0s autopkgtest [08:21:03]: starting date and time: 2026-02-04 08:21:03+0000 0s autopkgtest [08:21:03]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [08:21:03]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.lnx9wb9b/out --timeout-copy=6000 --needs-internet=try --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:elpa --apt-upgrade cp2k --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=elpa/2022.11.001-4build1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-cpu2-ram4-disk20-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@sto01-s390x-20.secgroup --name adt-resolute-s390x-cp2k-20260204-082103-juju-7f2275-prod-proposed-migration-environment-20-5887f7b4-1e98-462a-8e84-6e523be5f1af --image adt/ubuntu-resolute-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-autopkgtest-workers-s390x -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-s390x-cp2k-20260204-082103-juju-7f2275-prod-proposed-migration-environment-20-5887f7b4-1e98-462a-8e84-6e523be5f1af from image adt/ubuntu-resolute-s390x-server-20260203.img (UUID 733879ca-10c9-4d0b-9d4a-492c78d47079)... 49s autopkgtest [08:21:52]: testbed dpkg architecture: s390x 49s autopkgtest [08:21:52]: testbed apt version: 3.1.14 49s autopkgtest [08:21:52]: @@@@@@@@@@@@@@@@@@@@ test bed setup 49s autopkgtest [08:21:52]: testbed release detected to be: None 50s autopkgtest [08:21:53]: updating testbed package index (apt update) 50s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 50s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 50s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 50s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 50s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [228 kB] 50s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5260 B] 50s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [35.1 kB] 50s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1695 kB] 51s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main s390x Packages [257 kB] 51s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/universe s390x Packages [1448 kB] 51s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse s390x Packages [9648 B] 51s Fetched 3802 kB in 1s (4192 kB/s) 53s Reading package lists... 53s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 53s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 53s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 53s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 55s Reading package lists... 55s Reading package lists... 56s Building dependency tree... 56s Reading state information... 56s Calculating upgrade... 56s The following packages will be upgraded: 56s htop libmd0 libzstd1 powermgmt-base python3-lazr.restfulclient 56s systemd-hwe-hwdb zstd 56s 7 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 56s Need to get 1344 kB of archives. 56s After this operation, 1024 B of additional disk space will be used. 56s Get:1 http://ftpmaster.internal/ubuntu resolute/main s390x libmd0 s390x 1.1.0-2build4 [23.7 kB] 56s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libzstd1 s390x 1.5.7+dfsg-3 [346 kB] 56s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x systemd-hwe-hwdb all 259.0.1 [3152 B] 56s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x powermgmt-base all 1.38ubuntu2 [7878 B] 56s Get:5 http://ftpmaster.internal/ubuntu resolute/main s390x htop s390x 3.4.1-5build2 [188 kB] 56s Get:6 http://ftpmaster.internal/ubuntu resolute/main s390x python3-lazr.restfulclient all 0.14.6-3build1 [51.1 kB] 56s Get:7 http://ftpmaster.internal/ubuntu resolute/main s390x zstd s390x 1.5.7+dfsg-3 [724 kB] 57s dpkg-preconfigure: unable to re-open stdin: No such file or directory 57s Fetched 1344 kB in 0s (5474 kB/s) 57s (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 ... 61953 files and directories currently installed.) 57s Preparing to unpack .../libmd0_1.1.0-2build4_s390x.deb ... 57s Unpacking libmd0:s390x (1.1.0-2build4) over (1.1.0-2build3) ... 57s Setting up libmd0:s390x (1.1.0-2build4) ... 57s (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 ... 61953 files and directories currently installed.) 57s Preparing to unpack .../libzstd1_1.5.7+dfsg-3_s390x.deb ... 57s Unpacking libzstd1:s390x (1.5.7+dfsg-3) over (1.5.7+dfsg-2) ... 57s Setting up libzstd1:s390x (1.5.7+dfsg-3) ... 57s (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 ... 61953 files and directories currently installed.) 57s Preparing to unpack .../systemd-hwe-hwdb_259.0.1_all.deb ... 57s Unpacking systemd-hwe-hwdb (259.0.1) over (257.7.1) ... 57s Preparing to unpack .../powermgmt-base_1.38ubuntu2_all.deb ... 57s Unpacking powermgmt-base (1.38ubuntu2) over (1.38ubuntu1) ... 57s Preparing to unpack .../htop_3.4.1-5build2_s390x.deb ... 57s Unpacking htop (3.4.1-5build2) over (3.4.1-5build1) ... 57s Preparing to unpack .../python3-lazr.restfulclient_0.14.6-3build1_all.deb ... 57s Unpacking python3-lazr.restfulclient (0.14.6-3build1) over (0.14.6-3) ... 57s Preparing to unpack .../zstd_1.5.7+dfsg-3_s390x.deb ... 57s Unpacking zstd (1.5.7+dfsg-3) over (1.5.7+dfsg-2) ... 57s Setting up powermgmt-base (1.38ubuntu2) ... 57s Setting up htop (3.4.1-5build2) ... 57s Setting up systemd-hwe-hwdb (259.0.1) ... 58s Setting up python3-lazr.restfulclient (0.14.6-3build1) ... 58s Setting up zstd (1.5.7+dfsg-3) ... 58s Processing triggers for man-db (2.13.1-1) ... 59s Processing triggers for udev (259-1ubuntu3) ... 60s Processing triggers for libc-bin (2.42-2ubuntu4) ... 60s autopkgtest [08:22:03]: upgrading testbed (apt dist-upgrade and autopurge) 61s Reading package lists... 61s Building dependency tree... 61s Reading state information... 61s Calculating upgrade... 61s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 61s Reading package lists... 61s Building dependency tree... 61s Reading state information... 61s Solving dependencies... 61s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 64s autopkgtest [08:22:07]: testbed running kernel: Linux 6.18.0-9-generic #9-Ubuntu SMP Mon Jan 12 15:39:23 UTC 2026 64s autopkgtest [08:22:07]: @@@@@@@@@@@@@@@@@@@@ apt-source cp2k 72s Get:1 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (dsc) [2387 B] 72s Get:2 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (tar) [87.3 MB] 72s Get:3 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (diff) [29.3 kB] 72s gpgv: Signature made Fri Apr 11 08:39:37 2025 UTC 72s gpgv: using RSA key 3AFA757FAC6EA11D2FF45DF088D24287A2D898B1 72s gpgv: Can't check signature: No public key 72s dpkg-source: warning: cannot verify inline signature for ./cp2k_2025.1-1.1.dsc: no acceptable signature found 82s autopkgtest [08:22:25]: testing package cp2k version 2025.1-1.1 83s autopkgtest [08:22:26]: build not needed 96s autopkgtest [08:22:39]: test testsuite.sh: preparing testbed 97s Reading package lists... 97s Building dependency tree... 97s Reading state information... 97s Solving dependencies... 98s The following NEW packages will be installed: 98s cp2k cp2k-data libblas3 libelpa19 libevent-pthreads-2.1-7t64 libfabric1 98s libfftw3-double3 libgfortran5 libgomp1 libhwloc-plugins libhwloc15 98s libint2-2t64 liblapack3 libopenmpi40 libpciaccess0 librdmacm1t64 98s libscalapack-openmpi2.2 libsymspg2 libxc9 libxnvctrl0 mpi-default-bin 98s ocl-icd-libopencl1 openmpi-bin openmpi-common 99s 0 upgraded, 24 newly installed, 0 to remove and 0 not upgraded. 99s Need to get 70.4 MB of archives. 99s After this operation, 444 MB of additional disk space will be used. 99s Get:1 http://ftpmaster.internal/ubuntu resolute/universe s390x cp2k-data all 2025.1-1.1 [29.9 MB] 100s Get:2 http://ftpmaster.internal/ubuntu resolute/main s390x libblas3 s390x 3.12.1-7ubuntu1 [255 kB] 100s Get:3 http://ftpmaster.internal/ubuntu resolute/main s390x libgfortran5 s390x 15.2.0-12ubuntu1 [629 kB] 100s Get:4 http://ftpmaster.internal/ubuntu resolute/main s390x liblapack3 s390x 3.12.1-7ubuntu1 [2983 kB] 101s Get:5 http://ftpmaster.internal/ubuntu resolute/main s390x libevent-pthreads-2.1-7t64 s390x 2.1.12-stable-10build1 [8060 B] 101s Get:6 http://ftpmaster.internal/ubuntu resolute/main s390x librdmacm1t64 s390x 61.0-2ubuntu1 [74.9 kB] 101s Get:7 http://ftpmaster.internal/ubuntu resolute/universe s390x libfabric1 s390x 2.1.0-1.1 [640 kB] 101s Get:8 http://ftpmaster.internal/ubuntu resolute/universe s390x libhwloc15 s390x 2.12.2-1 [175 kB] 101s Get:9 http://ftpmaster.internal/ubuntu resolute/main s390x libpciaccess0 s390x 0.18.1-1ubuntu2 [19.1 kB] 101s Get:10 http://ftpmaster.internal/ubuntu resolute/main s390x libxnvctrl0 s390x 510.47.03-0ubuntu7 [13.5 kB] 101s Get:11 http://ftpmaster.internal/ubuntu resolute/main s390x ocl-icd-libopencl1 s390x 2.3.4-1 [44.4 kB] 101s Get:12 http://ftpmaster.internal/ubuntu resolute/universe s390x libhwloc-plugins s390x 2.12.2-1 [15.9 kB] 101s Get:13 http://ftpmaster.internal/ubuntu resolute/universe s390x libopenmpi40 s390x 5.0.8-8ubuntu1 [2907 kB] 101s Get:14 http://ftpmaster.internal/ubuntu resolute/universe s390x openmpi-common all 5.0.8-8ubuntu1 [108 kB] 101s Get:15 http://ftpmaster.internal/ubuntu resolute/universe s390x openmpi-bin s390x 5.0.8-8ubuntu1 [199 kB] 101s Get:16 http://ftpmaster.internal/ubuntu resolute/universe s390x mpi-default-bin s390x 1.20 [2660 B] 101s Get:17 http://ftpmaster.internal/ubuntu resolute/universe s390x libscalapack-openmpi2.2 s390x 2.2.2-5 [2013 kB] 101s Get:18 http://ftpmaster.internal/ubuntu resolute-proposed/universe s390x libelpa19 s390x 2022.11.001-4build1 [461 kB] 101s Get:19 http://ftpmaster.internal/ubuntu resolute/main s390x libgomp1 s390x 15.2.0-12ubuntu1 [154 kB] 101s Get:20 http://ftpmaster.internal/ubuntu resolute/main s390x libfftw3-double3 s390x 3.3.10-2fakesync1build2 [512 kB] 101s Get:21 http://ftpmaster.internal/ubuntu resolute/universe s390x libint2-2t64 s390x 2.7.2-1.2 [5557 kB] 101s Get:22 http://ftpmaster.internal/ubuntu resolute/universe s390x libsymspg2 s390x 2.7.0-1 [215 kB] 101s Get:23 http://ftpmaster.internal/ubuntu resolute/universe s390x libxc9 s390x 5.2.3-3.1 [4411 kB] 101s Get:24 http://ftpmaster.internal/ubuntu resolute/universe s390x cp2k s390x 2025.1-1.1 [19.2 MB] 102s Fetched 70.4 MB in 4s (16.8 MB/s) 102s Selecting previously unselected package cp2k-data. 102s (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 ... 61954 files and directories currently installed.) 102s Preparing to unpack .../00-cp2k-data_2025.1-1.1_all.deb ... 102s Unpacking cp2k-data (2025.1-1.1) ... 105s Selecting previously unselected package libblas3:s390x. 105s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_s390x.deb ... 105s Unpacking libblas3:s390x (3.12.1-7ubuntu1) ... 105s Selecting previously unselected package libgfortran5:s390x. 105s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_s390x.deb ... 105s Unpacking libgfortran5:s390x (15.2.0-12ubuntu1) ... 106s Selecting previously unselected package liblapack3:s390x. 106s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_s390x.deb ... 106s Unpacking liblapack3:s390x (3.12.1-7ubuntu1) ... 106s Selecting previously unselected package libevent-pthreads-2.1-7t64:s390x. 106s Preparing to unpack .../04-libevent-pthreads-2.1-7t64_2.1.12-stable-10build1_s390x.deb ... 106s Unpacking libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10build1) ... 106s Selecting previously unselected package librdmacm1t64:s390x. 106s Preparing to unpack .../05-librdmacm1t64_61.0-2ubuntu1_s390x.deb ... 106s Unpacking librdmacm1t64:s390x (61.0-2ubuntu1) ... 106s Selecting previously unselected package libfabric1:s390x. 106s Preparing to unpack .../06-libfabric1_2.1.0-1.1_s390x.deb ... 106s Unpacking libfabric1:s390x (2.1.0-1.1) ... 106s Selecting previously unselected package libhwloc15:s390x. 106s Preparing to unpack .../07-libhwloc15_2.12.2-1_s390x.deb ... 106s Unpacking libhwloc15:s390x (2.12.2-1) ... 106s Selecting previously unselected package libpciaccess0:s390x. 106s Preparing to unpack .../08-libpciaccess0_0.18.1-1ubuntu2_s390x.deb ... 106s Unpacking libpciaccess0:s390x (0.18.1-1ubuntu2) ... 106s Selecting previously unselected package libxnvctrl0:s390x. 106s Preparing to unpack .../09-libxnvctrl0_510.47.03-0ubuntu7_s390x.deb ... 106s Unpacking libxnvctrl0:s390x (510.47.03-0ubuntu7) ... 106s Selecting previously unselected package ocl-icd-libopencl1:s390x. 106s Preparing to unpack .../10-ocl-icd-libopencl1_2.3.4-1_s390x.deb ... 106s Unpacking ocl-icd-libopencl1:s390x (2.3.4-1) ... 106s Selecting previously unselected package libhwloc-plugins:s390x. 106s Preparing to unpack .../11-libhwloc-plugins_2.12.2-1_s390x.deb ... 106s Unpacking libhwloc-plugins:s390x (2.12.2-1) ... 106s Selecting previously unselected package libopenmpi40:s390x. 106s Preparing to unpack .../12-libopenmpi40_5.0.8-8ubuntu1_s390x.deb ... 106s Unpacking libopenmpi40:s390x (5.0.8-8ubuntu1) ... 106s Selecting previously unselected package openmpi-common. 106s Preparing to unpack .../13-openmpi-common_5.0.8-8ubuntu1_all.deb ... 106s Unpacking openmpi-common (5.0.8-8ubuntu1) ... 106s Selecting previously unselected package openmpi-bin. 106s Preparing to unpack .../14-openmpi-bin_5.0.8-8ubuntu1_s390x.deb ... 106s Unpacking openmpi-bin (5.0.8-8ubuntu1) ... 106s Selecting previously unselected package mpi-default-bin. 106s Preparing to unpack .../15-mpi-default-bin_1.20_s390x.deb ... 106s Unpacking mpi-default-bin (1.20) ... 106s Selecting previously unselected package libscalapack-openmpi2.2:s390x. 106s Preparing to unpack .../16-libscalapack-openmpi2.2_2.2.2-5_s390x.deb ... 106s Unpacking libscalapack-openmpi2.2:s390x (2.2.2-5) ... 107s Selecting previously unselected package libelpa19. 107s Preparing to unpack .../17-libelpa19_2022.11.001-4build1_s390x.deb ... 107s Unpacking libelpa19 (2022.11.001-4build1) ... 107s Selecting previously unselected package libgomp1:s390x. 107s Preparing to unpack .../18-libgomp1_15.2.0-12ubuntu1_s390x.deb ... 107s Unpacking libgomp1:s390x (15.2.0-12ubuntu1) ... 107s Selecting previously unselected package libfftw3-double3:s390x. 107s Preparing to unpack .../19-libfftw3-double3_3.3.10-2fakesync1build2_s390x.deb ... 107s Unpacking libfftw3-double3:s390x (3.3.10-2fakesync1build2) ... 107s Selecting previously unselected package libint2-2t64. 107s Preparing to unpack .../20-libint2-2t64_2.7.2-1.2_s390x.deb ... 107s Unpacking libint2-2t64 (2.7.2-1.2) ... 107s Selecting previously unselected package libsymspg2:s390x. 107s Preparing to unpack .../21-libsymspg2_2.7.0-1_s390x.deb ... 107s Unpacking libsymspg2:s390x (2.7.0-1) ... 107s Selecting previously unselected package libxc9:s390x. 107s Preparing to unpack .../22-libxc9_5.2.3-3.1_s390x.deb ... 107s Unpacking libxc9:s390x (5.2.3-3.1) ... 108s Selecting previously unselected package cp2k. 108s Preparing to unpack .../23-cp2k_2025.1-1.1_s390x.deb ... 108s Unpacking cp2k (2025.1-1.1) ... 109s Setting up libpciaccess0:s390x (0.18.1-1ubuntu2) ... 109s Setting up libevent-pthreads-2.1-7t64:s390x (2.1.12-stable-10build1) ... 109s Setting up libgomp1:s390x (15.2.0-12ubuntu1) ... 109s Setting up libxnvctrl0:s390x (510.47.03-0ubuntu7) ... 109s Setting up libsymspg2:s390x (2.7.0-1) ... 109s Setting up libblas3:s390x (3.12.1-7ubuntu1) ... 109s 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 109s Setting up cp2k-data (2025.1-1.1) ... 109s Setting up libhwloc15:s390x (2.12.2-1) ... 109s Setting up libfftw3-double3:s390x (3.3.10-2fakesync1build2) ... 109s Setting up libgfortran5:s390x (15.2.0-12ubuntu1) ... 109s Setting up ocl-icd-libopencl1:s390x (2.3.4-1) ... 109s Setting up openmpi-common (5.0.8-8ubuntu1) ... 109s Setting up librdmacm1t64:s390x (61.0-2ubuntu1) ... 109s Setting up libint2-2t64 (2.7.2-1.2) ... 109s Setting up libxc9:s390x (5.2.3-3.1) ... 109s Setting up libfabric1:s390x (2.1.0-1.1) ... 109s Setting up liblapack3:s390x (3.12.1-7ubuntu1) ... 109s 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 109s Setting up libhwloc-plugins:s390x (2.12.2-1) ... 109s Setting up libopenmpi40:s390x (5.0.8-8ubuntu1) ... 109s Setting up openmpi-bin (5.0.8-8ubuntu1) ... 109s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 109s 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 109s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 109s Setting up mpi-default-bin (1.20) ... 109s Setting up libscalapack-openmpi2.2:s390x (2.2.2-5) ... 109s Setting up libelpa19 (2022.11.001-4build1) ... 109s Setting up cp2k (2025.1-1.1) ... 109s Processing triggers for man-db (2.13.1-1) ... 110s Processing triggers for libc-bin (2.42-2ubuntu4) ... 