz 9 21 5s2p2d 3753s Zn2 ahlrichs vdz 9 21 5s2p2d 3753s 3753s 3753s NWChem SCF Module 3753s ----------------- 3753s 3753s 3753s Zn -> Zn(+) ET 3753s 3753s 3753s 3753s ao basis = "ao basis" 3753s functions = 21 3753s atoms = 1 3753s alpha electrons = 15 3753s beta electrons = 15 3753s charge = 0.00 3753s wavefunction = UHF 3753s input vectors = atomic 3753s output vectors = ./zn.mo 3753s use symmetry = F 3753s symmetry adapt = F 3753s 3753s 3753s Summary of "ao basis" -> "ao basis" (spherical) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s Zn1 ahlrichs vdz 9 21 5s2p2d 3753s Zn2 ahlrichs vdz 9 21 5s2p2d 3753s 3753s 3753s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffa2b55b78] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffa2b5e52a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa2a9950c] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa2a9bd1a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa2931d26] 3753s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa1bbea2fe] 3753s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa1bbee748] 3753s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa1bb80d14] 3753s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa1bb814d4] 3753s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa1bb068bc] 3753s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa1968c060] 3753s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa1966f8d8] 3753s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa193fab8e] 3753s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa193f795e] 3753s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa18eba2f2] 3753s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa18ebbf38] 3753s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa18eaa980] 3753s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa18e9fba2] 3753s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa18ea0152] 3753s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa262be36] 3753s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa262bf34] 3753s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa18e9dce0] 3753s internal ABORT - process 0 3753s 3753s Running tests/vectors_rotate/vectors_rotate 3753s 3753s cleaning scratch 3753s copying input and verified output files 3753s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3753s 3753s NWChem execution failed 3753s 3753s 3753s vectors rotate test 3753s 3753s 3753s Basis "ao basis" -> "ao basis" (cartesian) 3753s ----- 3753s o (Oxygen) 3753s ---------- 3753s Exponent Coefficients 3753s -------------- --------------------------------------------------------- 3753s 1 S 5.48467170E+03 0.001831 3753s 1 S 8.25234950E+02 0.013950 3753s 1 S 1.88046960E+02 0.068445 3753s 1 S 5.29645000E+01 0.232714 3753s 1 S 1.68975700E+01 0.470193 3753s 1 S 5.79963530E+00 0.358521 3753s 3753s 2 S 1.55396160E+01 -0.110778 3753s 2 S 3.59993360E+00 -0.148026 3753s 2 S 1.01376180E+00 1.130767 3753s 3753s 3 P 1.55396160E+01 0.070874 3753s 3 P 3.59993360E+00 0.339753 3753s 3 P 1.01376180E+00 0.727159 3753s 3753s 4 S 2.70005800E-01 1.000000 3753s 3753s 5 P 2.70005800E-01 1.000000 3753s 3753s 6 D 8.00000000E-01 1.000000 3753s 3753s 3753s 3753s Summary of "ao basis" -> "ao basis" (cartesian) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s o 6-31G* 6 15 3s2p1d 3753s 3753s 3753s 3753s 3753s Summary of "ao basis" -> "ao basis" (cartesian) 3753s ------------------------------------------------------------------------------ 3753s Tag Description Shells Functions and Types 3753s ---------------- ------------------------------ ------ --------------------- 3753s o 6-31G* 6 15 3s2p1d 3753s 3753s 3753s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff98055b78] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9805e52a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff97f9950c] 3753s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff97f9bd1a] 3753s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff97e31d26] 3753s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa17b6a2fe] 3753s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa17b6e748] 3753s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa17b00d14] 3753s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa17b014d4] 3753s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa17a868bc] 3753s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa1560c060] 3753s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa155ef8d8] 3753s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa1537ab8e] 3753s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa1509f1b2] 3753s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa1509f8e0] 3753s /usr/bin/nwchem.mpich(+0x3a548) [0x2aa14e3a548] 3753s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa14e3bf38] 3753s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa14e2a980] 3753s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa14e1fba2] 3753s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa14e20152] 3753s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff97b2be36] 3753s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff97b2bf34] 3753s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa14e1dce0] 3753s internal ABORT - process 0 3753s 3753s Running tests/sad_ch3hf/sad_ch3hf 3753s 3753s cleaning scratch 3753s copying input and verified output files 3753s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3753s 3754s NWChem execution failed 3754s Using diagonal initial Hessian 3754s Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 3754s 3754s -------- 3754s Step 0 3754s -------- 3754s 3754s 3754s Geometry "geometry" -> "geometry" 3754s --------------------------------- 3754s 3754s Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3754s 3754s No. Tag Charge X Y Z 3754s ---- ---------------- ---------- -------------- -------------- -------------- 3754s 1 c 6.0000 -0.00000000 -0.00000000 -1.21994737 3754s 2 h 1.0000 -0.00000000 -0.00000000 0.02905263 3754s 3 h 1.0000 0.75170608 0.75170608 -1.40694738 3754s 4 h 1.0000 0.27514352 -1.02684960 -1.40694738 3754s 5 h 1.0000 -1.02684960 0.27514352 -1.40694738 3754s 6 f 9.0000 -0.00000000 0.00000000 1.27905263 3754s 3754s Atomic Mass 3754s ----------- 3754s 3754s c 12.000000 3754s h 1.007825 3754s f 18.998400 3754s 3754s 3754s Effective nuclear repulsion energy (a.u.) 33.3083049854 3754s 3754s Nuclear Dipole moment (a.u.) 3754s ---------------------------- 3754s X Y Z 3754s ---------------- ---------------- ---------------- 3754s 0.0000000000 0.0000000000 0.0000000000 3754s 3754s Symmetry information 3754s -------------------- 3754s 3754s Group name C3v 3754s Group number 17 3754s Group order 6 3754s No. of unique centers 4 3754s 3754s Symmetry unique atoms 3754s 3754s 1 2 3 6 3754s 3754s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3754s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff8bc55b78] 3754s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8bc5e52a] 3754s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8bb9950c] 3754s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8bb9bd1a] 3754s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff8ba31d26] 