112s autopkgtest [08:22:55]: test testsuite.sh: [----------------------- 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 113s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 114s make: pkg-config: No such file or directory 114s make: dh: No such file or directory 114s make: pkg-config: No such file or directory 114s dh /usr/share/mpi-default-dev/debian_defaults 114s debian/rules:74: update target 'override_dh_auto_test' due to: target does not exist 114s chmod +x tools/regtesting/do_regtest 114s (cd tools/regtesting; ARCH=Linux-`uname -m`-gfortran ./do_regtest \ 114s -config ../../debian/regtest.config \ 114s -restrictdir ATOM/regtest-2 \ 114s -restrictdir DFTB/regtest-nonscc \ 114s -restrictdir FARMING/regtest-1 \ 114s -restrictdir FE/regtest-2 \ 114s -restrictdir Fist/regtest-11 \ 114s -restrictdir LIBTEST \ 114s -restrictdir MC/regtest \ 114s -restrictdir NEB/regtest-1 \ 114s -restrictdir optimize_input/regtest-1 \ 114s -restrictdir QMMM/QS/regtest-2-erf \ 114s -restrictdir QMMM/QS/regtest-4 \ 114s -restrictdir QMMM/QS/regtest-gapw \ 114s -restrictdir QMMM/QS/regtest-lrigpw \ 114s -restrictdir QMMM/SE/regtest_2 \ 114s -restrictdir QMMM/DFTB/regtest \ 114s -restrictdir QS/regtest-all-electron \ 114s -restrictdir QS/regtest-almo-eda \ 114s -restrictdir QS/regtest-cdft-3-1 \ 114s -restrictdir QS/regtest-dm-ls-scf-4 \ 114s -restrictdir QS/regtest-double-hybrid-2 \ 114s -restrictdir QS/regtest-elpa \ 114s -restrictdir QS/regtest-fftw \ 114s -restrictdir QS/regtest-gapw-2 \ 114s -restrictdir QS/regtest-gpw-2-1 \ 114s -restrictdir QS/regtest-hfx-periodic \ 114s -restrictdir QS/regtest-hfx-stress \ 114s -restrictdir QS/regtest-hirshfeld \ 114s -restrictdir QS/regtest-hybrid-1 \ 114s -restrictdir QS/regtest-libxc \ 114s -restrictdir QS/regtest-linearscaling \ 114s -restrictdir QS/regtest-lvlshift \ 114s -restrictdir QS/regtest-md-lgvregion \ 114s -restrictdir QS/regtest-mp2-1 \ 114s -restrictdir QS/regtest-mp2-grad \ 114s -restrictdir QS/regtest-optbas \ 114s -restrictdir QS/regtest-ot-refine-3 \ 114s -restrictdir QS/regtest-pao-3 \ 114s -restrictdir QS/regtest-polar \ 114s -restrictdir QS/regtest-properties/resp \ 114s -restrictdir QS/regtest-ps-implicit-2-3 \ 114s -restrictdir QS/regtest-ri-mp2 \ 114s -restrictdir QS/regtest-ri-rpa \ 114s -restrictdir QS/regtest-sccs-2 \ 114s -restrictdir QS/regtest-tddfpt \ 114s -restrictdir QS/regtest-tddfpt-force-2 \ 114s -restrictdir QS/regtest-tddfpt-lri \ 114s -restrictdir SCPTB/regtest-1 \ 114s -restrictdir SE/regtest-3-1 \ 114s -restrictdir SWARM/regtest-glbopt-1) 114s *************************** testing started ****************************** 114s started on Wed Feb 4 08:24:40 UTC 2026 114s configuration: Linux-s390x-gfortran-psmp 114s regtesting location summary file: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/summary.txt 114s regtesting location error_summary file: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/error_summary 114s regtesting location memory_summary file: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/memory_summary 114s regtesting location output dir: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39 114s regtesting location last dir: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//LAST-Linux-s390x-gfortran-psmp 114s ---------------------------- Settings ------------------------------------ 114s maxtasks = 2 114s numprocs = 1 114s OMP_NUM_THREADS = 2 114s OMP_STACKSIZE = (default) 114s KMP_STACKSIZE = (not set) 114s cp2k_run_prefix = 114s cp2k_run_postfix = 114s cp2k_prefix = /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..///exe/Linux-s390x-gfortran/cp2k.psmp 114s cp2k_postfix = 114s cp2k_version = psmp 114s dir_triplet = Linux-s390x-gfortran 114s job_max_time = 400 114s leakcheck = NO 114s doretest = no 114s nobuild = nobuild 114s quick = quick 114s shard = 1 / 1 114s skiptest = noskiptest 114s do_unit_test = yes 114s farming = no 114s maxbuildtasks = 2 114s mem_limit = unlimited 114s restrict_dirs = ATOM/regtest-2 114s restrict_dirs = DFTB/regtest-nonscc 114s restrict_dirs = FARMING/regtest-1 114s restrict_dirs = FE/regtest-2 114s restrict_dirs = Fist/regtest-11 114s restrict_dirs = LIBTEST 114s restrict_dirs = MC/regtest 114s restrict_dirs = NEB/regtest-1 114s restrict_dirs = optimize_input/regtest-1 114s restrict_dirs = QMMM/QS/regtest-2-erf 114s restrict_dirs = QMMM/QS/regtest-4 114s restrict_dirs = QMMM/QS/regtest-gapw 114s restrict_dirs = QMMM/QS/regtest-lrigpw 114s restrict_dirs = QMMM/SE/regtest_2 114s restrict_dirs = QMMM/DFTB/regtest 114s restrict_dirs = QS/regtest-all-electron 114s restrict_dirs = QS/regtest-almo-eda 114s restrict_dirs = QS/regtest-cdft-3-1 114s restrict_dirs = QS/regtest-dm-ls-scf-4 114s restrict_dirs = QS/regtest-double-hybrid-2 114s restrict_dirs = QS/regtest-elpa 114s restrict_dirs = QS/regtest-fftw 114s restrict_dirs = QS/regtest-gapw-2 114s restrict_dirs = QS/regtest-gpw-2-1 114s restrict_dirs = QS/regtest-hfx-periodic 114s restrict_dirs = QS/regtest-hfx-stress 114s restrict_dirs = QS/regtest-hirshfeld 114s restrict_dirs = QS/regtest-hybrid-1 114s restrict_dirs = QS/regtest-libxc 114s restrict_dirs = QS/regtest-linearscaling 114s restrict_dirs = QS/regtest-lvlshift 114s restrict_dirs = QS/regtest-md-lgvregion 114s restrict_dirs = QS/regtest-mp2-1 114s restrict_dirs = QS/regtest-mp2-grad 114s restrict_dirs = QS/regtest-optbas 114s restrict_dirs = QS/regtest-ot-refine-3 114s restrict_dirs = QS/regtest-pao-3 114s restrict_dirs = QS/regtest-polar 114s restrict_dirs = QS/regtest-properties/resp 114s restrict_dirs = QS/regtest-ps-implicit-2-3 114s restrict_dirs = QS/regtest-ri-mp2 114s restrict_dirs = QS/regtest-ri-rpa 114s restrict_dirs = QS/regtest-sccs-2 114s restrict_dirs = QS/regtest-tddfpt 114s restrict_dirs = QS/regtest-tddfpt-force-2 114s restrict_dirs = QS/regtest-tddfpt-lri 114s restrict_dirs = SCPTB/regtest-1 114s restrict_dirs = SE/regtest-3-1 114s restrict_dirs = SWARM/regtest-glbopt-1 114s --------------------------- GIT ------------------------------------------ 114s CommitSHA: 114s --------------------------- Resource limits ------------------------------ 114s RESOURCE DESCRIPTION SOFT HARD UNITS 114s AS address space limit unlimited unlimited bytes 114s CORE max core file size 0 unlimited bytes 114s CPU CPU time unlimited unlimited seconds 114s DATA max data size unlimited unlimited bytes 114s FSIZE max file size unlimited unlimited bytes 114s LOCKS max number of file locks held unlimited unlimited locks 114s MEMLOCK max locked-in-memory address space 8388608 8388608 bytes 114s MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes 114s NICE max nice prio allowed to raise 0 0 114s NOFILE max number of open files 1024 524288 files 114s NPROC max number of processes 16099 16099 processes 114s RSS max resident set size unlimited unlimited bytes 114s RTPRIO max real-time priority 0 0 114s RTTIME timeout for real-time tasks unlimited unlimited microsecs 114s SIGPENDING max number of pending signals 16099 16099 signals 114s STACK max stack size 8388608 unlimited bytes 114s --------------------------- SELinux -------------------------------------- 114s No SELinux installation found 114s --------------------------- Preparations --------------------------------- 114s Quick testing, no realclean 114s No build, continue regression testing 114s ------------------------ regtesting cp2k --------------------------------- 115s ------------------------- dynamic libraries linked ----------------------- 115s ldd /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..///exe/Linux-s390x-gfortran/cp2k.psmp : 115s linux-vdso64.so.1 (0x000003ffcc9dd000) 115s liblapack.so.3 => /usr/lib/s390x-linux-gnu/liblapack.so.3 (0x000003ff80b00000) 115s libblas.so.3 => /usr/lib/s390x-linux-gnu/libblas.so.3 (0x000003ff80a00000) 115s libfftw3.so.3 => /usr/lib/s390x-linux-gnu/libfftw3.so.3 (0x000003ff80800000) 115s libfftw3_threads.so.3 => /usr/lib/s390x-linux-gnu/libfftw3_threads.so.3 (0x000003ff80980000) 115s libint2.so.2 => /usr/lib/s390x-linux-gnu/libint2.so.2 (0x000003ff7ea00000) 115s libxc.so.9 => /usr/lib/s390x-linux-gnu/libxc.so.9 (0x000003ff7e100000) 115s libxcf03.so.9 => /usr/lib/s390x-linux-gnu/libxcf03.so.9 (0x000003ff80780000) 115s libsymspg.so.2 => /usr/lib/s390x-linux-gnu/libsymspg.so.2 (0x000003ff7df00000) 115s libmpi_mpifh.so.40 => /usr/lib/s390x-linux-gnu/libmpi_mpifh.so.40 (0x000003ff7de80000) 115s libscalapack-openmpi.so.2.2 => /usr/lib/s390x-linux-gnu/libscalapack-openmpi.so.2.2 (0x000003ff7d800000) 115s libelpa.so.19 => /usr/lib/s390x-linux-gnu/libelpa.so.19 (0x000003ff7d600000) 115s libgfortran.so.5 => /usr/lib/s390x-linux-gnu/libgfortran.so.5 (0x000003ff7d300000) 115s libm.so.6 => /usr/lib/s390x-linux-gnu/libm.so.6 (0x000003ff7d200000) 115s libgomp.so.1 => /usr/lib/s390x-linux-gnu/libgomp.so.1 (0x000003ff7d780000) 115s libgcc_s.so.1 => /usr/lib/s390x-linux-gnu/libgcc_s.so.1 (0x000003ff7e980000) 115s libc.so.6 => /usr/lib/s390x-linux-gnu/libc.so.6 (0x000003ff7d000000) 115s libstdc++.so.6 => /usr/lib/s390x-linux-gnu/libstdc++.so.6 (0x000003ff7cd00000) 115s /lib/ld64.so.1 (0x000003ff84b00000) 115s libmpi.so.40 => /usr/lib/s390x-linux-gnu/libmpi.so.40 (0x000003ff7c900000) 115s libopen-pal.so.80 => /usr/lib/s390x-linux-gnu/libopen-pal.so.80 (0x000003ff7c700000) 115s libfabric.so.1 => /usr/lib/s390x-linux-gnu/libfabric.so.1 (0x000003ff7c500000) 115s libatomic.so.1 => /usr/lib/s390x-linux-gnu/libatomic.so.1 (0x000003ff7de00000) 115s libevent_core-2.1.so.7 => /usr/lib/s390x-linux-gnu/libevent_core-2.1.so.7 (0x000003ff7c880000) 115s libevent_pthreads-2.1.so.7 => /usr/lib/s390x-linux-gnu/libevent_pthreads-2.1.so.7 (0x000003ff7c480000) 115s libhwloc.so.15 => /usr/lib/s390x-linux-gnu/libhwloc.so.15 (0x000003ff7c400000) 115s libpmix.so.2 => /usr/lib/s390x-linux-gnu/libpmix.so.2 (0x000003ff7c100000) 115s libnl-3.so.200 => /usr/lib/s390x-linux-gnu/libnl-3.so.200 (0x000003ff7c380000) 115s librdmacm.so.1 => /usr/lib/s390x-linux-gnu/librdmacm.so.1 (0x000003ff7c080000) 115s libefa.so.1 => /usr/lib/s390x-linux-gnu/libefa.so.1 (0x000003ff7c000000) 115s libibverbs.so.1 => /usr/lib/s390x-linux-gnu/libibverbs.so.1 (0x000003ff7bf80000) 115s libudev.so.1 => /usr/lib/s390x-linux-gnu/libudev.so.1 (0x000003ff7bf00000) 115s libnl-route-3.so.200 => /usr/lib/s390x-linux-gnu/libnl-route-3.so.200 (0x000003ff7be00000) 115s -------------------------------------------------------------------------- 115s Copying tests into working directory ... done! 115s CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel scalapack spglib 115s Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 116s Skipping QS/regtest-cusolver : missing required feature : cusolvermp 116s Skipping QS/regtest-dlaf : missing required feature : dlaf 116s Skipping QS/regtest-dlaf-2 : missing required feature : dlaf 116s Skipping xTB/regtest-gfn0 : missing required feature : libdftd4 116s Skipping xTB/regtest-gfn0-m1 : missing required feature : libdftd4 116s Skipping xTB/regtest-gfn0-m2 : missing required feature : libdftd4 116s Skipping xTB/regtest-gfn0-m3 : missing required feature : libdftd4 116s Skipping xTB/regtest-gfn0-m4 : missing required feature : libdftd4 116s Skipping QS/regtest-ec : missing required feature : libvori 116s Skipping QS/regtest-gpw-1 : missing required feature : libvori 116s Skipping SIRIUS/regtest-1 : missing required feature : sirius 116s Skipping QS/regtest-mp2-grad-1 : missing required feature : libvori 117s Skipping QS/regtest-gapw : missing required feature : libvori 117s Skipping QS/regtest-pao-5 : missing required feature : libtorch 117s Skipping QS/regtest-mp2-block : missing required feature : mpiranks%2==0 117s Skipping Fist/regtest-nequip : missing required feature : libtorch 118s Skipping QS/regtest-ecp-2 : missing required feature : libgrpp 118s Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks%2==0 118s Skipping QS/regtest-pexsi : missing required feature : pexsi 118s Skipping QS/regtest-cdft-3 : missing required feature : mpiranks%2==0 118s Skipping Fist/regtest-allegro : missing required feature : libtorch 118s Skipping QS/regtest-dft-vdw-corr-4 : missing required feature : libdftd4 118s Skipping QS/regtest-ecp : missing required feature : libgrpp 118s Skipping QS/regtest-as-3 : missing required feature : mpiranks%2==0 119s Skipping QS/regtest-smeagol-2 : missing required feature : libsmeagol 119s Skipping LIBTEST/libbqb : missing required feature : libbqb 119s Skipping TMC/regtest : missing required feature : mpiranks>1 119s Skipping LIBTEST/libvori : missing required feature : libvori 120s Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 120s Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 120s Skipping Fist/regtest-deepmd : missing required feature : deepmd 121s Skipping Fist/regtest-plumed2 : missing required feature : plumed2 121s Skipping Fist/regtest-quip : missing required feature : quip 121s Skipping QS/regtest-eht-guess : missing required feature : libdftd4 121s Skipping QS/regtest-trexio : missing required feature : trexio 121s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt-force-2 (1 of 47) 176s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt-force-2 176s h2o_f11.inp -17.23440655157917 RUNTIME FAIL 176s h2o_f12.inp -17.24573437816509 RUNTIME FAIL 176s h2o_f13.inp -17.23452935546843 RUNTIME FAIL 176s h2o_f14.inp -17.23440655155850 RUNTIME FAIL 176s h2o_f15.inp -17.23102902574072 RUNTIME FAIL 176s h2o_f16.inp -17.23102902574072 RUNTIME FAIL 176s h2o_f17.inp -17.23102902574072 RUNTIME FAIL 176s h2o_f18.inp RUNTIME FAIL 176s h2o_f19.inp -17.23102902573194 RUNTIME FAIL 176s h2o_f20.inp -17.23232840030506 RUNTIME FAIL 176s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt-force-2 (1 of 47) done in 57.00 sec 176s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/LIBTEST (2 of 47) 259s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/LIBTEST 259s test_01.inp - OK ( 8.19 sec) 259s test_02.inp - OK ( 2.63 sec) 259s test_pw.inp - OK ( 0.41 sec) 259s test_pw_02.inp - OK ( 0.01 sec) 259s test_pw_03.inp - OK ( 0.01 sec) 259s test_pw_04.inp - OK ( 5.71 sec) 259s test_pw_05.inp - OK ( 0.01 sec) 259s test_cp_fm_gemm_01.inp - OK ( 2.21 sec) 259s test_cp_fm_gemm_02.inp - OK ( 1.16 sec) 259s eig.inp - OK ( 0.17 sec) 259s dbcsr_mm_blas.inp - OK ( 0.35 sec) 259s dbcsr_multistack.inp - OK ( 0.32 sec) 259s dbcsr_types.inp - OK ( 0.20 sec) 259s dbcsr_blocks_01.inp 20978908949.261906 OK ( 2.26 sec) 259s dbcsr_blocks_02.inp 21229174127.238159 OK ( 1.12 sec) 259s dbcsr_blocks_03.inp 21561533688.640675 OK ( 1.16 sec) 259s dbcsr_blocks_04.inp 21304439095.777740 OK ( 1.08 sec) 259s dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.81 sec) 259s dbcsr_blocks_06.inp 165599.60719889530 OK ( 0.02 sec) 259s dbcsr_types_01.inp 215164151.09111804 OK ( 0.41 sec) 259s dbcsr_types_02.inp 215164151.09111804 OK ( 0.42 sec) 259s dbcsr_types_03.inp 215164151.09111804 OK ( 0.14 sec) 259s dbcsr_types_04.inp 215164151.09111804 OK ( 0.07 sec) 259s dbcsr_types_05.inp 215164151.09111804 OK ( 0.20 sec) 259s dbcsr_io_1.inp - OK ( 0.05 sec) 259s dbcsr_order_N.inp 1910924.8949438259 OK ( 3.34 sec) 259s dbm_blocks_01.inp 20978908949.261597 OK ( 1.20 sec) 259s dbm_blocks_02.inp 21229174127.238667 OK ( 1.23 sec) 259s dbm_blocks_03.inp 21561533688.640690 OK ( 0.93 sec) 259s dbm_blocks_04.inp 21304439095.777515 OK ( 1.19 sec) 259s dbm_blocks_05.inp 21455488291.450775 OK ( 1.09 sec) 259s dbm_blocks_06.inp 165599.60719889478 OK ( 0.12 sec) 259s dbm_order_N.inp 1910924.8949438122 OK ( 1.33 sec) 259s test_eri_mme_accuracy.inp - OK ( 2.95 sec) 259s test_eri_mme_accuracy_longrange.inp - OK ( 3.06 sec) 259s test_eri_mme_accuracy_yukawa.inp - OK ( 3.27 sec) 259s test_eri_mme_performance.inp - OK ( 4.36 sec) 259s test_minimax.inp - OK ( 0.50 sec) 259s test_shg_integrals_01.inp - OK ( 5.24 sec) 259s test_shg_integrals_02.inp - OK ( 1.80 sec) 259s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/LIBTEST (2 of 47) done in 84.00 sec 259s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-libxc (3 of 47) 305s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-libxc 305s H2O-hybrid-b3lyp_libxc_uks.inp RUNTIME FAIL 305s H2O_pbe_libxc_tddfpt-s.inp RUNTIME FAIL 305s H2O_lda_libxc_tddfpt-s.inp RUNTIME FAIL 305s H2O_pbe_libxc_tddfpt-t_uks.inp RUNTIME FAIL 305s H2O-hybrid-b3lyp_libxc.inp RUNTIME FAIL 305s H2O-hybrid-wb97mv-libxc.inp RUNTIME FAIL 305s H2O-hybrid-cam-lda0.inp RUNTIME FAIL 305s H2O_lda_libxc_tddfpt-t_uks.inp RUNTIME FAIL 305s H2O-tpssx_libxc.inp RUNTIME FAIL 305s diamond_br89_libxc_uks.inp RUNTIME FAIL 305s diamond_br89_libxc.inp RUNTIME FAIL 305s H2O-tpss_lsd.inp RUNTIME FAIL 305s H2O-hybrid-wb97x2lp-libxc.inp RUNTIME FAIL 305s H2O-hybrid-wb97x2tqz-libxc.inp RUNTIME FAIL 305s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-libxc (3 of 47) done in 46.00 sec 305s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hfx-periodic (4 of 47) 351s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hfx-periodic 351s H2O-trunc-2.inp RUNTIME FAIL 351s H2O-trunc-auto.inp RUNTIME FAIL 351s H2O-coul-0.inp RUNTIME FAIL 351s H2O-trunc-auto-md.inp -0.752385976536E+02 OK ( 5.95 sec) 351s CH3-trunc-auto.inp -39.13005530688500 OK ( 4.95 sec) 351s CH3-trunc-1.inp RUNTIME FAIL 351s CH3-trunc-auto-md.inp -0.387264301999E+02 OK ( 11.53 sec) 351s CH3-coul-0.inp RUNTIME FAIL 351s h2o-respa.inp RUNTIME FAIL 351s h2o-respa_restart.inp RUNTIME FAIL 351s H2O-id-auto.inp RUNTIME FAIL 351s graphene_periodic_XY.inp RUNTIME FAIL 351s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hfx-periodic (4 of 47) done in 47.00 sec 351s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/ATOM/regtest-2 (5 of 47) 399s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/ATOM/regtest-2 399s H.inp -0.499999999830 OK ( 0.17 sec) 399s He_1.inp -1.399307796698 OK ( 0.03 sec) 399s He_2.inp -1.336212351224 OK ( 0.01 sec) 399s He_3.inp -1.416270865184 OK ( 0.01 sec) 399s He_5.inp -1.408879880907 OK ( 0.05 sec) 399s F_1.inp -24.171954774816 OK ( 0.06 sec) 399s F_2.inp -24.171954774816 OK ( 0.19 sec) 399s F_3.inp -24.171954774816 OK ( 0.06 sec) 399s F_4.inp -23.517790822115 OK ( 0.07 sec) 399s F_5.inp -23.437623684262 OK ( 0.02 sec) 399s U.inp -25598.253318868799 OK ( 5.92 sec) 399s Ru.inp -15.9518066199 OK ( 3.62 sec) 399s Ru_basis.inp -15.951806619855 OK ( 0.03 sec) 399s Ru_conf.inp -15.9897774741 OK ( 7.15 sec) 399s atom_1.inp -0.462506882641 OK ( 0.04 sec) 399s atom_2.inp -0.356859139125 OK ( 0.03 sec) 399s atom_3.inp -0.462506882641 OK ( 0.64 sec) 399s atom_4.inp -0.146531730136 OK ( 0.03 sec) 399s atom_5.inp -0.462506882641 OK ( 0.31 sec) 399s atom_c1.inp -0.460470116001 OK ( 0.01 sec) 399s atom_c2.inp -0.348633649362 OK ( 0.01 sec) 399s atom_c3.inp -0.460470116001 OK ( 0.01 sec) 399s atom_c4.inp -0.038182392054 OK ( 0.06 sec) 399s atom_c5.inp -0.460470116001 OK ( 0.01 sec) 399s slater_0.inp -2.847630187388 OK ( 0.00 sec) 399s slater_1.inp -526.292493965898 OK ( 0.01 sec) 399s slater_2.inp -24.243036046111 OK ( 0.43 sec) 399s slater_3.inp -2.838751324071 OK ( 0.06 sec) 399s slater_4.inp 8.063992740899 OK ( 0.01 sec) 399s slater_5.inp 109583.1142107928 OK ( 0.05 sec) 399s slater_6.inp 3762956.0612311740 OK ( 0.24 sec) 399s slater_7.inp -2.8616551305 OK ( 1.69 sec) 399s slater_8.inp -0.1875976021 OK ( 0.06 sec) 399s slater_9.inp -525.7615443522 OK ( 0.27 sec) 399s slater_10.inp -2.841058209720 OK ( 0.01 sec) 399s Hg.inp -19601.624766751069 OK ( 5.37 sec) 399s C.inp -37.799871796427 OK ( 0.50 sec) 399s C_ADMM.inp -37.758721798836 OK ( 0.32 sec) 399s C_tpss.inp -37.801438870459 OK ( 0.60 sec) 399s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/ATOM/regtest-2 (5 of 47) done in 50.00 sec 399s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ri-rpa (6 of 47) 422s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ri-rpa 422s RI_RPA_H2O.inp RUNTIME FAIL 422s RI_RPA_H2O_overlap_metric.inp RUNTIME FAIL 422s RI_RPA_CH3.inp RUNTIME FAIL 422s RI_RPA_H2O_SYRK.inp RUNTIME FAIL 422s RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 4.82 sec) 422s RI_RPA_H2O_minimax.inp RUNTIME FAIL 422s RI_RPA_H2O_PBE0.inp RUNTIME FAIL 422s RI_RPA_H2O_PBE0_ADMM1.inp RUNTIME FAIL 422s RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL 422s RI_RPA_H2O_svd.inp RUNTIME FAIL 422s RI_RPA_H2O_overlap_metric_svd.inp RUNTIME FAIL 422s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ri-rpa (6 of 47) done in 24.00 sec 422s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/MC/regtest (7 of 47) 465s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/MC/regtest 465s MC_QS.inp RUNTIME FAIL 465s MC_QS_restart.inp RUNTIME FAIL 465s GEMC_NpT_box1.inp 0.49826574 OK ( 1.52 sec) 465s GEMC_NVT_box1.inp 0.49803069 OK ( 1.07 sec) 465s GEMC_swap_box1.inp 0.55872200 OK ( 3.85 sec) 465s canonical.inp 0.55333815 OK ( 0.41 sec) 465s canonical_bias.inp 0.38566238 OK ( 1.38 sec) 465s virial.inp -.723498E+03 OK ( 1.20 sec) 465s hmc.inp -2.49775342 OK ( 25.59 sec) 465s MC_QS_cluster.inp RUNTIME FAIL 465s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/MC/regtest (7 of 47) done in 43.00 sec 465s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-lvlshift (8 of 47) 480s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-lvlshift 480s c2h2-gpw-inverse.inp RUNTIME FAIL 480s c2h2-gpw-inverse.inp RUNTIME FAIL 480s c2h2-gpw-off.inp RUNTIME FAIL 480s c2h2-gpw-off.inp RUNTIME FAIL 480s c2h2-gpw-reduce.inp RUNTIME FAIL 480s c2h2-gpw-reduce.inp RUNTIME FAIL 480s c2h2-gpw-restore.inp RUNTIME FAIL 480s c2h2-gpw-restore.inp RUNTIME FAIL 480s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-lvlshift (8 of 47) done in 17.00 sec 480s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/DFTB/regtest-nonscc (9 of 47) 503s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/DFTB/regtest-nonscc 503s ch2o-1.inp -5.82072731467941 OK ( 0.09 sec) 503s ch2o-2.inp -5.82159061359820 OK ( 0.11 sec) 503s ch2o-3.inp -5.81373413468793 OK ( 0.18 sec) 503s ch2o-r.inp -5.81373413468793 OK ( 0.05 sec) 503s h2-1.inp -0.70875565358819 OK ( 0.10 sec) 503s h2-2.inp -0.70875565358819 OK ( 0.02 sec) 503s h2-3.inp -0.70875565358819 OK ( 0.01 sec) 503s h2-4.inp -0.71042952969308 OK ( 0.36 sec) 503s h2o-32_1.inp RUNTIME FAIL 503s h2o-32_2.inp RUNTIME FAIL 503s h2o-32_3.inp RUNTIME FAIL 503s h2o-32_4.inp RUNTIME FAIL 503s MoS.inp -2.99616182900092 OK ( 0.42 sec) 503s n2.inp -4.86560729574766 OK ( 0.06 sec) 503s s2.inp -4.83731808711857 OK ( 0.15 sec) 503s ch2o_atprop.inp -5.81281420275335 OK ( 0.04 sec) 503s MoS_atprop.inp -2.99616182900092 OK ( 0.42 sec) 503s h2o-32_atprop.inp RUNTIME FAIL 503s co2_1.inp -8.55586246566686 OK ( 0.09 sec) 503s co2_2.inp -8.55586246566686 OK ( 0.02 sec) 503s co2_3.inp -8.55586246566686 OK ( 0.02 sec) 503s si_kp1.inp -10.06358203475393 OK ( 1.60 sec) 503s si_kp2.inp - OK ( 7.14 sec) 503s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/DFTB/regtest-nonscc (9 of 47) done in 24.00 sec 503s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt (10 of 47) 564s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt 564s H2O_tddfpt-s-1.inp RUNTIME FAIL 564s H2O_tddfpt-t-1.inp RUNTIME FAIL 564s NO_tddfpt-s-1.inp 0.319837E+00 OK ( 9.39 sec) 564s NO_tddfpt-t-1.inp 0.324319E+00 OK ( 10.73 sec) 564s H2O_tddfpt-s-2.inp RUNTIME FAIL 564s H2O_tddfpt-t-2.inp RUNTIME FAIL 564s NO_tddfpt-t-2.inp 0.340342E+00 OK ( 13.23 sec) 564s H2O_tddfpt-s-3.inp RUNTIME FAIL 564s H2O_tddfpt-t-3.inp RUNTIME FAIL 564s NO_tddfpt-s-3.inp 0.326331E+00 OK ( 8.84 sec) 564s NO_tddfpt-t-3.inp 0.340342E+00 OK ( 11.15 sec) 564s H2O_tddfpt_NTO.inp RUNTIME FAIL 564s H2O_tddfpt_NTO_slist.inp RUNTIME FAIL 564s H2O_tddfpt_NTO_restart.inp RUNTIME FAIL 564s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt (10 of 47) done in 62.00 sec 564s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt-lri (11 of 47) 615s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt-lri 615s h2o_lri01_only_es.inp RUNTIME FAIL 615s h2o_lri02_es_and_gs.inp RUNTIME FAIL 615s h2o_hfxlr.inp RUNTIME FAIL 615s h2o_t01.inp RUNTIME FAIL 615s h2o_t02.inp RUNTIME FAIL 615s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-tddfpt-lri (11 of 47) done in 52.00 sec 615s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/DFTB/regtest (12 of 47) 644s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/DFTB/regtest 644s wdim_scc.inp -4.071762227106624 OK ( 0.42 sec) 644s wdim_nonscc.inp -4.103196491657346 OK ( 0.10 sec) 644s wdimmc_scc.inp -4.073207386660246 OK ( 0.09 sec) 644s wdimmc_nonscc.inp -4.104297786205958 OK ( 0.23 sec) 644s epc_1.inp -4.071784048619485 OK ( 0.09 sec) 644s epc_2.inp -4.071742011375122 OK ( 0.04 sec) 644s epc_3.inp -4.103221098162718 OK ( 0.06 sec) 644s epc_4.inp -4.071792193944628 OK ( 0.09 sec) 644s fdeb_1.inp - OK ( 1.82 sec) 644s fdeb_2.inp - OK ( 2.12 sec) 644s fdeb_3.inp - OK ( 0.80 sec) 644s fdeb_4.inp - OK ( 4.12 sec) 644s fdeb_5.inp - OK ( 1.20 sec) 644s fdeb_6.inp - OK ( 4.62 sec) 644s fdeb_7.inp - OK ( 6.02 sec) 644s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/DFTB/regtest (12 of 47) done in 30.00 sec 644s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ri-mp2 (13 of 47) 655s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ri-mp2 655s RI_MP2_H2O.inp RUNTIME FAIL 655s RI_MP2_H2O_MME.inp RUNTIME FAIL 655s RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL 655s RI_MP2_CH3.inp RUNTIME FAIL 655s RI_MP2_CH3_single_group.inp RUNTIME FAIL 655s RI_MP2_CH3_auto.inp RUNTIME FAIL 655s RI_MP2_H2O_svd.inp RUNTIME FAIL 655s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ri-mp2 (13 of 47) done in 11.00 sec 655s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hirshfeld (14 of 47) 665s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hirshfeld 665s htest_1.inp RUNTIME FAIL 665s htest_2.inp RUNTIME FAIL 665s htest_3.inp RUNTIME FAIL 665s htest_4.inp RUNTIME FAIL 665s htest_5.inp RUNTIME FAIL 665s htest_6.inp RUNTIME FAIL 665s htest_7.inp RUNTIME FAIL 665s htest_8.inp RUNTIME FAIL 665s htest_9.inp RUNTIME FAIL 665s hlsd_1.inp RUNTIME FAIL 665s hlsd_2.inp RUNTIME FAIL 665s hlsd_3.inp RUNTIME FAIL 665s hlsd_4.inp RUNTIME FAIL 665s hlsd_5.inp RUNTIME FAIL 665s hlsd_6.inp RUNTIME FAIL 665s hlsd_7.inp RUNTIME FAIL 665s hlsd_8.inp RUNTIME FAIL 665s hlsd_9.inp RUNTIME FAIL 665s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hirshfeld (14 of 47) done in 12.00 sec 666s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-gpw-2-1 (15 of 47) 724s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-gpw-2-1 724s H2-vib.inp 3855.524137 OK ( 10.94 sec) 724s H2-vib_tc.inp -5.75148845 OK ( 10.47 sec) 724s N2_raman.inp 2662.743559 OK ( 29.80 sec) 724s H2O-2.inp RUNTIME FAIL 724s H2O-3.inp RUNTIME FAIL 724s H2O-4.inp RUNTIME FAIL 724s ZrO.inp RUNTIME FAIL 724s Ar-12.inp -21.04251999575907 OK ( 1.47 sec) 724s Ar-13.inp -21.12624107439710 OK ( 1.59 sec) 724s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-gpw-2-1 (15 of 47) done in 60.00 sec 724s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-2-erf (16 of 47) 752s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-2-erf 752s H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.13 sec) 752s H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.75 sec) 752s H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.15 sec) 752s H2O-qmmm-gauss-14-geep-5.inp -12.92642686633917 OK ( 0.43 sec) 752s H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.13 sec) 752s H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.43 sec) 752s H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.17 sec) 752s H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.44 sec) 752s H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.71 sec) 752s H2O-qmmm-gauss-14-geep-11.inp -12.91297474165067 OK ( 0.42 sec) 752s H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.57 sec) 752s H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.57 sec) 752s H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.72 sec) 752s H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 3.06 sec) 752s H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 2.92 sec) 752s H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 2.37 sec) 752s H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 4.31 sec) 752s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-2-erf (16 of 47) done in 29.00 sec 752s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-dm-ls-scf-4 (17 of 47) 784s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-dm-ls-scf-4 784s H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 1.71 sec) 784s H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 1.25 sec) 784s H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 1.58 sec) 784s H2O-dft-ls-PROOT4.inp -17.031737702677940 OK ( 1.41 sec) 784s H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 2.11 sec) 784s H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 1.24 sec) 784s H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 1.31 sec) 784s H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156239 OK ( 1.17 sec) 784s H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156164 OK ( 1.12 sec) 784s H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162680 OK ( 1.07 sec) 784s H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912363 OK ( 1.07 sec) 784s H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912359 OK ( 1.13 sec) 784s H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.68 sec) 784s H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156239 OK ( 2.63 sec) 784s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 1.41 sec) 784s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.81 sec) 784s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-dm-ls-scf-4 (17 of 47) done in 33.00 sec 784s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ps-implicit-2-3 (18 of 47) 852s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ps-implicit-2-3 852s H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 43.04 sec) 852s H2O_mixed_periodic_cylindrical.inp -17.32193400041636 OK ( 23.46 sec) 852s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ps-implicit-2-3 (18 of 47) done in 69.00 sec 852s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-polar (19 of 47) 889s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-polar 889s h2o_LRraman.inp 0.006179870499 OK ( 1.31 sec) 889s h2o_LRraman_loc.inp 0.009267643345 OK ( 18.91 sec) 889s h2o_LRraman_noort.inp 0.020215112241 OK ( 4.51 sec) 889s H2O_md_polar.inp RUNTIME FAIL 889s xTB_LRraman.inp 0.807352993847 OK ( 0.56 sec) 889s xTB_LRraman_loc.inp 0.807352993847 OK ( 0.14 sec) 889s h2o_LRraman_LRI.inp 0.004283558710 OK ( 8.36 sec) 889s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-polar (19 of 47) done in 38.00 sec 889s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hfx-stress (20 of 47) 949s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hfx-stress 949s ch3-admm.inp -7.17220679389E+04 OK ( 26.01 sec) 949s ch3.inp 2.83902802123E+05 OK ( 10.27 sec) 949s ch4-admm.inp -7.10696447755E+04 OK ( 16.25 sec) 949s h2o.inp 1.26297506209E+05 OK ( 5.29 sec) 949s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hfx-stress (20 of 47) done in 61.00 sec 949s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-gapw (21 of 47) 991s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-gapw 991s C11H24-qmmmgapwall-gauss-0.inp RUNTIME FAIL 991s C11H24-qmmmgapw-gauss-0.inp RUNTIME FAIL 991s H2O-qmmm-gapw-fdbg.inp -15.85173442489610 OK ( 30.66 sec) 991s H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 8.29 sec) 991s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-gapw (21 of 47) done in 43.00 sec 991s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/SE/regtest_2 (22 of 47) 1006s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/SE/regtest_2 1006s nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 1.70 sec) 1006s nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 2.01 sec) 1006s water_colv_excl_mm.inp -0.128071776255E+02 OK ( 1.57 sec) 1006s water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.73 sec) 1006s water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.60 sec) 1006s water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 1.09 sec) 1006s water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.27 sec) 1006s water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 1.37 sec) 1006s Si_tersoff_qmmm.inp RUNTIME FAIL 1006s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/SE/regtest_2 (22 of 47) done in 15.00 sec 1006s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/Fist/regtest-11 (23 of 47) 1018s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/Fist/regtest-11 1018s H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.37 sec) 1018s H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.25 sec) 1018s H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.33 sec) 1018s H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.74 sec) 1018s H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.57 sec) 1018s H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.28 sec) 1018s H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.64 sec) 1018s H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.61 sec) 1018s H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.28 sec) 1018s H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.22 sec) 1018s H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.33 sec) 1018s H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.22 sec) 1018s H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.19 sec) 1018s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/Fist/regtest-11 (23 of 47) done in 13.00 sec 1018s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ot-refine-3 (24 of 47) 1028s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ot-refine-3 1028s h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.95 sec) 1028s h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.92 sec) 1028s o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232900 OK ( 1.57 sec) 1028s o2_ot_poly_on_the_fly_l1.inp -31.70815200232904 OK ( 0.99 sec) 1028s h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.49 sec) 1028s h2o_ot_refine_4.inp RUNTIME FAIL 1028s o2_ot_refine_3.inp -31.60858514413052 OK ( 0.30 sec) 1028s o2_ot_refine_4.inp RUNTIME FAIL 1028s h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.09 sec) 1028s h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.35 sec) 1028s h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.13 sec) 1028s h2o_ot_precond_4.inp -15.85782186391535 OK ( 0.08 sec) 1028s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-ot-refine-3 (24 of 47) done in 11.00 sec 1028s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/FARMING/regtest-1 (25 of 47) 1044s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/FARMING/regtest-1 1044s farming-1.inp - OK ( 1.09 sec) 1044s farming-2.inp - OK ( 1.61 sec) 1044s farming-3.inp - OK ( 1.67 sec) 1044s farming-4.inp - OK ( 1.20 sec) 1044s farming-5.inp - OK ( 1.43 sec) 1044s farming-6.inp - OK ( 0.71 sec) 1044s farming-7.inp - OK ( 1.05 sec) 1044s farming-8.inp - OK ( 1.35 sec) 1044s farming-9.inp - OK ( 0.17 sec) 1044s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/FARMING/regtest-1 (25 of 47) done in 17.00 sec 1044s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-md-lgvregion (26 of 47) 1056s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-md-lgvregion 1056s langevin_regions-1.inp RUNTIME FAIL 1056s langevin_regions-2.inp RUNTIME FAIL 1056s langevin_regions-3.inp RUNTIME FAIL 1056s langevin_regions-4.inp RUNTIME FAIL 1056s langevin_regions-5.inp -34.36743843099326 OK ( 2.27 sec) 1056s langevin_regions-6.inp -34.36335813030995 OK ( 2.48 sec) 1056s langevin_regions-7.inp -34.37404120268137 OK ( 2.56 sec) 1056s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-md-lgvregion (26 of 47) done in 12.00 sec 1056s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-4 (27 of 47) 1074s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-4 1074s crys_per_qmmm.inp -0.08375440741138 OK ( 3.17 sec) 1074s crys_per_qmmm_anal.inp -0.03306937253934 OK ( 2.52 sec) 1074s crys_per_qmmm_spln.inp -0.03306936689224 OK ( 2.44 sec) 1074s crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.43 sec) 1074s acn-qmmm-re.inp RUNTIME FAIL 1074s acn-conn-1.inp RUNTIME FAIL 1074s wat_nacl.inp -16.691503876246998 OK ( 3.87 sec) 1074s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-4 (27 of 47) done in 20.00 sec 1074s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-all-electron (28 of 47) 1079s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-all-electron 1079s H2O-xrd.inp RUNTIME FAIL 1079s H2O-rhotot-cube.inp RUNTIME FAIL 1079s NO2-rhotot-cube.inp RUNTIME FAIL 1079s H2O-rho_hard_approx-cube.inp RUNTIME FAIL 1079s NO2-rho_hard_approx-cube.inp RUNTIME FAIL 1079s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-all-electron (28 of 47) done in 5.00 sec 1079s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-gapw-2 (29 of 47) 1086s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-gapw-2 1086s Li-ROKS.inp -7.33891040994162 OK ( 1.04 sec) 1086s NO2-ROKS.inp RUNTIME FAIL 1086s C-levelshift.inp -37.44694658478328 OK ( 1.59 sec) 1086s H2-pbe-restart-run.inp RUNTIME FAIL 1086s H2-pbe-restart-rerun.inp RUNTIME FAIL 1086s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-gapw-2 (29 of 47) done in 8.00 sec 1086s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-mp2-1 (30 of 47) 1094s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-mp2-1 1094s H2O-01.inp RUNTIME FAIL 1094s Li.inp RUNTIME FAIL 1094s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-mp2-1 (30 of 47) done in 9.00 sec 1094s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hybrid-1 (31 of 47) 1103s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hybrid-1 1103s H2O-hybrid-bhandh.inp RUNTIME FAIL 1103s H2O-hybrid-bhandhlyp.inp RUNTIME FAIL 1103s H2O-hybrid-pbe0.inp RUNTIME FAIL 1103s H2O-hybrid-b3lyp.inp RUNTIME FAIL 1103s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-hybrid-1 (31 of 47) done in 10.00 sec 1103s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-optbas (32 of 47) 1112s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-optbas 1112s H2O-ref.inp -17.02896604845326 OK ( 1.48 sec) 1112s H2-ref.inp -1.11824989194243 OK ( 0.89 sec) 1112s opt-1.inp RUNTIME FAIL 1112s opt-2.inp RUNTIME FAIL 1112s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-optbas (32 of 47) done in 9.00 sec 1112s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-almo-eda (33 of 47) 1113s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-almo-eda 1113s almo-eda-x.inp RUNTIME FAIL 1113s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-almo-eda (33 of 47) done in 2.00 sec 1113s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-cdft-3-1 (34 of 47) 1127s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-cdft-3-1 1127s HeH-noconstraint.inp -3.01067446615065 OK ( 2.46 sec) 1127s HeH-cdft-state-1.inp 0.048406444539 OK ( 2.92 sec) 1127s HeH-cdft-state-2-reversed.inp -1.819391902439 OK ( 5.00 sec) 1127s HeH-mixed-cdft-reversed-1.inp 616.641603576155 OK ( 1.15 sec) 1127s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-cdft-3-1 (34 of 47) done in 15.00 sec 1127s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-pao-3 (35 of 47) 1136s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-pao-3 1136s He_ref.inp -2.889334869153457 OK ( 1.25 sec) 1136s He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.74 sec) 1136s He_pao_initguess_fock.inp -2.888972913350901 OK ( 1.58 sec) 1136s He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.43 sec) 1136s He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.88 sec) 1136s He_pao_initguess_equi.inp -2.888972913384499 OK ( 1.05 sec) 1136s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-pao-3 (35 of 47) done in 10.00 sec 1136s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-double-hybrid-2 (36 of 47) 1142s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-double-hybrid-2 1142s H2O_B2GPPLYP.inp RUNTIME FAIL 1142s H2O_DSD-BLYP.inp RUNTIME FAIL 1142s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-double-hybrid-2 (36 of 47) done in 6.00 sec 1142s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-sccs-2 (37 of 47) 1157s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-sccs-2 1157s H2O_sccs_otdiis_cd5.inp -17.22654049702943 OK ( 14.13 sec) 1157s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-sccs-2 (37 of 47) done in 16.00 sec 1157s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-properties/resp (38 of 47) 1163s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-properties/resp 1163s CH3OH_nonperiodic.inp RUNTIME FAIL 1163s CH3OH_periodic.inp RUNTIME FAIL 1163s graphite.inp RUNTIME FAIL 1163s CH3OH_periodic_repeat.inp RUNTIME FAIL 1163s graphite_REPEAT.inp RUNTIME FAIL 1163s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-properties/resp (38 of 47) done in 6.00 sec 1163s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/NEB/regtest-1 (39 of 47) 1176s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/NEB/regtest-1 1176s 2gly_B-NEB.inp -0.25722568774979 OK ( 2.74 sec) 1176s 2gly_CI-NEB.inp -0.18925537289869 OK ( 3.08 sec) 1176s 2gly_EB-NEB.inp 49.32408422891248 OK ( 2.01 sec) 1176s 2gly_IT-NEB.inp 0.38518828458693 OK ( 1.44 sec) 1176s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/NEB/regtest-1 (39 of 47) done in 13.00 sec 1176s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/SE/regtest-3-1 (40 of 47) 1177s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/SE/regtest-3-1 1177s H2O-MNDO-2.inp -351.42145109555833 OK ( 0.15 sec) 1177s H-0.inp -0.319258384771667 OK ( 0.03 sec) 1177s H2-0.inp -0.993280881213762 OK ( 0.07 sec) 1177s H2.inp -0.037305167769230 OK ( 0.06 sec) 1177s H2O-MNDO.inp -12.913048351744976 OK ( 0.61 sec) 1177s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/SE/regtest-3-1 (40 of 47) done in 4.00 sec 1178s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/optimize_input/regtest-1 (41 of 47) 1181s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/optimize_input/regtest-1 1181s argon-ref.inp - OK ( 0.07 sec) 1181s driver.inp 0.1072347063760515E+03 OK ( 0.71 sec) 1181s driver-restart.inp 0.1076965059321603E+03 OK ( 0.78 sec) 1181s driver-stride.inp 0.1072343388958498E+03 OK ( 0.12 sec) 1181s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/optimize_input/regtest-1 (41 of 47) done in 5.00 sec 1181s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/SWARM/regtest-glbopt-1 (42 of 47) 1183s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/SWARM/regtest-glbopt-1 1183s LJ10_minhop_1.inp RUNTIME FAIL 1183s LJ10_minhop_2.inp RUNTIME FAIL 1183s LJ10_mincrawl_1.inp RUNTIME FAIL 1183s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/SWARM/regtest-glbopt-1 (42 of 47) done in 3.00 sec 1183s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-linearscaling (43 of 47) 1187s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-linearscaling 1187s test-shrt.inp - OK ( 1.73 sec) 1187s w3-filter.inp RUNTIME FAIL 1187s w3-filter-2.inp -78.30555080313516 OK ( 0.35 sec) 1187s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-linearscaling (43 of 47) done in 5.00 sec 1188s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/FE/regtest-2 (44 of 47) 1196s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/FE/regtest-2 1196s Solv_alch_chng.inp -0.732003926645E+01 OK ( 7.70 sec) 1196s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/FE/regtest-2 (44 of 47) done in 9.00 sec 1196s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-lrigpw (45 of 47) 1197s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-lrigpw 1197s C11H24-qmmm-gauss-0-lrigpw.inp RUNTIME FAIL 1197s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QMMM/QS/regtest-lrigpw (45 of 47) done in 2.00 sec 1197s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-fftw (46 of 47) 1201s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-fftw 1201s H2-big-1.inp -28.149134408985866 OK ( 2.99 sec) 1201s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-fftw (46 of 47) done in 5.00 sec 1201s Starting regression tests in /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-elpa (47 of 47) 1202s >>> /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-elpa 1202s H2O-6.inp RUNTIME FAIL 1202s <<< /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/tests/QS/regtest-elpa (47 of 47) done in 1.00 sec 1202s -------------------------------------------------------------------------- 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f11.inp.out 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.5 0.44844774 -16.5257158330 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.2 0.14797270 -17.1523388817 -6.27E-01 1203s 3 OT DIIS 0.80E-01 0.2 0.09477568 -17.2016984400 -4.94E-02 1203s 4 OT DIIS 0.80E-01 0.2 0.05819820 -17.2225725986 -2.09E-02 1203s 5 OT DIIS 0.80E-01 0.2 0.03844052 -17.2310691450 -8.50E-03 1203s 6 OT DIIS 0.80E-01 0.2 0.01092537 -17.2337833043 -2.71E-03 1203s 7 OT DIIS 0.80E-01 0.1 0.00432619 -17.2342985488 -5.15E-04 1203s 8 OT DIIS 0.80E-01 0.2 0.00218457 -17.2343908543 -9.23E-05 1203s 9 OT DIIS 0.80E-01 0.2 0.00050209 -17.2344047237 -1.39E-05 1203s 10 OT DIIS 0.80E-01 0.1 0.00018601 -17.2344062874 -1.56E-06 1203s 11 OT DIIS 0.80E-01 0.2 0.00007351 -17.2344065095 -2.22E-07 1203s 12 OT DIIS 0.80E-01 0.1 0.00004439 -17.2344065422 -3.28E-08 1203s 13 OT DIIS 0.80E-01 0.4 0.00003852 -17.2344065465 -4.32E-09 1203s 14 OT DIIS 0.80E-01 0.1 0.00000942 -17.2344065509 -4.40E-09 1203s 15 OT DIIS 0.80E-01 0.1 0.00000353 -17.2344065515 -5.43E-10 1203s 16 OT DIIS 0.80E-01 0.3 0.00000195 -17.2344065516 -6.55E-11 1203s 17 OT DIIS 0.80E-01 0.2 0.00000102 -17.2344065516 -2.30E-11 1203s 18 OT DIIS 0.80E-01 0.1 0.00000034 -17.2344065516 -4.30E-12 1203s 1203s *** SCF run converged in 18 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988192 0.0000011808 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012227 1203s Total charge density g-space grids: 0.0000012227 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.09760359581936 1203s Hartree energy: 17.77403728939018 1203s Exchange-correlation energy: -3.28083387085365 1203s Hartree-Fock Exchange energy: -0.99232311825544 1203s 1203s Total energy: -17.23440655157917 1203s 1203s outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -17.2344065516 1203s outer SCF loop converged in 1 iterations or 18 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PBE: 1203s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 1203s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[43249,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f12.inp.out 1203s stepsize : 0.08000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.6 0.44623310 -16.5374101355 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.2 0.14841447 -17.1627937426 -6.25E-01 1203s 3 OT DIIS 0.80E-01 0.7 0.09447380 -17.2122385784 -4.94E-02 1203s 4 OT DIIS 0.80E-01 0.7 0.05700136 -17.2341548763 -2.19E-02 1203s 5 OT DIIS 0.80E-01 0.5 0.03864084 -17.2422923944 -8.14E-03 1203s 6 OT DIIS 0.80E-01 0.4 0.01249418 -17.2450484462 -2.76E-03 1203s 7 OT DIIS 0.80E-01 0.1 0.00503020 -17.2456096155 -5.61E-04 1203s 8 OT DIIS 0.80E-01 0.2 0.00288858 -17.2457133645 -1.04E-04 1203s 9 OT DIIS 0.80E-01 0.3 0.00056567 -17.2457319262 -1.86E-05 1203s 10 OT DIIS 0.80E-01 0.6 0.00020396 -17.2457340522 -2.13E-06 1203s 11 OT DIIS 0.80E-01 0.1 0.00007535 -17.2457343339 -2.82E-07 1203s 12 OT DIIS 0.80E-01 0.2 0.00004158 -17.2457343689 -3.50E-08 1203s 13 OT DIIS 0.80E-01 0.1 0.00003720 -17.2457343738 -4.97E-09 1203s 14 OT DIIS 0.80E-01 0.1 0.00000938 -17.2457343776 -3.73E-09 1203s 15 OT DIIS 0.80E-01 0.1 0.00000349 -17.2457343781 -5.15E-10 1203s 16 OT DIIS 0.80E-01 0.2 0.00000188 -17.2457343781 -6.45E-11 1203s 17 OT DIIS 0.80E-01 0.1 0.00000105 -17.2457343782 -1.96E-11 1203s 18 OT DIIS 0.80E-01 0.2 0.00000032 -17.2457343782 -4.16E-12 1203s 1203s *** SCF run converged in 18 steps *** 1203s 1203s 1203s Electronic density on regular grids: -8.0000011725 -0.0000011725 1203s Core density on regular grids: 7.9999999578 -0.0000000422 1203s Total charge density on r-space grids: -0.0000012147 1203s Total charge density g-space grids: -0.0000012147 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.03968477590650 1203s Hartree energy: 17.80868816041122 1203s Exchange-correlation energy: -3.27181363387839 1203s Hartree-Fock Exchange energy: -0.98940323292480 1203s 1203s Total energy: -17.24573437816509 1203s 1203s outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -17.2457343782 1203s outer SCF loop converged in 1 iterations or 18 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PADE: 1203s FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) 1203s KERNEL| Spin symmetry of excitations Triplet 1203s TDDFPT| Number of states calculated 1 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[62881,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f13.inp.out 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.3 0.22425230 -16.5257306403 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.2 0.14535785 -16.9863841902 -4.61E-01 1203s 3 OT DIIS 0.80E-01 0.4 0.13061095 -17.1228148372 -1.36E-01 1203s 4 OT DIIS 0.80E-01 0.2 0.04794410 -17.1946678721 -7.19E-02 1203s 5 OT DIIS 0.80E-01 0.4 0.05583975 -17.2101040676 -1.54E-02 1203s 6 OT DIIS 0.80E-01 0.3 0.02091281 -17.2305778719 -2.05E-02 1203s 7 OT DIIS 0.80E-01 0.7 0.01761640 -17.2322781907 -1.70E-03 1203s 8 OT DIIS 0.80E-01 0.3 0.00325962 -17.2342986935 -2.02E-03 1203s 9 OT DIIS 0.80E-01 0.7 0.00164162 -17.2344658941 -1.67E-04 1203s 10 OT DIIS 0.80E-01 0.4 0.00082336 -17.2345135303 -4.76E-05 1203s 11 OT DIIS 0.80E-01 0.3 0.00035103 -17.2345265208 -1.30E-05 1203s 12 OT DIIS 0.80E-01 0.3 0.00018895 -17.2345284042 -1.88E-06 1203s 13 OT DIIS 0.80E-01 0.4 0.00010279 -17.2345290719 -6.68E-07 1203s 14 OT DIIS 0.80E-01 0.3 0.00003793 -17.2345293136 -2.42E-07 1203s 15 OT DIIS 0.80E-01 0.3 0.00002765 -17.2345293321 -1.85E-08 1203s 16 OT DIIS 0.80E-01 0.6 0.00001221 -17.2345293512 -1.91E-08 1203s 17 OT DIIS 0.80E-01 0.4 0.00000384 -17.2345293551 -3.85E-09 1203s 18 OT DIIS 0.80E-01 0.7 0.00000279 -17.2345293553 -2.00E-10 1203s 19 OT DIIS 0.80E-01 0.7 0.00000084 -17.2345293555 -2.07E-10 1203s 1203s *** SCF run converged in 19 steps *** 1203s 1203s 1203s Electronic density on regular grids: -8.0000000014 -0.0000000014 1203s Core density on regular grids: 8.0000000000 -0.0000000000 1203s Total charge density on r-space grids: -0.0000000014 1203s Total charge density g-space grids: -0.0000000014 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.09826668024311 1203s Hartree energy: 17.77332350772230 1203s Exchange-correlation energy: -3.28087789246720 1203s Hartree-Fock Exchange energy: -0.99235120328702 1203s 1203s Total energy: -17.23452935546843 1203s 1203s outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -17.2345293555 1203s outer SCF loop converged in 1 iterations or 19 steps 1203s 1203s 1203s Integrated absolute spin density : 0.0000000000 1203s Ideal and single determinant S**2 : 0.000000 0.000000 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 1203s KERNEL| Spin symmetry of excitations Unrestricted 1203s TDDFPT| Number of states calculated 5 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[171,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f14.inp.out 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.4 0.22422387 -16.5257158330 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.2 0.14533624 -16.9862969209 -4.61E-01 1203s 3 OT DIIS 0.80E-01 0.3 0.13083855 -17.1223895824 -1.36E-01 1203s 4 OT DIIS 0.80E-01 0.3 