3754s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2eb6a2fe] 3754s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2eb6e748] 3754s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa2eb00d14] 3754s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2eb014d4] 3754s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa2ea868bc] 3754s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa2c60c060] 3754s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa2c5ef8d8] 3754s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa2c37ab8e] 3754s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa2c37795e] 3754s /usr/bin/nwchem.mpich(scf_gradient_+0x22) [0x2aa2c32ba72] 3754s /usr/bin/nwchem.mpich(+0x3c8b4) [0x2aa2be3c8b4] 3754s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2be3e518] 3754s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa2bf7c314] 3754s /usr/bin/nwchem.mpich(+0x3fc0c) [0x2aa2be3fc0c] 3754s /usr/bin/nwchem.mpich(+0x2ab26) [0x2aa2be2ab26] 3754s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2be1fba2] 3754s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa2be20152] 3754s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8b72be36] 3754s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8b72bf34] 3754s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2be1dce0] 3754s internal ABORT - process 0 3754s 3754s Running tests/band/band 3754s 3754s cleaning scratch 3754s copying input and verified output files 3754s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3754s 3765s verifying output ... [0] ARMCI Warning: Freed 1 leaked allocations 3765s OK 3765s 3765s Running tests/pspw/pspw 3765s 3765s cleaning scratch 3765s copying input and verified output files 3765s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3765s 3767s NWChem execution failed 3767s ------------------------------------------------------------------------------ 3767s number of included internuclear angles: 6 3767s ============================================================================== 3767s 3767s 3767s 3767s **************************************************** 3767s * * 3767s * NWPW PSPW Calculation * 3767s * * 3767s * [ (Grassmann/Stiefel manifold implementation) ] * 3767s * * 3767s * [ NorthWest Chemistry implementation ] * 3767s * * 3767s * version #5.10 06/12/02 * 3767s * * 3767s * This code was developed by Eric J. Bylaska, * 3767s * and was based upon algorithms and code * 3767s * developed by the group of Prof. John H. Weare * 3767s * * 3767s **************************************************** 3767s >>> JOB STARTED AT Wed Nov 6 14:01:38 2024 <<< 3767s ================ input data ======================== 3767s library name resolved from: environment 3767s NWCHEM_NWPW_LIBRARY set to: 3767s Generating 1d pseudopotential for C 3767s 3767s Generated formatted_filename: ./C.vpp 3767s library name resolved from: environment 3767s NWCHEM_NWPW_LIBRARY set to: 3767s Generating 1d pseudopotential for Cl 3767s 3767s Generated formatted_filename: ./Cl.vpp 3767s library name resolved from: environment 3767s NWCHEM_NWPW_LIBRARY set to: 3767s Generating 1d pseudopotential for H 3767s 3767s Generated formatted_filename: ./H.vpp 3767s library name resolved from: environment 3767s NWCHEM_NWPW_LIBRARY set to: 3767s 3767s Generated formatted atomic orbitals, filename: ./C.aorb 3767s library name resolved from: environment 3767s NWCHEM_NWPW_LIBRARY set to: 3767s 3767s Generated formatted atomic orbitals, filename: ./Cl.aorb 3767s library name resolved from: environment 3767s NWCHEM_NWPW_LIBRARY set to: 3767s 3767s Generated formatted atomic orbitals, filename: ./H.aorb 3767s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3767s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffa2555b78] 3767s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffa255e52a] 3767s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa249950c] 3767s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa249bd1a] 3767s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa2331d26] 3767s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa3cfea2fe] 3767s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa3cfee748] 3767s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa3cf80d14] 3767s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3cf814d4] 3767s /usr/bin/nwchem.mpich(+0x2ca8788) [0x2aa3cf28788] 3767s /usr/bin/nwchem.mpich(+0x2d31ccc) [0x2aa3cfb1ccc] 3767s /usr/bin/nwchem.mpich(+0x2caf630) [0x2aa3cf2f630] 3767s /usr/bin/nwchem.mpich(+0xdbbc1a) [0x2aa3b03bc1a] 3767s /usr/bin/nwchem.mpich(+0xd5cfdc) [0x2aa3afdcfdc] 3767s /usr/bin/nwchem.mpich(+0xcef476) [0x2aa3af6f476] 3767s /usr/bin/nwchem.mpich(+0x3b516) [0x2aa3a2bb516] 3767s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3a2bbf38] 3767s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa3a2aa980] 3767s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3a29fba2] 3767s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3a2a0152] 3767s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa202be36] 3767s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa202bf34] 3767s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3a29dce0] 3767s internal ABORT - process 0 3767s 3767s Running tests/pspw_stress/pspw_stress 3767s 3767s cleaning scratch 3767s copying input and verified output files 3767s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3767s 3769s NWChem execution failed 3769s 5 C | 1 Si | 6 C | 109.47 3769s 5 C | 1 Si | 7 C | 109.47 3769s 5 C | 1 Si | 8 C | 109.47 3769s 6 C | 1 Si | 7 C | 109.47 3769s 6 C | 1 Si | 8 C | 109.47 3769s 7 C | 1 Si | 8 C | 109.47 3769s 1 Si | 6 C | 2 Si | 109.47 3769s 1 Si | 7 C | 3 Si | 109.47 3769s 1 Si | 8 C | 4 Si | 109.47 3769s ------------------------------------------------------------------------------ 3769s number of included internuclear angles: 9 3769s ============================================================================== 3769s 3769s 3769s 3769s **************************************************** 3769s * * 3769s * NWPW PSPW Calculation * 3769s * * 3769s * [ (Grassmann/Stiefel manifold implementation) ] * 3769s * * 3769s * [ NorthWest Chemistry implementation ] * 3769s * * 3769s * version #5.10 06/12/02 * 3769s * * 3769s * This code was developed by Eric J. Bylaska, * 3769s * and was based upon algorithms and code * 3769s * developed by the group of Prof. John H. Weare * 3769s * * 3769s **************************************************** 3769s >>> JOB STARTED AT Wed Nov 6 14:01:40 2024 <<< 3769s ================ input data ======================== 3769s library name resolved from: environment 3769s NWCHEM_NWPW_LIBRARY set to: 3769s Generating 1d pseudopotential for Si 3769s 3769s Generated formatted_filename: ./Si.vpp 3769s library name resolved from: environment 3769s NWCHEM_NWPW_LIBRARY set to: 3769s Generating 1d pseudopotential for C 3769s 3769s Generated formatted_filename: ./C.vpp 3769s library name resolved from: environment 3769s NWCHEM_NWPW_LIBRARY set to: 3769s 3769s Generated formatted atomic orbitals, filename: ./Si.aorb 3769s library name resolved from: environment 3769s NWCHEM_NWPW_LIBRARY set to: 3769s 3769s Generated formatted atomic orbitals, filename: ./C.aorb 3769s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff92a55b78] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff92a5e52a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9299950c] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9299bd1a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff92831d26] 3769s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa3f66a2fe] 3769s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa3f66e748] 3769s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa3f600d14] 3769s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3f6014d4] 3769s /usr/bin/nwchem.mpich(+0x2ca8788) [0x2aa3f5a8788] 3769s /usr/bin/nwchem.mpich(+0x2d31ccc) [0x2aa3f631ccc] 3769s /usr/bin/nwchem.mpich(+0x2caf630) [0x2aa3f5af630] 3769s /usr/bin/nwchem.mpich(+0xdbbc1a) [0x2aa3d6bbc1a] 3769s /usr/bin/nwchem.mpich(+0xd5cfdc) [0x2aa3d65cfdc] 3769s /usr/bin/nwchem.mpich(+0xcef476) [0x2aa3d5ef476] 3769s /usr/bin/nwchem.mpich(+0x3b516) [0x2aa3c93b516] 3769s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa3c93bf38] 3769s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa3c92a980] 3769s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3c91fba2] 3769s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa3c920152] 3769s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9252be36] 3769s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9252bf34] 3769s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3c91dce0] 3769s internal ABORT - process 0 3769s 3769s Running tests/mcscf_ch2/mcscf_ch2 3769s 3769s cleaning scratch 3769s copying input and verified output files 3769s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3769s 3769s NWChem execution failed 3769s 3769s 3 P 1.10000000E+00 1.000000 3769s 3769s 3769s 3769s Summary of "ao basis" -> "" (cartesian) 3769s ------------------------------------------------------------------------------ 3769s Tag Description Shells Functions and Types 3769s ---------------- ------------------------------ ------ --------------------- 3769s C 6-31g** 6 15 3s2p1d 3769s H 6-31g** 3 5 2s1p 3769s 3769s 3769s NWChem SCF Module 3769s ----------------- 3769s 3769s 3769s CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry 3769s 3769s 3769s 3769s ao basis = "ao basis" 3769s functions = 25 3769s atoms = 3 3769s closed shells = 4 3769s open shells = 0 3769s charge = 0.00 3769s wavefunction = RHF 3769s input vectors = atomic 3769s output vectors = ./ch2.movecs 3769s use symmetry = T 3769s symmetry adapt = T 3769s 3769s 3769s Summary of "ao basis" -> "ao basis" (cartesian) 3769s ------------------------------------------------------------------------------ 3769s Tag Description Shells Functions and Types 3769s ---------------- ------------------------------ ------ --------------------- 3769s C 6-31g** 6 15 3s2p1d 3769s H 6-31g** 3 5 2s1p 3769s 3769s 3769s Symmetry analysis of basis 3769s -------------------------- 3769s 3769s a1 12 3769s a2 2 3769s b1 4 3769s b2 7 3769s 3769s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff9e755b78] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9e75e52a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9e69950c] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9e69bd1a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff9e531d26] 3769s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa3aa6a2fe] 3769s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa3aa6e748] 3769s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa3aa00d14] 3769s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa3aa014d4] 3769s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa3a9868bc] 3769s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3850c060] 3769s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa384ef8d8] 3769s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa3827ab8e] 3769s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa3827795e] 3769s /usr/bin/nwchem.mpich(+0x3a2f2) [0x2aa37d3a2f2] 3769s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa37d3bf38] 3769s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa37d2a980] 3769s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa37d1fba2] 3769s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa37d20152] 3769s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9e22be36] 3769s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9e22bf34] 3769s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa37d1dce0] 3769s internal ABORT - process 0 3769s 3769s Running tests/dft_li2freq/dft_li2freq 3769s 3769s cleaning scratch 3769s copying input and verified output files 3769s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3769s 3769s NWChem execution failed 3769s 3 P 4.86890000E+00 0.032766 3769s 3 P 8.56924000E-01 0.159792 3769s 3 P 2.43227000E-01 0.885667 3769s 3769s 4 S 6.35070000E-02 1.000000 3769s 3769s 5 P 6.35070000E-02 1.000000 3769s 3769s 6 S 2.43683000E-02 1.000000 3769s 3769s 7 P 2.43683000E-02 1.000000 3769s 3769s 8 S 7.40000000E-03 1.000000 3769s 3769s 9 P 7.40000000E-03 1.000000 3769s 3769s 10 D 2.00000000E-01 1.000000 3769s 3769s 3769s 3769s Summary of "ao basis" -> "ao basis" (cartesian) 3769s ------------------------------------------------------------------------------ 3769s Tag Description Shells Functions and Types 3769s ---------------- ------------------------------ ------ --------------------- 3769s li 6-311+G* 10 23 5s4p1d 3769s 3769s 3769s 3769s 3769s Summary of "ao basis" -> "ao basis" (cartesian) 3769s ------------------------------------------------------------------------------ 3769s Tag Description Shells Functions and Types 3769s ---------------- ------------------------------ ------ --------------------- 3769s li 6-311+G* 10 23 5s4p1d 3769s 3769s 3769s Symmetry analysis of basis 3769s -------------------------- 3769s 3769s a1g 11 3769s a1u 0 3769s a2g 0 3769s a2u 11 3769s b1g 1 3769s b1u 1 3769s b2g 1 3769s b2u 1 3769s eg 10 3769s eu 10 3769s 3769s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff93655b78] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9365e52a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9359950c] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9359bd1a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff93431d26] 3769s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2c06a2fe] 3769s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2c06e748] 3769s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa2c000d14] 3769s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2c0014d4] 3769s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa2bf868bc] 3769s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa29b0c060] 3769s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa29aef8d8] 3769s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa2987ab8e] 3769s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa2959f1b2] 3769s /usr/bin/nwchem.mpich(+0x2145b8) [0x2aa295145b8] 3769s /usr/bin/nwchem.mpich(+0x3c912) [0x2aa2933c912] 3769s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2933e518] 3769s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa2947c314] 3769s /usr/bin/nwchem.mpich(+0x3f35e) [0x2aa2933f35e] 3769s /usr/bin/nwchem.mpich(+0x2aabc) [0x2aa2932aabc] 