0.04801065 -17.1944950623 -7.21E-02 1203s 5 OT DIIS 0.80E-01 0.2 0.05591364 -17.2099083469 -1.54E-02 1203s 6 OT DIIS 0.80E-01 0.2 0.02097001 -17.2304378839 -2.05E-02 1203s 7 OT DIIS 0.80E-01 0.2 0.01761213 -17.2321539061 -1.72E-03 1203s 8 OT DIIS 0.80E-01 0.1 0.00325780 -17.2341750626 -2.02E-03 1203s 9 OT DIIS 0.80E-01 0.2 0.00164842 -17.2343424531 -1.67E-04 1203s 10 OT DIIS 0.80E-01 0.3 0.00082445 -17.2343905854 -4.81E-05 1203s 11 OT DIIS 0.80E-01 0.2 0.00035275 -17.2344036841 -1.31E-05 1203s 12 OT DIIS 0.80E-01 0.3 0.00018990 -17.2344055887 -1.90E-06 1203s 13 OT DIIS 0.80E-01 0.2 0.00010346 -17.2344062636 -6.75E-07 1203s 14 OT DIIS 0.80E-01 0.3 0.00003817 -17.2344065091 -2.45E-07 1203s 15 OT DIIS 0.80E-01 0.4 0.00002787 -17.2344065278 -1.87E-08 1203s 16 OT DIIS 0.80E-01 0.8 0.00001217 -17.2344065473 -1.96E-08 1203s 17 OT DIIS 0.80E-01 0.1 0.00000382 -17.2344065512 -3.83E-09 1203s 18 OT DIIS 0.80E-01 0.4 0.00000279 -17.2344065514 -1.96E-10 1203s 19 OT DIIS 0.80E-01 0.2 0.00000088 -17.2344065516 -2.05E-10 1203s 1203s *** SCF run converged in 19 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988192 0.0000011808 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012227 1203s Total charge density g-space grids: 0.0000012227 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.09760399202038 1203s Hartree energy: 17.77403664106241 1203s Exchange-correlation energy: -3.28083369819892 1203s Hartree-Fock Exchange energy: -0.99232303876275 1203s 1203s Total energy: -17.23440655155850 1203s 1203s outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -17.2344065516 1203s outer SCF loop converged in 1 iterations or 19 steps 1203s 1203s 1203s Integrated absolute spin density : 0.0000000000 1203s Ideal and single determinant S**2 : 0.000000 0.000000 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PBE: 1203s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 1203s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 1203s KERNEL| Spin symmetry of excitations Unrestricted 1203s TDDFPT| Number of states calculated 1 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[49413,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f15.inp.out 1203s Precond_solver : DEFAULT 1203s stepsize : 0.08000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.5 0.44846627 -16.5255755676 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.1 0.14819939 -17.1497336440 -6.24E-01 1203s 3 OT DIIS 0.80E-01 0.3 0.09575378 -17.1984062015 -4.87E-02 1203s 4 OT DIIS 0.80E-01 0.2 0.05868575 -17.2190099398 -2.06E-02 1203s 5 OT DIIS 0.80E-01 0.1 0.03881878 -17.2276036288 -8.59E-03 1203s 6 OT DIIS 0.80E-01 0.1 0.01078441 -17.2303806053 -2.78E-03 1203s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 1203s 8 OT DIIS 0.80E-01 0.5 0.00203256 -17.2310142202 -9.79E-05 1203s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 1203s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 1203s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 1203s 12 OT DIIS 0.80E-01 0.1 0.00004613 -17.2310290161 -3.38E-08 1203s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 1203s 14 OT DIIS 0.80E-01 0.2 0.00000957 -17.2310290251 -4.51E-09 1203s 15 OT DIIS 0.80E-01 0.2 0.00000380 -17.2310290256 -5.70E-10 1203s 16 OT DIIS 0.80E-01 0.2 0.00000205 -17.2310290257 -7.96E-11 1203s 17 OT DIIS 0.80E-01 0.2 0.00000107 -17.2310290257 -2.57E-11 1203s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.70E-12 1203s 1203s *** SCF run converged in 18 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988224 0.0000011776 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012195 1203s Total charge density g-space grids: 0.0000012195 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.07830701803933 1203s Hartree energy: 17.78950538792266 1203s Exchange-correlation energy: -3.27779158026687 1203s Hartree-Fock Exchange energy: -0.98815940375622 1203s 1203s Total energy: -17.23102902574072 1203s 1203s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 1203s outer SCF loop converged in 1 iterations or 18 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[44050,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f16.inp.out 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 1.1 0.44846627 -16.5255755676 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.3 0.14819939 -17.1497336440 -6.24E-01 1203s 3 OT DIIS 0.80E-01 0.2 0.09575378 -17.1984062015 -4.87E-02 1203s 4 OT DIIS 0.80E-01 0.2 0.05868575 -17.2190099398 -2.06E-02 1203s 5 OT DIIS 0.80E-01 0.2 0.03881878 -17.2276036288 -8.59E-03 1203s 6 OT DIIS 0.80E-01 0.2 0.01078441 -17.2303806053 -2.78E-03 1203s 7 OT DIIS 0.80E-01 0.2 0.00424291 -17.2309163485 -5.36E-04 1203s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 1203s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 1203s 10 OT DIIS 0.80E-01 0.2 0.00018188 -17.2310287762 -1.35E-06 1203s 11 OT DIIS 0.80E-01 0.3 0.00007496 -17.2310289824 -2.06E-07 1203s 12 OT DIIS 0.80E-01 0.2 0.00004613 -17.2310290161 -3.38E-08 1203s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 1203s 14 OT DIIS 0.80E-01 0.1 0.00000957 -17.2310290251 -4.51E-09 1203s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 1203s 16 OT DIIS 0.80E-01 0.1 0.00000205 -17.2310290257 -7.95E-11 1203s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 1203s 18 OT DIIS 0.80E-01 0.3 0.00000038 -17.2310290257 -4.69E-12 1203s 1203s *** SCF run converged in 18 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988224 0.0000011776 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012195 1203s Total charge density g-space grids: 0.0000012195 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.07830701803931 1203s Hartree energy: 17.78950538792267 1203s Exchange-correlation energy: -3.27779158026687 1203s Hartree-Fock Exchange energy: -0.98815940375622 1203s 1203s Total energy: -17.23102902574072 1203s 1203s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 1203s outer SCF loop converged in 1 iterations or 18 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PBE: 1203s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 1203s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[25113,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f17.inp.out 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.8 0.44846627 -16.5255755676 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.1 0.14819939 -17.1497336440 -6.24E-01 1203s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 1203s 4 OT DIIS 0.80E-01 0.1 0.05868575 -17.2190099398 -2.06E-02 1203s 5 OT DIIS 0.80E-01 0.3 0.03881878 -17.2276036288 -8.59E-03 1203s 6 OT DIIS 0.80E-01 0.5 0.01078441 -17.2303806053 -2.78E-03 1203s 7 OT DIIS 0.80E-01 0.2 0.00424291 -17.2309163485 -5.36E-04 1203s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 1203s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 1203s 10 OT DIIS 0.80E-01 0.2 0.00018188 -17.2310287762 -1.35E-06 1203s 11 OT DIIS 0.80E-01 0.2 0.00007496 -17.2310289824 -2.06E-07 1203s 12 OT DIIS 0.80E-01 0.2 0.00004613 -17.2310290161 -3.38E-08 1203s 13 OT DIIS 0.80E-01 0.2 0.00003933 -17.2310290206 -4.43E-09 1203s 14 OT DIIS 0.80E-01 0.1 0.00000957 -17.2310290251 -4.51E-09 1203s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 1203s 16 OT DIIS 0.80E-01 0.3 0.00000205 -17.2310290257 -7.95E-11 1203s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 1203s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.70E-12 1203s 1203s *** SCF run converged in 18 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988224 0.0000011776 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012195 1203s Total charge density g-space grids: 0.0000012195 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.07830701803933 1203s Hartree energy: 17.78950538792266 1203s Exchange-correlation energy: -3.27779158026687 1203s Hartree-Fock Exchange energy: -0.98815940375622 1203s 1203s Total energy: -17.23102902574072 1203s 1203s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 1203s outer SCF loop converged in 1 iterations or 18 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PBE: 1203s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 1203s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 1203s KERNEL| Spin symmetry of excitations Triplet 1203s TDDFPT| Number of states calculated 1 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[56217,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f18.inp.out 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Outer loop SCF in use 1203s No variables optimised in outer loop 1203s eps_scf 1.00E-06 1203s max_scf 10 1203s No outer loop optimization 1203s step_size 5.00E-01 1203s 1203s BFGS| Use rational function optimization for step estimation: NO 1203s BFGS| Use model Hessian for initial guess: YES 1203s BFGS| Restart Hessian: NO 1203s BFGS| Trust radius: 0.472 1203s 1203s ******************************************************************************* 1203s *** STARTING GEOMETRY OPTIMIZATION *** 1203s *** BFGS *** 1203s ******************************************************************************* 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 17 1203s Number of independent orbital functions: 17 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : DIIS : direct inversion 1203s in the iterative subspace 1203s using 7 DIIS vectors 1203s safer DIIS on 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s stepsize : 0.15000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 make_full_all 1203s 10 make_preconditioner 1203s 9 prepare_preconditioner 1203s 8 init_scf_loop 1203s 7 scf_env_do_scf 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[56404,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f19.inp.out 1203s 1 OT DIIS 0.80E-01 0.8 0.22423314 -16.5255755676 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.3 0.14488806 -16.9853560504 -4.60E-01 1203s 3 OT DIIS 0.80E-01 0.6 0.12897174 -17.1219589207 -1.37E-01 1203s 4 OT DIIS 0.80E-01 0.2 0.04758339 -17.1917164658 -6.98E-02 1203s 5 OT DIIS 0.80E-01 0.1 0.05578265 -17.2067468450 -1.50E-02 1203s 6 OT DIIS 0.80E-01 0.3 0.01839466 -17.2275281645 -2.08E-02 1203s 7 OT DIIS 0.80E-01 0.1 0.01721415 -17.2288223484 -1.29E-03 1203s 8 OT DIIS 0.80E-01 0.3 0.00334990 -17.2307804950 -1.96E-03 1203s 9 OT DIIS 0.80E-01 0.3 0.00166788 -17.2309640027 -1.84E-04 1203s 10 OT DIIS 0.80E-01 0.2 0.00085294 -17.2310130039 -4.90E-05 1203s 11 OT DIIS 0.80E-01 0.2 0.00035001 -17.2310261794 -1.32E-05 1203s 12 OT DIIS 0.80E-01 0.3 0.00018957 -17.2310280736 -1.89E-06 1203s 13 OT DIIS 0.80E-01 0.3 0.00010095 -17.2310287505 -6.77E-07 1203s 14 OT DIIS 0.80E-01 0.5 0.00003887 -17.2310289818 -2.31E-07 1203s 15 OT DIIS 0.80E-01 0.3 0.00002831 -17.2310290013 -1.96E-08 1203s 16 OT DIIS 0.80E-01 0.3 0.00001219 -17.2310290215 -2.02E-08 1203s 17 OT DIIS 0.80E-01 0.3 0.00000423 -17.2310290252 -3.71E-09 1203s 18 OT DIIS 0.80E-01 0.3 0.00000287 -17.2310290255 -2.76E-10 1203s 19 OT DIIS 0.80E-01 0.3 0.00000103 -17.2310290257 -2.17E-10 1203s 20 OT DIIS 0.80E-01 0.3 0.00000058 -17.2310290257 -2.26E-11 1203s 1203s *** SCF run converged in 20 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988224 0.0000011776 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012195 1203s Total charge density g-space grids: 0.0000012195 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.07830881698863 1203s Hartree energy: 17.78950390991285 1203s Exchange-correlation energy: -3.27779185728416 1203s Hartree-Fock Exchange energy: -0.98815944766964 1203s 1203s Total energy: -17.23102902573194 1203s 1203s outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -17.2310290257 1203s outer SCF loop converged in 1 iterations or 20 steps 1203s 1203s 1203s Integrated absolute spin density : 0.0000000000 1203s Ideal and single determinant S**2 : 0.000000 -0.000000 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PBE: 1203s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 1203s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 1203s KERNEL| Spin symmetry of excitations Unrestricted 1203s TDDFPT| Number of states calculated 3 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[26275,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-force-2/h2o_f20.inp.out 1203s Precond_solver : DEFAULT 1203s stepsize : 0.08000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.7 0.44909261 -16.5247166275 -1.65E+01 1203s 2 OT DIIS 0.80E-01 0.2 0.14829141 -17.1511106421 -6.26E-01 1203s 3 OT DIIS 0.80E-01 0.6 0.09615348 -17.1997570112 -4.86E-02 1203s 4 OT DIIS 0.80E-01 0.1 0.05897233 -17.2202606762 -2.05E-02 1203s 5 OT DIIS 0.80E-01 0.5 0.03857397 -17.2289088915 -8.65E-03 1203s 6 OT DIIS 0.80E-01 0.3 0.01082318 -17.2316809256 -2.77E-03 1203s 7 OT DIIS 0.80E-01 0.3 0.00428647 -17.2322156359 -5.35E-04 1203s 8 OT DIIS 0.80E-01 0.1 0.00208568 -17.2323133347 -9.77E-05 1203s 9 OT DIIS 0.80E-01 0.2 0.00048499 -17.2323267340 -1.34E-05 1203s 10 OT DIIS 0.80E-01 0.1 0.00018376 -17.2323281447 -1.41E-06 1203s 11 OT DIIS 0.80E-01 0.1 0.00007525 -17.2323283566 -2.12E-07 1203s 12 OT DIIS 0.80E-01 0.2 0.00004594 -17.2323283911 -3.45E-08 1203s 13 OT DIIS 0.80E-01 0.4 0.00003946 -17.2323283952 -4.07E-09 1203s 14 OT DIIS 0.80E-01 0.3 0.00000952 -17.2323283996 -4.43E-09 1203s 15 OT DIIS 0.80E-01 0.4 0.00000376 -17.2323284002 -5.64E-10 1203s 16 OT DIIS 0.80E-01 0.5 0.00000203 -17.2323284003 -7.80E-11 1203s 17 OT DIIS 0.80E-01 0.2 0.00000106 -17.2323284003 -2.48E-11 1203s 18 OT DIIS 0.80E-01 0.3 0.00000037 -17.2323284003 -4.62E-12 1203s 1203s *** SCF run converged in 18 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999988201 0.0000011799 1203s Core density on regular grids: 8.0000000419 0.0000000419 1203s Total charge density on r-space grids: 0.0000012218 1203s Total charge density g-space grids: 0.0000012218 1203s 1203s Overlap energy of the core charge distribution: 0.00000009823522 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 13.08555887210807 1203s Hartree energy: 17.78370799366463 1203s Exchange-correlation energy: -3.28045904111750 1203s Hartree-Fock Exchange energy: -0.98824577728065 1203s 1203s Total energy: -17.23232840030506 1203s 1203s outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -17.2323284003 1203s outer SCF loop converged in 1 iterations or 18 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 50 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 13 cp_fm_diag_elpa_base 1203s 12 cp_fm_diag_elpa 1203s 11 eigensolver 1203s 10 tddfpt_init_ground_state_mos 1203s 9 tddfpt_init_mos 1203s 8 tddfpt 1203s 7 qs_energies_properties 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[40390,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 5 5.000 1.000 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 5 5.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 262 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 392 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[459,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[58322,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[48085,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[17328,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 237 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 367 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[23385,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 224 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1177958 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.88 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 357 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[9872,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 232 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194399 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 5.63 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 360 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[14210,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[47723,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-tpssx_libxc.