3769s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2931fba2] 3769s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa29320152] 3769s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9312be36] 3769s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9312bf34] 3769s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2931dce0] 3769s internal ABORT - process 0 3769s 3769s Running tests/n2_ccsd/n2_ccsd 3769s 3769s cleaning scratch 3769s copying input and verified output files 3769s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3769s 3769s NWChem execution failed 3769s Symmetry information 3769s -------------------- 3769s 3769s Group name D2h 3769s Group number 26 3769s Group order 8 3769s No. of unique centers 1 3769s 3769s Symmetry unique atoms 3769s 3769s 1 3769s 3769s NWChem SCF Module 3769s ----------------- 3769s 3769s 3769s 3769s ao basis = "ao basis" 3769s functions = 28 3769s atoms = 2 3769s closed shells = 7 3769s open shells = 0 3769s charge = 0.00 3769s wavefunction = RHF 3769s input vectors = atomic 3769s output vectors = ./n2.movecs 3769s use symmetry = T 3769s symmetry adapt = T 3769s lock orbitals = T 3769s 3769s 3769s Summary of "ao basis" -> "ao basis" (spherical) 3769s ------------------------------------------------------------------------------ 3769s Tag Description Shells Functions and Types 3769s ---------------- ------------------------------ ------ --------------------- 3769s n cc-pvdz 6 14 3s2p1d 3769s 3769s 3769s Symmetry analysis of basis 3769s -------------------------- 3769s 3769s ag 7 3769s au 1 3769s b1g 1 3769s b1u 7 3769s b2g 3 3769s b2u 3 3769s b3g 3 3769s b3u 3 3769s 3769s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff89e55b78] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff89e5e52a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff89d9950c] 3769s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff89d9bd1a] 3769s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff89c31d26] 3769s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2706a2fe] 3769s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2706e748] 3769s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa27000d14] 3769s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa270014d4] 3769s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa26f868bc] 3769s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa24b0c060] 3769s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa24aef8d8] 3769s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa2487ab8e] 3769s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa2487795e] 3769s /usr/bin/nwchem.mpich(+0xe6054) [0x2aa243e6054] 3769s /usr/bin/nwchem.mpich(+0x3cae8) [0x2aa2433cae8] 3769s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa2433e518] 3769s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa2447c314] 3769s /usr/bin/nwchem.mpich(+0x3f35e) [0x2aa2433f35e] 3769s /usr/bin/nwchem.mpich(+0x2aabc) [0x2aa2432aabc] 3769s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2431fba2] 3769s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa24320152] 3769s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8992be36] 3769s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8992bf34] 3769s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2431dce0] 3769s internal ABORT - process 0 3769s 3769s Running tests/tce_ccsd_t_h2o/tce_ccsd_t_h2o 3769s 3769s cleaning scratch 3769s copying input and verified output files 3769s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3769s 3770s NWChem execution failed 3770s 4 P 1.04600000E+00 0.508728 3770s 3770s 5 P 2.75300000E-01 1.000000 3770s 3770s 6 D 1.18500000E+00 1.000000 3770s 3770s 3770s 3770s Summary of "ao basis" -> "" (spherical) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s H cc-pVDZ 3 5 2s1p 3770s O cc-pVDZ 6 14 3s2p1d 3770s 3770s 3770s NWChem SCF Module 3770s ----------------- 3770s 3770s 3770s 3770s ao basis = "ao basis" 3770s functions = 24 3770s atoms = 3 3770s closed shells = 5 3770s open shells = 0 3770s charge = 0.00 3770s wavefunction = RHF 3770s input vectors = atomic 3770s output vectors = ./tce_ccsd_t_h2o.movecs 3770s use symmetry = T 3770s symmetry adapt = T 3770s 3770s 3770s Summary of "ao basis" -> "ao basis" (spherical) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s H cc-pVDZ 3 5 2s1p 3770s O cc-pVDZ 6 14 3s2p1d 3770s 3770s 3770s Symmetry analysis of basis 3770s -------------------------- 3770s 3770s a1 11 3770s a2 2 3770s b1 7 3770s b2 4 3770s 3770s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff81e55b78] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff81e5e52a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff81d9950c] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff81d9bd1a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff81c31d26] 3770s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0686a2fe] 3770s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0686e748] 3770s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa06800d14] 3770s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa068014d4] 3770s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa067868bc] 3770s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0430c060] 3770s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa042ef8d8] 3770s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa0407ab8e] 3770s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa0407795e] 3770s /usr/bin/nwchem.mpich(+0x1413a80) [0x2aa04f13a80] 3770s /usr/bin/nwchem.mpich(+0x13ba174) [0x2aa04eba174] 3770s /usr/bin/nwchem.mpich(+0x3a638) [0x2aa03b3a638] 3770s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa03b3bf38] 3770s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa03b2a980] 3770s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa03b1fba2] 3770s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa03b20152] 3770s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8192be36] 3770s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8192bf34] 3770s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa03b1dce0] 3770s internal ABORT - process 0 3770s 3770s Running tests/tddft_h2o/tddft_h2o 3770s 3770s cleaning scratch 3770s copying input and verified output files 3770s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3770s 3770s NWChem execution failed 3770s 6 D 8.00000000E-01 1.000000 3770s 3770s H (Hydrogen) 3770s ------------ 3770s Exponent Coefficients 3770s -------------- --------------------------------------------------------- 3770s 1 S 1.87311370E+01 0.033495 3770s 1 S 2.82539370E+00 0.234727 3770s 1 S 6.40121700E-01 0.813757 3770s 3770s 2 S 1.61277800E-01 1.000000 3770s 3770s 3 P 1.10000000E+00 1.000000 3770s 3770s 3770s 3770s Summary of "ao basis" -> "" (cartesian) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s O 6-31G** 6 15 3s2p1d 3770s H 6-31G** 3 5 2s1p 3770s 3770s 3770s 3770s NWChem DFT Module 3770s ----------------- 3770s 3770s 3770s TDDFT H2O B3LYP/6-31G** QA TEST 3770s 3770s 3770s 3770s 3770s Summary of "ao basis" -> "ao basis" (cartesian) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s O 6-31G** 6 15 3s2p1d 3770s H 6-31G** 3 5 2s1p 3770s 3770s 3770s Symmetry analysis of basis 3770s -------------------------- 3770s 3770s a1 12 3770s a2 2 3770s b1 7 3770s b2 4 3770s 3770s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff8db55b78] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8db5e52a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8da9950c] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8da9bd1a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff8d931d26] 3770s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa29b6a2fe] 3770s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa29b6e748] 3770s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa29b00d14] 3770s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa29b014d4] 3770s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa29a868bc] 3770s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa2760c060] 3770s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa275ef8d8] 3770s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa2737ab8e] 3770s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa2709f1b2] 3770s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa2709f8e0] 3770s /usr/bin/nwchem.mpich(+0x21479c) [0x2aa2701479c] 3770s /usr/bin/nwchem.mpich(+0x3a5fc) [0x2aa26e3a5fc] 3770s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa26e3bf38] 3770s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa26e2a980] 3770s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa26e1fba2] 3770s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa26e20152] 3770s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8d62be36] 3770s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8d62bf34] 3770s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa26e1dce0] 3770s internal ABORT - process 0 3770s 3770s Running tests/rt_tddft_dimer_charge/rt_tddft_dimer_charge 3770s 3770s cleaning scratch 3770s copying input and verified output files 3770s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3770s 3770s NWChem execution failed 3770s 4 3770s dimer 3770s H -0.38000000 0.00000000 0.00000000 3770s H 0.38000000 0.00000000 0.00000000 3770s H -0.38000000 0.00000000 2.00000000 3770s H 0.38000000 0.00000000 2.00000000 3770s 3770s library name resolved from: environment 3770s library file name is: 3770s 3770s Basis "ao basis" -> "" (cartesian) 3770s ----- 3770s H (Hydrogen) 3770s ------------ 3770s Exponent Coefficients 3770s -------------- --------------------------------------------------------- 3770s 1 S 1.30100000E+01 0.019685 3770s 1 S 1.96200000E+00 0.137977 3770s 1 S 4.44600000E-01 0.478148 3770s 3770s 2 S 1.22000000E-01 1.000000 3770s 3770s 3 P 7.27000000E-01 1.000000 3770s 3770s 3770s 3770s Summary of "ao basis" -> "" (cartesian) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s H cc-pvdz 3 5 2s1p 3770s 3770s 3770s 3770s NWChem DFT Module 3770s ----------------- 3770s 3770s 3770s Hydrogen dimer fragment charge dynamics 3770s 3770s 3770s 3770s 3770s Summary of "ao basis" -> "ao basis" (cartesian) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s H cc-pvdz 3 5 2s1p 3770s 3770s 3770s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff91755b78] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9175e52a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9169950c] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9169bd1a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff91531d26] 3770s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa34dea2fe] 3770s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa34dee748] 3770s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa34d80d14] 3770s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa34d814d4] 3770s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa34d068bc] 3770s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3288c060] 3770s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3286f8d8] 3770s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa325fab8e] 3770s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa3231f1b2] 3770s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa3231f8e0] 3770s /usr/bin/nwchem.mpich(+0x3a548) [0x2aa320ba548] 3770s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa320bbf38] 3770s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa320aa980] 3770s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3209fba2] 3770s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa320a0152] 3770s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9122be36] 3770s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9122bf34] 3770s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3209dce0] 3770s internal ABORT - process 0 3770s 3770s Running tests/tce_eaccsd_ozone/tce_eaccsd_ozone 3770s 3770s cleaning scratch 3770s copying input and verified output files 3770s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3770s 3770s NWChem execution failed 3770s 2 S 5.02500000E+00 -0.116955 3770s 2 S 1.01300000E+00 0.557368 3770s 3770s 3 S 3.02300000E-01 1.000000 3770s 3770s 4 P 1.77000000E+01 0.043018 3770s 4 P 3.85400000E+00 0.228913 3770s 4 P 1.04600000E+00 0.508728 3770s 3770s 5 P 2.75300000E-01 1.000000 3770s 3770s 6 D 1.18500000E+00 1.000000 3770s 3770s 3770s 3770s Summary of "ao basis" -> "ao basis" (spherical) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s O cc-pvdz 6 14 3s2p1d 3770s 3770s 3770s NWChem SCF Module 3770s ----------------- 3770s 3770s 3770s tce_eaccsd_ozone 3770s 3770s 3770s 3770s ao basis = "ao basis" 3770s functions = 42 3770s atoms = 3 3770s closed shells = 12 3770s open shells = 0 3770s charge = 0.00 3770s wavefunction = RHF 3770s input vectors = atomic 3770s output vectors = ./tce_eaccsd_ozone.movecs 3770s use symmetry = F 3770s symmetry adapt = F 3770s 3770s 3770s Summary of "ao basis" -> "ao basis" (spherical) 3770s ------------------------------------------------------------------------------ 3770s Tag Description Shells Functions and Types 3770s ---------------- ------------------------------ ------ --------------------- 3770s O cc-pvdz 6 14 3s2p1d 3770s 3770s 3770s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffa9e55b78] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffa9e5e52a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffa9d9950c] 3770s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffa9d9bd1a] 3770s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffa9c31d26] 3770s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0a8ea2fe] 3770s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0a8ee748] 3770s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa0a880d14] 3770s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa0a8814d4] 3770s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa0a8068bc] 3770s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0838c060] 3770s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa0836f8d8] 3770s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa080fab8e] 3770s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa080f795e] 3770s /usr/bin/nwchem.mpich(+0x1413a80) [0x2aa08f93a80] 3770s /usr/bin/nwchem.mpich(+0x13ba174) [0x2aa08f3a174] 3770s /usr/bin/nwchem.mpich(+0x3a638) [0x2aa07bba638] 3770s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa07bbbf38] 