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.702656776372 1203s Band Energy :: -2.982158449705 1203s Kinetic Energy :: 11.942299191168 1203s Potential Energy :: -27.644955967539 1203s Virial (-V/T) :: 2.314877187802 1203s Core Energy :: -26.240315922053 1203s XC Energy :: -3.168822196518 1203s Coulomb Energy :: 13.706481342199 1203s Total Pseudopotential Energy :: -38.217118649442 1203s Local Pseudopotential Energy :: -39.522372198158 1203s Nonlocal Pseudopotential Energy :: 1.305253548716 1203s Confinement :: 0.345035362212 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.854038 -23.239546 1203s 1203s 1 1 4.000 -0.318521 -8.667392 1203s 1203s 1203s Total Electron Density at R=0: 0.000667 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147171E-02 -0.421723711027 1203s 2 0.157122E-03 -0.421725945021 1203s 3 0.196312E-07 -0.421725970773 1203s 1203s Energy components [Hartree] Total Energy :: -0.421725970773 1203s Band Energy :: -0.187780976674 1203s Kinetic Energy :: 0.476586039475 1203s Potential Energy :: -0.898312010248 1203s Virial (-V/T) :: 1.884889476070 1203s Core Energy :: -0.480158516611 1203s XC Energy :: -0.252039314035 1203s Coulomb Energy :: 0.310471859872 1203s Total Pseudopotential Energy :: -0.973399080031 1203s Local Pseudopotential Energy :: -0.973399080031 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166545239452 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187781 -5.109780 1203s 1203s 1203s Total Electron Density at R=0: 0.222989 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 16 16.003 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[26764,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/diamond_br89_libxc_uks.inp.out 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 24 1203s 1203s Number of orbital functions: 26 1203s Number of independent orbital functions: 26 1203s 1203s Extrapolation method: initial_guess 1203s 1203s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 1203s and electronic configurations assigned to each atomic kind 1203s 1203s Guess for atomic kind: C 1203s 1203s Electronic structure 1203s Total number of core electrons 2.00 1203s Total number of valence electrons 4.00 1203s Total number of electrons 6.00 1203s Multiplicity not specified 1203s S [ 2.00] 2.00 1203s P 2.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.103511 -5.274621991490 1203s 2 0.674996E-01 -5.279585188977 1203s 3 0.236397E-03 -5.283376268666 1203s 4 0.134287E-06 -5.283376314715 1203s 1203s Energy components [Hartree] Total Energy :: -5.283376314715 1203s Band Energy :: -1.319879548030 1203s Kinetic Energy :: 3.418592315033 1203s Potential Energy :: -8.701968629748 1203s Virial (-V/T) :: 2.545483002311 1203s Core Energy :: -8.292465460212 1203s XC Energy :: -1.376292753084 1203s Coulomb Energy :: 4.385381898581 1203s Total Pseudopotential Energy :: -11.745571475458 1203s Local Pseudopotential Energy :: -12.400014854614 1203s Nonlocal Pseudopotential Energy :: 0.654443379156 1203s Confinement :: 0.345137002135 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.483556 -13.158220 1203s 1203s 1 1 2.000 -0.176384 -4.799655 1203s 1203s 1203s Total Electron Density at R=0: 0.000353 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 4 5.788 0.691 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 4 5.788 0.691 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[35213,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/diamond_br89_libxc.inp.out 1203s RS_GRID| Bounds 3 -6 5 Points: 12 1203s 1203s RS_GRID| Information for grid number 4 1203s RS_GRID| Bounds 1 -4 3 Points: 8 1203s RS_GRID| Bounds 2 -4 3 Points: 8 1203s RS_GRID| Bounds 3 -4 3 Points: 8 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 24 1203s 1203s Number of orbital functions: 26 1203s Number of independent orbital functions: 26 1203s 1203s Extrapolation method: initial_guess 1203s 1203s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 1203s and electronic configurations assigned to each atomic kind 1203s 1203s Guess for atomic kind: C 1203s 1203s Electronic structure 1203s Total number of core electrons 2.00 1203s Total number of valence electrons 4.00 1203s Total number of electrons 6.00 1203s Multiplicity not specified 1203s S [ 2.00] 2.00 1203s P 2.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.103511 -5.274621991490 1203s 2 0.674996E-01 -5.279585188977 1203s 3 0.236397E-03 -5.283376268666 1203s 4 0.134287E-06 -5.283376314715 1203s 1203s Energy components [Hartree] Total Energy :: -5.283376314715 1203s Band Energy :: -1.319879548030 1203s Kinetic Energy :: 3.418592315033 1203s Potential Energy :: -8.701968629748 1203s Virial (-V/T) :: 2.545483002311 1203s Core Energy :: -8.292465460212 1203s XC Energy :: -1.376292753084 1203s Coulomb Energy :: 4.385381898581 1203s Total Pseudopotential Energy :: -11.745571475458 1203s Local Pseudopotential Energy :: -12.400014854614 1203s Nonlocal Pseudopotential Energy :: 0.654443379156 1203s Confinement :: 0.345137002135 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.483556 -13.158220 1203s 1203s 1 1 2.000 -0.176384 -4.799655 1203s 1203s 1203s Total Electron Density at R=0: 0.000353 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 11.576 0.691 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[35729,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-tpss_lsd.inp.out 1203s XC Energy :: -3.168822196518 1203s Coulomb Energy :: 13.706481342199 1203s Total Pseudopotential Energy :: -38.217118649442 1203s Local Pseudopotential Energy :: -39.522372198158 1203s Nonlocal Pseudopotential Energy :: 1.305253548716 1203s Confinement :: 0.345035362212 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.854038 -23.239546 1203s 1203s 1 1 4.000 -0.318521 -8.667392 1203s 1203s 1203s Total Electron Density at R=0: 0.000667 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147171E-02 -0.421723711027 1203s 2 0.157122E-03 -0.421725945021 1203s 3 0.196312E-07 -0.421725970773 1203s 1203s Energy components [Hartree] Total Energy :: -0.421725970773 1203s Band Energy :: -0.187780976674 1203s Kinetic Energy :: 0.476586039475 1203s Potential Energy :: -0.898312010248 1203s Virial (-V/T) :: 1.884889476070 1203s Core Energy :: -0.480158516611 1203s XC Energy :: -0.252039314035 1203s Coulomb Energy :: 0.310471859872 1203s Total Pseudopotential Energy :: -0.973399080031 1203s Local Pseudopotential Energy :: -0.973399080031 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166545239452 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187781 -5.109780 1203s 1203s 1203s Total Electron Density at R=0: 0.222989 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.002 1.000 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 7 8.002 0.875 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[15908,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp.out 1203s 1203s 1 1 4.000 -0.316209 -8.604478 1203s 1203s 1203s Total Electron Density at R=0: 0.000700 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.023 0.997 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 141 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97903871 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.27 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 179 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 299 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[27592,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp.out 1203s 1203s 1 1 4.000 -0.316209 -8.604478 1203s 1203s 1203s Total Electron Density at R=0: 0.000700 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.023 0.997 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 140 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97405779 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.71 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 179 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 298 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[1155,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.004 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 159 1203s 1203s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 1203s *** requested with use of a truncated potential. The number of shells to *** 1203s *** be considered might be too small. CP2K conservatively estimates to *** 1203s *** need 81 periodic images Please carefully check if you get converged *** 1203s *** results. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8314354 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 19 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 299 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[17035,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.004 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 159 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8346293 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 81 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 302 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[47590,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/H2O-coul-0.inp.out 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.004 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 159 1203s 1203s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 1203s *** requested without use of a truncated or shortrange potential. This *** 1203s *** may lead to unphysical total energies. Use a truncated potential to *** 1203s *** avoid possible problems. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1189252 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 1 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24229,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 5 4.500 1.111 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 4 4.500 0.889 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 182 1203s 1203s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 1203s *** requested with use of a truncated potential. The number of shells to *** 1203s *** be considered might be too small. CP2K conservatively estimates to *** 1203s *** need 81 periodic images Please carefully check if you get converged *** 1203s *** results. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 7325878 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 7 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 320 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[30117,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/CH3-coul-0.inp.out 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 5 4.500 1.111 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 4 4.500 0.889 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 182 1203s 1203s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 1203s *** requested without use of a truncated or shortrange potential. This *** 1203s *** may lead to unphysical total energies. Use a truncated potential to *** 1203s *** avoid possible problems. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1695678 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 1 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 317 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[9085,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/h2o-respa.inp.out 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-07 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVE 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 H2O-RESPA-pos-1.xyz 1203s MD_PAR| Velocities 1 H2O-RESPA-vel-1.xyz 1203s MD_PAR| Energies 1 H2O-RESPA-1.ener 1203s MD_PAR| Dump 20 H2O-RESPA-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 1203s ROT| x -0.000000000000 0.000000000000 1.000000000000 1203s ROT| y 1.000000000000 0.000000000000 0.000000000000 1203s ROT| z 0.000000000000 1.000000000000 0.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 3 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 6 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 300.000000 1203s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 5 1203s 1203s Number of orbital functions: 24 1203s Number of independent orbital functions: 24 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[39639,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/h2o-respa_restart.inp.out 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] The specified OLD file cannot be opened. It * 1203s * \___/ does not exist. Data directory path: * 1203s * | /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..///data * 1203s * O/| * 1203s * /| | * 1203s * / \ common/cp_files.F:403 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 2 handle_ext_restart 1203s 1 check_cp2k_input 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[21864,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/H2O-id-auto.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.004 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 159 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1191886 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 10.69 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 1 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[64081,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hfx-periodic/graphene_periodic_XY.inp.out 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.117215 -37.196147046696 1203s 2 0.648900E-01 -37.201877682895 1203s 3 0.532401E-04 -37.204327361896 1203s 4 0.322645E-05 -37.204327363263 1203s 5 0.146374E-08 -37.204327363269 1203s 1203s Energy components [Hartree] Total Energy :: -37.204327363269 1203s Band Energy :: -21.000551559714 1203s Kinetic Energy :: 37.175574797209 1203s Potential Energy :: -74.379902160477 1203s Virial (-V/T) :: 2.000773426268 1203s Core Energy :: -50.164721150735 1203s XC Energy :: -4.746971116154 1203s Coulomb Energy :: 17.707364903619 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -9.850378 -268.042414 1203s 2 0 2.000 -0.478015 -13.007460 1203s 1203s 1 1 2.000 -0.171883 -4.677161 1203s 1203s 1203s Total Electron Density at R=0: 94.762730 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 6 5.983 1.003 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 6 5.983 1.003 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 142 1203s 1203s *** WARNING in hfx_types.F:2091 :: Periodic Hartree Fock calculation *** 1203s *** requested with the use of a truncated or shortrange potential. The *** 1203s *** cutoff radius is larger than half the minimal cell dimension. This *** 1203s *** may lead to unphysical total energies. Reduce the cutoff radius in *** 1203s *** order to avoid possible problems. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 44734383 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 38979 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 38979 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.61 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 55 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 286 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[51353,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[46729,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[59743,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out 1203s Nonlocal Pseudopotential Energy :: 0.639918895558 1203s Confinement :: 0.343886295885 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.485371 -13.207624 1203s 1203s 1 1 2.000 -0.175287 -4.769801 1203s 1203s 1203s Total Electron Density at R=0: 0.000219 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 4 3.500 1.143 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 3 3.500 0.857 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[56777,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[32931,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[53426,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp.out 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 154 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581622 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 292 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[50614,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp.out 1203s 2 OT DIIS 0.80E-01 0.3 0.33704243 -16.8592022313 -5.14E-01 1203s 3 OT DIIS 0.80E-01 0.3 0.12384581 -17.0781830370 -2.19E-01 1203s 4 OT DIIS 0.80E-01 0.2 0.04880253 -17.1316258354 -5.34E-02 1203s 5 OT DIIS 0.80E-01 0.4 0.02278607 -17.1427993781 -1.12E-02 1203s 6 OT DIIS 0.80E-01 0.1 0.01360776 -17.1465227082 -3.72E-03 1203s 7 OT DIIS 0.80E-01 0.8 0.00545675 -17.1474267131 -9.04E-04 1203s 8 OT DIIS 0.80E-01 0.2 0.00285428 -17.1475727260 -1.46E-04 1203s 9 OT DIIS 0.80E-01 0.2 0.00073553 -17.1476412243 -6.85E-05 1203s 10 OT DIIS 0.80E-01 0.3 0.00031817 -17.1476476832 -6.46E-06 1203s 11 OT DIIS 0.80E-01 0.2 0.00013750 -17.1476488446 -1.16E-06 1203s 12 OT DIIS 0.80E-01 0.4 0.00004639 -17.1476490720 -2.27E-07 1203s 13 OT DIIS 0.80E-01 0.3 0.00001940 -17.1476490961 -2.42E-08 1203s 14 OT DIIS 0.80E-01 0.3 0.00001317 -17.1476490999 -3.79E-09 1203s 15 OT DIIS 0.80E-01 0.2 0.00000563 -17.1476491006 -6.71E-10 1203s 16 OT DIIS 0.80E-01 0.4 0.00000230 -17.1476491009 -2.81E-10 1203s 17 OT DIIS 0.80E-01 0.5 0.00000125 -17.1476491009 -4.90E-11 1203s 18 OT DIIS 0.80E-01 0.3 0.00000060 -17.1476491009 -1.65E-11 1203s 19 OT DIIS 0.80E-01 0.2 0.00000028 -17.1476491009 -4.16E-12 1203s 20 OT DIIS 0.80E-01 0.2 0.00000017 -17.1476491009 -6.32E-13 1203s 21 OT DIIS 0.80E-01 0.5 0.00000007 -17.1476491009 -3.48E-13 1203s 1203s *** SCF run converged in 21 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9994982755 0.0005017245 1203s Core density on regular grids: 8.0006543778 0.0006543778 1203s Total charge density on r-space grids: 0.0011561023 1203s Total charge density g-space grids: 0.0011561023 1203s 1203s Overlap energy of the core charge distribution: 0.00000006273741 1203s Self energy of the core charge distribution: -44.34715499673765 1203s Core Hamiltonian energy: 12.90815292812409 1203s Hartree energy: 18.53340588836688 1203s Exchange-correlation energy: -3.25574236661548 1203s Hartree-Fock Exchange energy: -0.98631061682248 1203s 1203s Total energy: -17.14764910094723 1203s 1203s outer SCF iter = 1 RMS gradient = 0.67E-07 energy = -17.1476491009 1203s outer SCF loop converged in 1 iterations or 21 steps 1203s 1203s 1203s !