3770s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa07baa980] 3770s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa07b9fba2] 3770s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa07ba0152] 3770s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffa992be36] 3770s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffa992bf34] 3770s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa07b9dce0] 3770s internal ABORT - process 0 3770s 3770s Running tests/tce_ipccsd_f2/tce_ipccsd_f2 3770s 3770s cleaning scratch 3770s copying input and verified output files 3770s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3770s 3771s NWChem execution failed 3771s 2 S 6.35600000E+00 -0.112327 3771s 2 S 1.31600000E+00 0.562814 3771s 3771s 3 S 3.89700000E-01 1.000000 3771s 3771s 4 P 2.26700000E+01 0.044878 3771s 4 P 4.97700000E+00 0.235718 3771s 4 P 1.34700000E+00 0.508521 3771s 3771s 5 P 3.47100000E-01 1.000000 3771s 3771s 6 D 1.64000000E+00 1.000000 3771s 3771s 3771s 3771s Summary of "ao basis" -> "ao basis" (spherical) 3771s ------------------------------------------------------------------------------ 3771s Tag Description Shells Functions and Types 3771s ---------------- ------------------------------ ------ --------------------- 3771s F cc-pvdz 6 14 3s2p1d 3771s 3771s 3771s NWChem SCF Module 3771s ----------------- 3771s 3771s 3771s tce_ipccsd_f2 3771s 3771s 3771s 3771s ao basis = "ao basis" 3771s functions = 28 3771s atoms = 2 3771s closed shells = 9 3771s open shells = 0 3771s charge = 0.00 3771s wavefunction = RHF 3771s input vectors = atomic 3771s output vectors = ./tce_ipccsd_f2.movecs 3771s use symmetry = F 3771s symmetry adapt = F 3771s 3771s 3771s Summary of "ao basis" -> "ao basis" (spherical) 3771s ------------------------------------------------------------------------------ 3771s Tag Description Shells Functions and Types 3771s ---------------- ------------------------------ ------ --------------------- 3771s F cc-pvdz 6 14 3s2p1d 3771s 3771s 3771s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff92555b78] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9255e52a] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff9249950c] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff9249bd1a] 3771s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff92331d26] 3771s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0776a2fe] 3771s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0776e748] 3771s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa07700d14] 3771s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa077014d4] 3771s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa076868bc] 3771s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0520c060] 3771s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa051ef8d8] 3771s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa04f7ab8e] 3771s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa04f7795e] 3771s /usr/bin/nwchem.mpich(+0x1413a80) [0x2aa05e13a80] 3771s /usr/bin/nwchem.mpich(+0x13ba174) [0x2aa05dba174] 3771s /usr/bin/nwchem.mpich(+0x3a638) [0x2aa04a3a638] 3771s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa04a3bf38] 3771s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa04a2a980] 3771s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa04a1fba2] 3771s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa04a20152] 3771s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9202be36] 3771s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9202bf34] 3771s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa04a1dce0] 3771s internal ABORT - process 0 3771s 3771s Running tests/tce_hyperpolar_ccsd_small/tce_hyperpolar_ccsd_small 3771s 3771s cleaning scratch 3771s copying input and verified output files 3771s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3771s 3771s NWChem execution failed 3771s 10 D 1.64000000E+00 1.000000 3771s 3771s 11 D 4.64000000E-01 1.000000 3771s 3771s 12 D 1.31000000E-01 1.000000 3771s 3771s 3771s 3771s Summary of "ao basis" -> "ao basis" (spherical) 3771s ------------------------------------------------------------------------------ 3771s Tag Description Shells Functions and Types 3771s ---------------- ------------------------------ ------ --------------------- 3771s H d-aug-cc-pvdz 7 13 4s3p 3771s F d-aug-cc-pvdz 12 32 5s4p3d 3771s 3771s 3771s NWChem SCF Module 3771s ----------------- 3771s 3771s 3771s 3771s ao basis = "ao basis" 3771s functions = 45 3771s atoms = 2 3771s closed shells = 5 3771s open shells = 0 3771s charge = 0.00 3771s wavefunction = RHF 3771s input vectors = atomic 3771s output vectors = ./tce_hyperpolar_ccsd_small.movecs 3771s use symmetry = T 3771s symmetry adapt = T 3771s 3771s 3771s Summary of "ao basis" -> "ao basis" (spherical) 3771s ------------------------------------------------------------------------------ 3771s Tag Description Shells Functions and Types 3771s ---------------- ------------------------------ ------ --------------------- 3771s H d-aug-cc-pvdz 7 13 4s3p 3771s F d-aug-cc-pvdz 12 32 5s4p3d 3771s 3771s 3771s Symmetry analysis of basis 3771s -------------------------- 3771s 3771s a1 22 3771s a2 3 3771s b1 10 3771s b2 10 3771s 3771s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff99055b78] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff9905e52a] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff98f9950c] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff98f9bd1a] 3771s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff98e31d26] 3771s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa22dea2fe] 3771s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa22dee748] 3771s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa22d80d14] 3771s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa22d814d4] 3771s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa22d068bc] 3771s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa2088c060] 3771s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa2086f8d8] 3771s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa205fab8e] 3771s /usr/bin/nwchem.mpich(+0x57795e) [0x2aa205f795e] 3771s /usr/bin/nwchem.mpich(+0x1413a80) [0x2aa21493a80] 3771s /usr/bin/nwchem.mpich(+0x13ba174) [0x2aa2143a174] 3771s /usr/bin/nwchem.mpich(+0x3a638) [0x2aa200ba638] 3771s /usr/bin/nwchem.mpich(task_energy_+0x420) [0x2aa200bbf38] 3771s /usr/bin/nwchem.mpich(+0x2a980) [0x2aa200aa980] 3771s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa2009fba2] 3771s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa200a0152] 3771s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff98b2be36] 3771s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff98b2bf34] 3771s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa2009dce0] 3771s internal ABORT - process 0 3771s 3771s Running tests/mp2_scs_n2/mp2_scs_n2 3771s 3771s cleaning scratch 3771s copying input and verified output files 3771s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3771s 3771s NWChem execution failed 3771s 3771s Nuclear Dipole moment (a.u.) 3771s ---------------------------- 3771s X Y Z 3771s ---------------- ---------------- ---------------- 3771s 0.0000000000 0.0000000000 0.0000000000 3771s 3771s Symmetry information 3771s -------------------- 3771s 3771s Group name D4h 3771s Group number 28 3771s Group order 16 3771s No. of unique centers 1 3771s 3771s Symmetry unique atoms 3771s 3771s 1 3771s 3771s 3771s NWChem DFT Module 3771s ----------------- 3771s 3771s 3771s SCS MP2 https://doi.org/10.1063/1.1569242 3771s 3771s 3771s 3771s 3771s Summary of "ao basis" -> "ao basis" (spherical) 3771s ------------------------------------------------------------------------------ 3771s Tag Description Shells Functions and Types 3771s ---------------- ------------------------------ ------ --------------------- 3771s n user specified 9 19 5s3p1d 3771s 3771s 3771s Symmetry analysis of basis 3771s -------------------------- 3771s 3771s a1g 9 3771s a1u 0 3771s a2g 0 3771s a2u 9 3771s b1g 1 3771s b1u 1 3771s b2g 1 3771s b2u 1 3771s eg 8 3771s eu 8 3771s 3771s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff96e55b78] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff96e5e52a] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff96d9950c] 3771s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff96d9bd1a] 3771s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff96c31d26] 3771s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa0976a2fe] 3771s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa0976e748] 3771s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa09700d14] 3771s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa097014d4] 3771s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa096868bc] 3771s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa0720c060] 3771s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa071ef8d8] 3771s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa06f7ab8e] 3771s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa06c9f1b2] 3771s /usr/bin/nwchem.mpich(+0x2145b8) [0x2aa06c145b8] 3771s /usr/bin/nwchem.mpich(+0x3c912) [0x2aa06a3c912] 3771s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa06a3e518] 3771s /usr/bin/nwchem.mpich(+0x17c314) [0x2aa06b7c314] 3771s /usr/bin/nwchem.mpich(+0x3f35e) [0x2aa06a3f35e] 3771s /usr/bin/nwchem.mpich(+0x2aabc) [0x2aa06a2aabc] 3771s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa06a1fba2] 3771s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa06a20152] 3771s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff9692be36] 3771s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff9692bf34] 3771s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa06a1dce0] 3771s internal ABORT - process 0 3771s 3771s Running tests/tddftgrad_n2_uks/tddftgrad_n2_uks 3771s 3771s cleaning scratch 3771s copying input and verified output files 3771s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3771s 3772s NWChem execution failed 3772s 3772s 3772s tddft_input: filename not found; default name will be used 3772s 3772s NWChem DFT Module 3772s ----------------- 3772s 3772s 3772s Unrestricted N2 TDDFT Gradients with BNL/3-21G 3772s 3772s 3772s Basis "ao basis" -> "ao basis" (spherical) 3772s ----- 3772s N (Nitrogen) 3772s ------------ 3772s Exponent Coefficients 3772s -------------- --------------------------------------------------------- 3772s 1 S 2.42766000E+02 0.059866 3772s 1 S 3.64851000E+01 0.352955 3772s 1 S 7.81449000E+00 0.706513 3772s 3772s 2 S 5.42522000E+00 -0.413301 3772s 2 S 1.14915000E+00 1.224420 3772s 3772s 3 P 5.42522000E+00 0.237972 3772s 3 P 1.14915000E+00 0.858953 3772s 3772s 4 S 2.83205000E-01 1.000000 3772s 3772s 5 P 2.83205000E-01 1.000000 3772s 3772s 3772s 3772s Summary of "ao basis" -> "ao basis" (spherical) 3772s ------------------------------------------------------------------------------ 3772s Tag Description Shells Functions and Types 3772s ---------------- ------------------------------ ------ --------------------- 3772s N 3-21G 5 9 3s2p 3772s 3772s 3772s 3772s 3772s Summary of "ao basis" -> "ao basis" (spherical) 3772s ------------------------------------------------------------------------------ 3772s Tag Description Shells Functions and Types 3772s ---------------- ------------------------------ ------ --------------------- 3772s N 3-21G 5 9 3s2p 3772s 3772s 3772s int_init: cando_txs set to always be F 3772s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ff80955b78] 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ff8095e52a] 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ff8089950c] 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ff8089bd1a] 3772s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ff80731d26] 3772s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa2cc6a2fe] 3772s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa2cc6e748] 3772s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa2cc00d14] 3772s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa2cc014d4] 3772s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa2cb868bc] 3772s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa2a70c060] 3772s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa2a6ef8d8] 3772s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa2a47ab8e] 3772s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa2a19f1b2] 3772s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa2a19f8e0] 3772s /usr/bin/nwchem.mpich(+0x21479c) [0x2aa2a11479c] 3772s /usr/bin/nwchem.mpich(+0x260fde) [0x2aa2a160fde] 3772s /usr/bin/nwchem.mpich(+0x3cdb0) [0x2aa29f3cdb0] 3772s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa29f3e518] 3772s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa29f2a9c6] 3772s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa29f1fba2] 3772s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa29f20152] 3772s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ff8042be36] 3772s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ff8042bf34] 3772s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa29f1dce0] 3772s internal ABORT - process 0 3772s 3772s Running tests/tddftgrad_ch2o/tddftgrad_ch2o 3772s 3772s cleaning scratch 3772s copying input and verified output files 3772s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3772s 3772s NWChem execution failed 3772s 1 S 4.57369510E+02 0.014037 3772s 1 S 1.03948690E+02 0.068843 3772s 1 S 2.92101550E+01 0.232184 3772s 1 S 9.28666300E+00 0.467941 3772s 1 S 3.16392700E+00 0.362312 3772s 3772s 2 S 7.86827240E+00 -0.119332 3772s 2 S 1.88128850E+00 -0.160854 3772s 2 S 5.44249300E-01 1.143456 3772s 3772s 3 P 7.86827240E+00 0.068999 3772s 3 P 1.88128850E+00 0.316424 3772s 3 P 5.44249300E-01 0.744308 3772s 3772s 4 S 1.68714400E-01 1.000000 3772s 3772s 5 P 1.68714400E-01 1.000000 3772s 3772s H (Hydrogen) 3772s ------------ 3772s Exponent Coefficients 3772s -------------- --------------------------------------------------------- 3772s 1 S 1.87311370E+01 0.033495 3772s 1 S 2.82539370E+00 0.234727 3772s 1 S 6.40121700E-01 0.813757 3772s 3772s 2 S 1.61277800E-01 1.000000 3772s 3772s 3772s 3772s Summary of "ao basis" -> "ao basis" (spherical) 3772s ------------------------------------------------------------------------------ 3772s Tag Description Shells Functions and Types 3772s ---------------- ------------------------------ ------ --------------------- 3772s O 6-31G 5 9 