-----------------------------------------------------------------------------! 1203s Mulliken Population Analysis 1203s 1203s # Atom Element Kind Atomic population Net charge 1203s 1 O 1 6.409436 -0.409436 1203s 2 H 2 0.795280 0.204720 1203s 3 H 2 0.795283 0.204717 1203s # Total charge 8.000000 0.000000 1203s 1203s !-----------------------------------------------------------------------------! 1203s 1203s !-----------------------------------------------------------------------------! 1203s Hirshfeld Charges 1203s 1203s #Atom Element Kind Ref Charge Population Net charge 1203s 1 O 1 6.000 7.110 -1.110 1203s 2 H 2 1.000 0.444 0.556 1203s 3 H 2 1.000 0.444 0.556 1203s 1203s Total Charge 0.001 1203s !-----------------------------------------------------------------------------! 1203s 1203s 1203s RI-RPA section 1203s -------------- 1203s 1203s Used number of processes per group: 1 1203s Maximum allowed memory usage per MPI process: 200.00 MiB 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 6 cp_fm_diag_elpa_base 1203s 5 cp_fm_diag_elpa 1203s 4 eigensolver 1203s 3 mp2_main 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[12581,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[61964,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[30159,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp.out 1203s 1203s Energy components [Hartree] Total Energy :: -15.649585662190 1203s Band Energy :: -2.989073063848 1203s Kinetic Energy :: 11.831248966102 1203s Potential Energy :: -27.480834628292 1203s Virial (-V/T) :: 2.322733187935 1203s Core Energy :: -26.136662800542 1203s XC Energy :: -3.154977323031 1203s Coulomb Energy :: 13.642054461382 1203s Total Pseudopotential Energy :: -38.002786079917 1203s Local Pseudopotential Energy :: -39.292417857692 1203s Nonlocal Pseudopotential Energy :: 1.289631777775 1203s Confinement :: 0.348743132735 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.862569 -23.471689 1203s 1203s 1 1 4.000 -0.315984 -8.598359 1203s 1203s 1203s Total Electron Density at R=0: 0.000625 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.147148E-02 -0.421727317871 1203s 2 0.157098E-03 -0.421729551161 1203s 3 0.196245E-07 -0.421729576905 1203s 1203s Energy components [Hartree] Total Energy :: -0.421729576905 1203s Band Energy :: -0.187783985745 1203s Kinetic Energy :: 0.476588596328 1203s Potential Energy :: -0.898318173233 1203s Virial (-V/T) :: 1.884892295272 1203s Core Energy :: -0.480162322097 1203s XC Energy :: -0.252039893580 1203s Coulomb Energy :: 0.310472638772 1203s Total Pseudopotential Energy :: -0.973405372468 1203s Local Pseudopotential Energy :: -0.973405372468 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166544540437 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187784 -5.109862 1203s 1203s 1203s Total Electron Density at R=0: 0.222991 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[31069,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/MC/regtest/MC_QS.inp.out 1203s MC| pmvol_box 1.000 1203s MC| pmclus_box 1.000 1203s MC| pmhmc 0.000 1203s MC| pmhmc_box 1.000 1203s MC| pmswap 0.000 1203s MC| pmavbmc 0.000 1203s MC| pmtraion 0.000 1203s MC| pmtrans 0.000 1203s MC| pmcltrans 0.000 1203s MC| iupvolume 100 1203s MC| nvirial 1000 1203s MC| iuptrans 100 1203s MC| iupcltrans 10000 1203s MC| iprint 24 1203s MC| ensemble TRADITIONAL 1203s MC| pmswap_mol 1.0000 1203s MC| pmavbmc_mol 1.0000 1203s MC| pbias 0.5000 1203s MC| pmtraion_mol 1.0000 1203s MC| pmtrans_mol 1.0000 1203s MC| pmrot_mol 1.0000 1203s MC| eta [K] 0.0000 1203s MC| rmbond [angstroms] 0.0740 1203s MC| rmangle [degrees] 3.0000 1203s MC| rmdihedral [degrees] 3.0000 1203s MC| rmtrans [angstroms] 0.3800 1203s MC| rmcltrans [angstroms] 1.0000 1203s MC| rmrot [degrees] 26.0000 1203s MC| AVBMC target atom 1 1203s MC| AVBMC inner cutoff [ang] 1.0000 1203s MC| AVBMC outer cutoff [ang] 5.0000 1203s MC| Name of restart file: mc_restart_1 1203s MC| Name of output coordinate file: MC_QS.inp.coordinates 1203s MC| Name of output data file: MC_QS.inp.data 1203s MC| Name of output molecules file: MC_QS.inp.molecules 1203s MC| Name of output moves file: MC_QS.inp.moves 1203s MC| Name of output energy file: MC_QS.inp.energy 1203s MC| Name of output cell file: MC_QS.inp.cell 1203s MC| Name of output displacement file: MC_QS.inp.max_displacements 1203s MC| rmvolume [cubic angstroms] 0.500 1203s MC| Temperature [K] 398.00 1203s MC| Pressure [bar] 1.01300 1203s MC| Rclus [ang] 1.00000 1203s MC| The moves will not be biased, 1203s MC| 8 moves will be attempted before a Quickstep energy calculation 1203s MC| takes place. 1203s MC| 16 swap insertions will be attempted per molecular swap move 1203s 1203s 1203s Beginning the Monte Carlo calculation. 1203s 1203s 1203s 1203s Number of electrons: 24 1203s Number of occupied orbitals: 12 1203s Number of molecular orbitals: 12 1203s 1203s Number of orbital functions: 69 1203s Number of independent orbital functions: 69 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 mc_run_ensemble 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[20495,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/MC/regtest/MC_QS_restart.inp.out 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s 1203s ******************************** Begin BOX 1 ******************************* 1203s 1203s MC| Monte Carlo Protocol 1203s MC| total number of steps 2 1203s MC| pmvolume 1.000 1203s MC| pmvol_box 1.000 1203s MC| pmclus_box 1.000 1203s MC| pmhmc 0.000 1203s MC| pmhmc_box 1.000 1203s MC| pmswap 0.000 1203s MC| pmavbmc 0.000 1203s MC| pmtraion 0.000 1203s MC| pmtrans 0.000 1203s MC| pmcltrans 0.000 1203s MC| iupvolume 100 1203s MC| nvirial 1000 1203s MC| iuptrans 100 1203s MC| iupcltrans 10000 1203s MC| iprint 24 1203s MC| ensemble TRADITIONAL 1203s MC| pmswap_mol 1.0000 1203s MC| pmavbmc_mol 1.0000 1203s MC| pbias 0.5000 1203s MC| pmtraion_mol 1.0000 1203s MC| pmtrans_mol 1.0000 1203s MC| pmrot_mol 1.0000 1203s MC| eta [K] 0.0000 1203s MC| rmbond [angstroms] 0.0740 1203s MC| rmangle [degrees] 3.0000 1203s MC| rmdihedral [degrees] 3.0000 1203s MC| rmtrans [angstroms] 0.3800 1203s MC| rmcltrans [angstroms] 1.0000 1203s MC| rmrot [degrees] 26.0000 1203s MC| AVBMC target atom 1 1203s MC| AVBMC inner cutoff [ang] 1.0000 1203s MC| AVBMC outer cutoff [ang] 5.0000 1203s MC| Name of restart file: mc_restart_1 1203s MC| Name of output coordinate file: MC_QS_restart.inp.coordinates 1203s MC| Name of output data file: MC_QS_restart.inp.data 1203s MC| Name of output molecules file: MC_QS_restart.inp.molecules 1203s MC| Name of output moves file: MC_QS_restart.inp.moves 1203s MC| Name of output energy file: MC_QS_restart.inp.energy 1203s MC| Name of output cell file: MC_QS_restart.inp.cell 1203s MC| Name of output displacement file: MC_QS_restart.inp.max_displacements 1203s MC| rmvolume [cubic angstroms] 0.500 1203s MC| Temperature [K] 398.00 1203s MC| Pressure [bar] 1.01300 1203s MC| Rclus [ang] 1.00000 1203s MC| Initial data will be read from a restart file. 1203s MC| The moves will not be biased, 1203s MC| 8 moves will be attempted before a Quickstep energy calculation 1203s MC| takes place. 1203s MC| 16 swap insertions will be attempted per molecular swap move 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] The specified OLD file cannot be opened. It does not * 1203s * \___/ exist. Data directory path: * 1203s * | /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..///data * 1203s * O/| * 1203s * /| | * 1203s * / \ common/cp_files.F:403 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 2 read_mc_restart 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[25856,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/MC/regtest/MC_QS_cluster.inp.out 1203s MC| iuptrans 50 1203s MC| iupcltrans 10000 1203s MC| iprint 1 1203s MC| ensemble TRADITIONAL 1203s MC| pmswap_mol 1.0000 1203s MC| pmavbmc_mol 1.0000 1203s MC| pbias 0.5000 1203s MC| pmtraion_mol 1.0000 1203s MC| pmtrans_mol 1.0000 1203s MC| pmrot_mol 1.0000 1203s MC| eta [K] 0.0000 1203s MC| rmbond [angstroms] 0.0740 1203s MC| rmangle [degrees] 3.0000 1203s MC| rmdihedral [degrees] 3.0000 1203s MC| rmtrans [angstroms] 4.3800 1203s MC| rmcltrans [angstroms] 1.0000 1203s MC| rmrot [degrees] 26.0000 1203s MC| AVBMC target atom 1 1203s MC| AVBMC inner cutoff [ang] 1.0000 1203s MC| AVBMC outer cutoff [ang] 5.0000 1203s MC| Name of restart file: mc_restart_1 1203s MC| Name of output coordinate file: MC_QS_cluster.inp.coordinates 1203s MC| Name of output data file: MC_QS_cluster.inp.data 1203s MC| Name of output molecules file: MC_QS_cluster.inp.molecules 1203s MC| Name of output moves file: MC_QS_cluster.inp.moves 1203s MC| Name of output energy file: MC_QS_cluster.inp.energy 1203s MC| Name of output cell file: MC_QS_cluster.inp.cell 1203s MC| Name of output displacement file: MC_QS_cluster.inp.max_displacements 1203s MC| rmvolume [cubic angstroms] 100.500 1203s MC| Temperature [K] 350.00 1203s MC| Pressure [bar] 1.01300 1203s MC| Rclus [ang] 3.50000 1203s MC| The moves will not be biased, 1203s MC| A full energy calculation will be done at every step. 1203s MC| 16 swap insertions will be attempted per molecular swap move 1203s 1203s 1203s Beginning the Monte Carlo calculation. 1203s 1203s 1203s 1203s Number of electrons: 40 1203s Number of occupied orbitals: 20 1203s Number of molecular orbitals: 20 1203s 1203s Number of orbital functions: 90 1203s Number of independent orbital functions: 90 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : DIIS : direct inversion 1203s in the iterative subspace 1203s using 7 DIIS vectors 1203s safer DIIS on 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s stepsize : 0.15000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 cp_dbcsr_syevd 1203s 7 subspace_eigenvalues_ks_dbcsr 1203s 6 prepare_preconditioner 1203s 5 init_scf_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 mc_run_ensemble 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[4847,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s Number of independent orbital functions: 36 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[27393,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s Number of independent orbital functions: 36 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24733,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 1203s MEMORY| MemTotal 4091680 4091680 4091680 4091680 1203s MEMORY| MemFree 2058756 2058756 2058756 2058756 1203s MEMORY| Buffers 31704 31704 31704 31704 1203s MEMORY| Cached 1493100 1493100 1493100 1493100 1203s MEMORY| Slab 148472 148472 148472 148472 1203s MEMORY| SReclaimable 81688 81688 81688 81688 1203s MEMORY| MemLikelyFree 3665248 3665248 3665248 3665248 1203s 1203s 1203s GENERATE| Preliminary Number of Bonds generated: 0 1203s GENERATE| Achieved consistency in connectivity generation. 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 6 cp_fm_diag_elpa_base 1203s 5 cp_fm_diag_elpa 1203s 4 cp_fm_power 1203s 3 init_scf_run 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[12026,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 1203s MEMORY| MemTotal 4091680 4091680 4091680 4091680 1203s MEMORY| MemFree 2110952 2110952 2110952 2110952 1203s MEMORY| Buffers 31712 31712 31712 31712 1203s MEMORY| Cached 1493104 1493104 1493104 1493104 1203s MEMORY| Slab 148472 148472 148472 148472 1203s MEMORY| SReclaimable 81688 81688 81688 81688 1203s MEMORY| MemLikelyFree 3717456 3717456 3717456 3717456 1203s 1203s 1203s GENERATE| Preliminary Number of Bonds generated: 0 1203s GENERATE| Achieved consistency in connectivity generation. 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 6 cp_fm_diag_elpa_base 1203s 5 cp_fm_diag_elpa 1203s 4 cp_fm_power 1203s 3 init_scf_run 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[27675,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s Number of independent orbital functions: 36 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[28442,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s Number of independent orbital functions: 36 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[20369,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s Number of independent orbital functions: 36 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[20678,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 4 1203s - Shell sets: 4 1203s - Shells: 16 1203s - Primitive Cartesian functions: 28 1203s - Cartesian basis functions: 38 1203s - Spherical basis functions: 36 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.200000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 36 1203s 1203s Number of orbital functions: 36 1203s Number of independent orbital functions: 36 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[58920,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/DFTB/regtest-nonscc/h2o-32_1.inp.out 1203s - Cartesian basis functions: 192 1203s - Spherical basis functions: 192 1203s Maximum angular momentum 1 1203s 1203s RI_HXC Basis: 1203s Total number of - Shell sets: 0 1203s - Shells: 128 1203s - Primitive Cartesian functions: 0 1203s - Cartesian basis functions: 192 1203s - Spherical basis functions: 192 1203s Maximum angular momentum 1 1203s 1203s AUX_FIT ADMM-Basis: 1203s Total number of - Shell sets: 0 1203s - Shells: 128 1203s - Primitive Cartesian functions: 0 1203s - Cartesian basis functions: 192 1203s - Spherical basis functions: 192 1203s Maximum angular momentum 1 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVE 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.480000 1203s MD_PAR| Temperature [K] 330.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 1203s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 1203s MD_PAR| Energies 1 h2o-32_1-1.ener 1203s MD_PAR| Dump 20 h2o-32_1-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 1203s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 1203s ROT| y 0.516887545082 0.566594202476 -0.641715104591 1203s ROT| z 0.809011240430 -0.078236275968 0.582563213720 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 96 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 285 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 330.000000 1203s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 256 1203s Number of occupied orbitals: 128 1203s Number of molecular orbitals: 128 1203s 1203s Number of orbital functions: 192 1203s Number of independent orbital functions: 192 1203s 1203s Extrapolation method: initial_guess 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 do_nonscf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[4561,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/DFTB/regtest-nonscc/h2o-32_2.inp.out 1203s Maximum angular momentum 1 1203s 1203s AUX_FIT ADMM-Basis: 1203s Total number of - Shell sets: 0 1203s - Shells: 128 1203s - Primitive Cartesian functions: 0 1203s - Cartesian basis functions: 192 1203s - Spherical basis functions: 192 1203s Maximum angular momentum 1 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVT 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.480000 1203s MD_PAR| Temperature [K] 330.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 h2o-32_2-pos-1.xyz 1203s MD_PAR| Velocities 1 h2o-32_2-vel-1.xyz 1203s MD_PAR| Energies 1 h2o-32_2-1.ener 1203s MD_PAR| Dump 20 h2o-32_2-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 1203s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 1203s ROT| y 0.516887545082 0.566594202476 -0.641715104591 1203s ROT| z 0.809011240430 -0.078236275968 0.582563213720 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 96 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 285 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s THERMOSTAT| Thermostat information for PARTICLES 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 1203s THERMOSTAT| End of thermostat information for PARTICLES 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 330.000000 1203s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 1203s 1203s Number of electrons: 256 1203s Number of occupied orbitals: 128 1203s Number of molecular orbitals: 128 1203s 1203s Number of orbital functions: 192 1203s Number of independent orbital functions: 192 1203s 1203s Extrapolation method: initial_guess 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 do_nonscf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[65054,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/DFTB/regtest-nonscc/h2o-32_3.inp.out 1203s MD_PAR| Ensemble type NPT_I 1203s MD_PAR| Number of time steps 1 1203s MD_PAR| Time step [fs] 0.480000 1203s MD_PAR| Temperature [K] 330.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Pressure [bar] 1.000000 1203s MD_PAR| Barostat time constant [fs] 300.