3s2p 3772s C 6-31G 5 9 3s2p 3772s H 6-31G 2 2 2s 3772s 3772s 3772s 3772s 3772s Summary of "ao basis" -> "ao basis" (spherical) 3772s ------------------------------------------------------------------------------ 3772s Tag Description Shells Functions and Types 3772s ---------------- ------------------------------ ------ --------------------- 3772s O 6-31G 5 9 3s2p 3772s C 6-31G 5 9 3s2p 3772s H 6-31G 2 2 2s 3772s 3772s 3772s Assertion failed in file src/mpi/datatype/typerep/dataloop/looputil.c at line 815: *lengthp > 0 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x355b78) [0x3ffada55b78] 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x35e52a) [0x3ffada5e52a] 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x29950c) [0x3ffad99950c] 3772s /lib/s390x-linux-gnu/libmpich.so.12(+0x29bd1a) [0x3ffad99bd1a] 3772s /lib/s390x-linux-gnu/libmpich.so.12(PMPI_Accumulate+0x186) [0x3ffad831d26] 3772s /usr/bin/nwchem.mpich(+0x2d6a2fe) [0x2aa396ea2fe] 3772s /usr/bin/nwchem.mpich(+0x2d6e748) [0x2aa396ee748] 3772s /usr/bin/nwchem.mpich(+0x2d00d14) [0x2aa39680d14] 3772s /usr/bin/nwchem.mpich(pnga_put+0x24) [0x2aa396814d4] 3772s /usr/bin/nwchem.mpich(+0x2c868bc) [0x2aa396068bc] 3772s /usr/bin/nwchem.mpich(+0x80c060) [0x2aa3718c060] 3772s /usr/bin/nwchem.mpich(+0x7ef8d8) [0x2aa3716f8d8] 3772s /usr/bin/nwchem.mpich(+0x57ab8e) [0x2aa36efab8e] 3772s /usr/bin/nwchem.mpich(+0x29f1b2) [0x2aa36c1f1b2] 3772s /usr/bin/nwchem.mpich(+0x29f8e0) [0x2aa36c1f8e0] 3772s /usr/bin/nwchem.mpich(+0x21479c) [0x2aa36b9479c] 3772s /usr/bin/nwchem.mpich(+0x260fde) [0x2aa36be0fde] 3772s /usr/bin/nwchem.mpich(+0x3cdb0) [0x2aa369bcdb0] 3772s /usr/bin/nwchem.mpich(task_gradient_+0x440) [0x2aa369be518] 3772s /usr/bin/nwchem.mpich(+0x2a9c6) [0x2aa369aa9c6] 3772s /usr/bin/nwchem.mpich(+0x1fba2) [0x2aa3699fba2] 3772s /usr/bin/nwchem.mpich(main+0x4a) [0x2aa369a0152] 3772s /lib/s390x-linux-gnu/libc.so.6(+0x2be36) [0x3ffad52be36] 3772s /lib/s390x-linux-gnu/libc.so.6(__libc_start_main+0xb4) [0x3ffad52bf34] 3772s /usr/bin/nwchem.mpich(+0x1dce0) [0x2aa3699dce0] 3772s internal ABORT - process 0 3772s 3772s Running tests/water/water_md 3772s 3772s cleaning scratch 3772s copying input and verified output files 3772s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3772s 3772s NWChem execution failed 3772s Compressebility 4.53000E-10 m**2/N 3772s 3772s Leap-frog integration 3772s 3772s Maximum number of solvent SHAKE iterations 100, solvent SHAKE tolerance 0.000001 nm 3772s Maximum number of solute SHAKE iterations 100, solute SHAKE tolerance 0.000001 nm 3772s 3772s Frequency update pair lists 10 3772s Frequency removal overall motion 0 3772s Frequency solute centering 0 3772s Frequency printing step information 10 3772s Frequency printing statistical information 100 3772s Frequency recording restart file 1000 3772s Frequency recording system coordinates 0 3772s Frequency recording solute coordinates 0 3772s Frequency recording system velocities 0 3772s Frequency recording solute velocities 0 3772s Frequency recording system forces 0 3772s Frequency recording solute forces 0 3772s 3772s LOAD BALANCING 3772s 3772s Redistribution of inter-processor box pairs: retry 10 3772s Resizing of processor domains: smallest scaling 0.750000 3772s 3772s Load balancing frequency 1 3772s 3772s Load balancing based on last synchronization time 3772s 3772s Distribution information 3772s 3772s Short range cutoff 0.900000 3772s Segment size 0.000000 3772s Long range cutoff 0.900000 3772s Box size rbox 0.000000 3772s 3772s Box dimension 1.864436 1.864436 1.864436 3772s 3772s Initial cell size 0.900000 3772s 3772s Initial cell distribution 2 2 2 3772s Final cell distribution 2 2 2 3772s 3772s Minimum cell size 0.900000 0.900000 0.900000 3772s 3772s ARRAY DIMENSION INFORMATION 3772s 3772s Number cells per processor: 8 3772s Number of buffer cells: 6 3772s Total number of cells: 8 3772s cat: /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/testoutputs/water_md.err: No such file or directory 3772s 3772s Running tests/water/water_pme 3772s 3772s cleaning scratch 3772s copying input and verified output files 3772s running nwchem (/usr/bin/nwchem.mpich) with 1 processors 3772s 3772s NWChem execution failed 3772s Cutoff radius long range 1.000000 nm 3772s 3772s Leap-frog integration 3772s 3772s Maximum number of solvent SHAKE iterations 100, solvent SHAKE tolerance 0.000001 nm 3772s Maximum number of solute SHAKE iterations 100, solute SHAKE tolerance 0.000001 nm 3772s 3772s Frequency update pair lists 1 3772s Frequency update long range forces 1 3772s Frequency removal overall motion 0 3772s Frequency solute centering 0 3772s Frequency printing step information 1 3772s Frequency printing statistical information 10 3772s Frequency recording restart file 0 3772s Frequency recording system coordinates 0 3772s Frequency recording solute coordinates 0 3772s Frequency recording system velocities 0 3772s Frequency recording solute velocities 0 3772s Frequency recording system forces 0 3772s Frequency recording solute forces 0 3772s 3772s LOAD BALANCING 3772s 3772s Redistribution of inter-processor box pairs 3772s 3772s Load balancing frequency 1 3772s 3772s Load balancing based on last synchronization time 3772s 3772s Distribution information 3772s 3772s Short range cutoff 1.000000 3772s Segment size 0.000000 3772s Long range cutoff 1.000000 3772s Box size rbox 0.000000 3772s 3772s Box dimension 1.864436 1.864436 1.864436 3772s 3772s Initial cell size 1.000000 3772s 3772s Initial cell distribution 1 1 1 3772s Final cell distribution 1 1 1 3772s 3772s Minimum cell size 1.000000 1.000000 1.000000 3772s 3772s ARRAY DIMENSION INFORMATION 3772s 3772s Number cells per processor: 1 3772s Number of buffer cells: 6 3772s Total number of cells: 1 3772s cat: /tmp/autopkgtest.YIAy2p/build.AuS/src/QA/testoutputs/water_pme.err: No such file or directory 3772s 3772s Failed 3772s autopkgtest [14:01:45]: test testsuite-mpich: -----------------------] 3773s autopkgtest [14:01:46]: test testsuite-mpich: - - - - - - - - - - results - - - - - - - - - - 3773s testsuite-mpich FAIL non-zero exit status 45 3773s autopkgtest [14:01:46]: @@@@@@@@@@@@@@@@@@@@ summary 3773s testsuite.sh PASS 3773s testsuite-openmpi PASS 3773s testsuite-mpich FAIL non-zero exit status 45 3787s nova [W] Using flock in prodstack6-s390x 3787s Creating nova instance adt-plucky-s390x-nwchem-20241106-125852-juju-7f2275-prod-proposed-migration-environment-14-2209a427-060e-446d-9586-9038d9fc9f3d from image adt/ubuntu-plucky-s390x-server-20241106.img (UUID 38f5fd2f-4109-4daf-8153-f3d6e38e9923)... 3787s nova [W] Using flock in prodstack6-s390x 3787s Creating nova instance adt-plucky-s390x-nwchem-20241106-125852-juju-7f2275-prod-proposed-migration-environment-14-2209a427-060e-446d-9586-9038d9fc9f3d from image adt/ubuntu-plucky-s390x-server-20241106.img (UUID 38f5fd2f-4109-4daf-8153-f3d6e38e9923)... 3787s nova [W] Using flock in prodstack6-s390x 3787s Creating nova instance adt-plucky-s390x-nwchem-20241106-125852-juju-7f2275-prod-proposed-migration-environment-14-2209a427-060e-446d-9586-9038d9fc9f3d from image adt/ubuntu-plucky-s390x-server-20241106.img (UUID 38f5fd2f-4109-4daf-8153-f3d6e38e9923)...