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 h2o-32_3-pos-1.xyz 1203s MD_PAR| Cell 1 h2o-32_3-1.cell 1203s MD_PAR| Velocities 1 h2o-32_3-vel-1.xyz 1203s MD_PAR| Energies 1 h2o-32_3-1.ener 1203s MD_PAR| Dump 20 h2o-32_3-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 1203s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 1203s ROT| y 0.516887545082 0.566594202476 -0.641715104591 1203s ROT| z 0.809011240430 -0.078236275968 0.582563213720 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 96 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 285 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s THERMOSTAT| Thermostat information for PARTICLES 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 1203s THERMOSTAT| End of thermostat information for PARTICLES 1203s 1203s THERMOSTAT| Thermostat information for BAROSTAT 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 1203s THERMOSTAT| End of thermostat information for BAROSTAT 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 330.000000 1203s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 1203s 1203s Number of electrons: 256 1203s Number of occupied orbitals: 128 1203s Number of molecular orbitals: 128 1203s 1203s Number of orbital functions: 192 1203s Number of independent orbital functions: 192 1203s 1203s Extrapolation method: initial_guess 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 do_nonscf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[31283,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/DFTB/regtest-nonscc/h2o-32_4.inp.out 1203s MD_PAR| Ensemble type NPT_I 1203s MD_PAR| Number of time steps 1 1203s MD_PAR| Time step [fs] 0.480000 1203s MD_PAR| Temperature [K] 330.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Pressure [bar] 1.000000 1203s MD_PAR| Barostat time constant [fs] 300.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 h2o-32_4-pos-1.xyz 1203s MD_PAR| Cell 1 h2o-32_4-1.cell 1203s MD_PAR| Velocities 1 h2o-32_4-vel-1.xyz 1203s MD_PAR| Energies 1 h2o-32_4-1.ener 1203s MD_PAR| Dump 20 h2o-32_4-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 1203s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 1203s ROT| y 0.516887545082 0.566594202476 -0.641715104591 1203s ROT| z 0.809011240430 -0.078236275968 0.582563213720 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 96 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 285 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s THERMOSTAT| Thermostat information for PARTICLES 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 1203s THERMOSTAT| End of thermostat information for PARTICLES 1203s 1203s THERMOSTAT| Thermostat information for BAROSTAT 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 1203s THERMOSTAT| End of thermostat information for BAROSTAT 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 330.000000 1203s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 1203s 1203s Number of electrons: 256 1203s Number of occupied orbitals: 128 1203s Number of molecular orbitals: 128 1203s 1203s Number of orbital functions: 192 1203s Number of independent orbital functions: 192 1203s 1203s Extrapolation method: initial_guess 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 do_nonscf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[29437,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/DFTB/regtest-nonscc/h2o-32_atprop.inp.out 1203s 96 2 H 1 3.542000 2.615000 0.020000 1.0000 1.0079 1203s 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s PW_GRID| Information for grid number 2 1203s PW_GRID| Cutoff [a.u.] 1.0 1203s PW_GRID| spherical cutoff: NO 1203s PW_GRID| Bounds 1 -4 4 Points: 9 1203s PW_GRID| Bounds 2 -4 4 Points: 9 1203s PW_GRID| Bounds 3 -4 4 Points: 9 1203s PW_GRID| Volume element (a.u.^3) 8.887 Volume (a.u.^3) 6478.7001 1203s PW_GRID| Grid span FULLSPACE 1203s 1203s POISSON| Solver PERIODIC 1203s POISSON| Periodicity XYZ 1203s 1203s RS_GRID| Information for grid number 2 1203s RS_GRID| Bounds 1 -4 4 Points: 9 1203s RS_GRID| Bounds 2 -4 4 Points: 9 1203s RS_GRID| Bounds 3 -4 4 Points: 9 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVE 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.480000 1203s MD_PAR| Temperature [K] 330.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 1203s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 1203s MD_PAR| Energies 1 h2o-32_1-1.ener 1203s MD_PAR| Dump 20 h2o-32_1-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 1203s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 1203s ROT| y 0.516887545082 0.566594202476 -0.641715104591 1203s ROT| z 0.809011240430 -0.078236275968 0.582563213720 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 96 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 285 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 330.000000 1203s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 256 1203s Number of occupied orbitals: 128 1203s Number of molecular orbitals: 128 1203s 1203s Number of orbital functions: 192 1203s Number of independent orbital functions: 192 1203s 1203s Extrapolation method: initial_guess 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 do_nonscf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[54738,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[22284,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 4 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[34638,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 4 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[10701,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 8 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[45915,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 4 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[43453,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 8 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[44314,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[12200,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[15929,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 10 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[17344,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp.out 1203s 5 OT DIIS 0.80E-01 0.3 0.00000477 -17.2787816410 -3.18E-09 1203s 6 OT DIIS 0.80E-01 0.7 0.00000133 -17.2787816412 -2.88E-10 1203s 7 OT DIIS 0.80E-01 0.6 0.00000046 -17.2787816413 -2.11E-11 1203s 8 OT DIIS 0.80E-01 0.3 0.00000011 -17.2787816413 -2.74E-12 1203s 9 OT DIIS 0.80E-01 0.4 0.00000006 -17.2787816413 -9.24E-14 1203s 1203s *** SCF run converged in 9 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999995543 0.0000004457 1203s Core density on regular grids: 7.9999999998 -0.0000000002 1203s Total charge density on r-space grids: 0.0000004456 1203s Total charge density g-space grids: 0.0000004456 1203s 1203s Overlap energy of the core charge distribution: 0.00000008696883 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 12.89593519284740 1203s Hartree energy: 17.90921706661987 1203s Exchange-correlation energy: -4.25104344178539 1203s 1203s Total energy: -17.27878164126412 1203s 1203s outer SCF iter = 2 RMS gradient = 0.64E-07 energy = -17.2787816413 1203s outer SCF loop converged in 2 iterations or 19 steps 1203s 1203s 1203s !-----------------------------------------------------------------------------! 1203s Mulliken Population Analysis 1203s 1203s # Atom Element Kind Atomic population Net charge 1203s 1 O 1 6.378410 -0.378410 1203s 2 H 2 0.810795 0.189205 1203s 3 H 2 0.810795 0.189205 1203s # Total charge 8.000000 0.000000 1203s 1203s !-----------------------------------------------------------------------------! 1203s 1203s !-----------------------------------------------------------------------------! 1203s Hirshfeld Charges 1203s 1203s #Atom Element Kind Ref Charge Population Net charge 1203s 1 O 1 6.000 7.109 -1.109 1203s 2 H 2 1.000 0.440 0.560 1203s 3 H 2 1.000 0.440 0.560 1203s 1203s Total Charge 0.012 1203s !-----------------------------------------------------------------------------! 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s FUNCTIONAL| PBE: 1203s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 1203s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 1203s KERNEL| LRI approximation of transition density 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 5 1203s TDDFPT| Number of Davidson iterations 100 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 tddfpt_init_ground_state_mos 1203s 5 tddfpt_init_mos 1203s 4 tddfpt 1203s 3 qs_energies_properties 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[62877,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp.out 1203s Total charge density g-space grids: -0.0000575730 1203s 1203s 1203s Core Hamiltonian energy: 12.8962028386 1203s Hartree energy: 17.9088133565 1203s Exchange-correlation energy: -4.2512642689 1203s Coulomb (electron-electron) energy: 13.7348491259 1203s Maximum deviation from MO S-orthonormality 0.9356E-15 1203s Minimum/Maximum MO magnitude 0.5751E+00 0.9988E+00 1203s 6 OT DIIS 0.80E-01 0.3 0.00000012 -17.2791385327 1.75E-07 1203s 1203s Trace(PS): 8.0000000000 1203s Electronic density on regular grids: -8.0000579312 -0.0000579312 1203s Core density on regular grids: 7.9999999998 -0.0000000002 1203s Total charge density on r-space grids: -0.0000579313 1203s Total charge density g-space grids: -0.0000579313 1203s 1203s 1203s Core Hamiltonian energy: 12.8962029743 1203s Hartree energy: 17.9088130586 1203s Exchange-correlation energy: -4.2512644959 1203s Coulomb (electron-electron) energy: 13.7348503354 1203s Maximum deviation from MO S-orthonormality 0.9356E-15 1203s Minimum/Maximum MO magnitude 0.5751E+00 0.9988E+00 1203s 7 OT DIIS 0.80E-01 0.9 0.00000010 -17.2791389219 -3.89E-07 1203s 1203s *** SCF run converged in 7 steps *** 1203s 1203s 1203s Electronic density on regular grids: -8.0000579312 -0.0000579312 1203s Core density on regular grids: 7.9999999998 -0.0000000002 1203s Total charge density on r-space grids: -0.0000579313 1203s Total charge density g-space grids: -0.0000579313 1203s 1203s Overlap energy of the core charge distribution: 0.00000008696883 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 12.89620297430451 1203s Hartree energy: 17.90881305863427 1203s Exchange-correlation energy: -4.25126449594205 1203s Coulomb Electron-Electron Interaction Energy 1203s - Already included in the total Hartree term 13.73485033543895 1203s 1203s Total energy: -17.27913892194928 1203s 1203s outer SCF iter = 3 RMS gradient = 0.97E-07 energy = -17.2791389219 1203s outer SCF loop converged in 3 iterations or 27 steps 1203s 1203s 1203s The electron density is written in cube file format to the file: 1203s 1203s h2o-ELECTRON_DENSITY-1_0.cube 1203s 1203s Lanczos converged: T threshold: 0.100E-02 1203s Est. extremal eigenvalues: 0.341E+01 0.123E-01 1203s Est. condition number : 0.277E+03 1203s 1203s Order= 3 1203s NS sqrt iter 1 1.00000000 0.871E+00 0.003 20.101 1203s NS sqrt iter 2 1.00000000 0.535E+00 0.001 95.657 1203s NS sqrt iter 3 1.00000000 0.307E+00 0.001 97.336 1203s NS sqrt iter 4 1.00000000 0.212E+00 0.009 10.856 1203s NS sqrt iter 5 1.00000000 0.883E-01 0.012 8.406 1203s NS sqrt iter 6 1.00000000 0.684E-02 0.001 97.336 1203s NS sqrt iter 7 1.00000000 0.433E-05 0.007 13.405 1203s NS sqrt iter 8 1.00000000 0.776E-15 0.001 44.482 1203s Symmetrizing Results 1203s Final NS sqrt iter 8 1.00000000 0.856E-15 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 energy_windows 1203s 5 write_mo_free_results 1203s 4 write_available_results 1203s 3 scf_post_calculation_gpw 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[21012,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-lri/h2o_hfxlr.inp.out 1203s Exchange-correlation energy: -4.25116143134524 1203s 1203s Total energy: -17.27768689405193 1203s 1203s outer SCF iter = 1 RMS gradient = 0.41E-03 energy = -17.2776868941 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : DIIS : direct inversion 1203s in the iterative subspace 1203s using 7 DIIS vectors 1203s safer DIIS on 1203s Preconditioner : FULL_SINGLE_INVERSE : inversion of 1203s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 1203s Precond_solver : DEFAULT 1203s stepsize : 0.08000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 1.1 0.00023257 -17.2776885002 -1.61E-06 1203s 2 OT DIIS 0.80E-01 0.5 0.00015457 -17.2776888292 -3.29E-07 1203s 3 OT DIIS 0.80E-01 0.3 0.00003580 -17.2776890950 -2.66E-07 1203s 4 OT DIIS 0.80E-01 0.9 0.00001637 -17.2776891080 -1.31E-08 1203s 5 OT DIIS 0.80E-01 0.8 0.00000470 -17.2776891109 -2.92E-09 1203s 6 OT DIIS 0.80E-01 0.4 0.00000142 -17.2776891112 -2.69E-10 1203s 7 OT DIIS 0.80E-01 0.4 0.00000046 -17.2776891112 -2.41E-11 1203s 8 OT DIIS 0.80E-01 0.5 0.00000011 -17.2776891112 -2.73E-12 1203s 9 OT DIIS 0.80E-01 0.7 0.00000007 -17.2776891112 -9.95E-14 1203s 1203s *** SCF run converged in 9 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999996970 0.0000003030 1203s Core density on regular grids: 8.0000000000 0.0000000000 1203s Total charge density on r-space grids: 0.0000003031 1203s Total charge density g-space grids: 0.0000003031 1203s 1203s Overlap energy of the core charge distribution: 0.00000008696883 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 12.89743398519080 1203s Hartree energy: 17.90900179530364 1203s Exchange-correlation energy: -4.25123443277986 1203s 1203s Total energy: -17.27768911123143 1203s 1203s outer SCF iter = 2 RMS gradient = 0.65E-07 energy = -17.2776891112 1203s outer SCF loop converged in 2 iterations or 19 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s KERNEL| Long range HFX approximation 1203s KERNEL| LRI approximation of transition density 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 100 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 tddfpt_init_ground_state_mos 1203s 5 tddfpt_init_mos 1203s 4 tddfpt 1203s 3 qs_energies_properties 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[39042,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-lri/h2o_t01.inp.out 1203s Hartree energy: 17.97994652455572 1203s Exchange-correlation energy: -3.26650924429561 1203s Hartree-Fock Exchange energy: -0.98982587440667 1203s 1203s Total energy: -17.23300317405215 1203s 1203s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : DIIS : direct inversion 1203s in the iterative subspace 1203s using 7 DIIS vectors 1203s safer DIIS on 1203s Preconditioner : FULL_SINGLE_INVERSE : inversion of 1203s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 1203s Precond_solver : DEFAULT 1203s stepsize : 0.08000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.4 0.00002264 -17.2330032078 -3.38E-08 1203s 2 OT DIIS 0.80E-01 0.4 0.00001635 -17.2330032111 -3.24E-09 1203s 3 OT DIIS 0.80E-01 0.2 0.00000348 -17.2330032147 -3.62E-09 1203s 4 OT DIIS 0.80E-01 0.4 0.00000135 -17.2330032148 -1.43E-10 1203s 5 OT DIIS 0.80E-01 0.3 0.00000069 -17.2330032149 -2.31E-11 1203s 1203s *** SCF run converged in 5 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999989495 0.0000010505 1203s Core density on regular grids: 8.0000000661 0.0000000661 1203s Total charge density on r-space grids: 0.0000011167 1203s Total charge density g-space grids: 0.0000011167 1203s 1203s Overlap energy of the core charge distribution: 0.00000008696883 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 12.87627358536756 1203s Hartree energy: 17.97995960975999 1203s Exchange-correlation energy: -3.26651689459285 1203s Hartree-Fock Exchange energy: -0.98982905644109 1203s 1203s Total energy: -17.23300321485238 1203s 1203s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 1203s outer SCF loop converged in 2 iterations or 15 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s KERNEL| Short range HFX approximation 1203s KERNEL| Long range HFX approximation 1203s KERNEL| LRI approximation of transition density 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 100 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 tddfpt_init_ground_state_mos 1203s 5 tddfpt_init_mos 1203s 4 tddfpt 1203s 3 qs_energies_properties 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[18592,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-tddfpt-lri/h2o_t02.inp.out 1203s Hartree energy: 17.97994652455571 1203s Exchange-correlation energy: -3.26650924429561 1203s Hartree-Fock Exchange energy: -0.98982587440667 1203s 1203s Total energy: -17.23300317405215 1203s 1203s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : DIIS : direct inversion 1203s in the iterative subspace 1203s using 7 DIIS vectors 1203s safer DIIS on 1203s Preconditioner : FULL_SINGLE_INVERSE : inversion of 1203s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 1203s Precond_solver : DEFAULT 1203s stepsize : 0.08000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT DIIS 0.80E-01 0.5 0.00002264 -17.2330032078 -3.38E-08 1203s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 1203s 3 OT DIIS 0.80E-01 0.5 0.00000348 -17.2330032147 -3.62E-09 1203s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 1203s 5 OT DIIS 0.80E-01 0.2 0.00000069 -17.2330032149 -2.31E-11 1203s 1203s *** SCF run converged in 5 steps *** 1203s 1203s 1203s Electronic density on regular grids: -7.9999989495 0.0000010505 1203s Core density on regular grids: 8.0000000661 0.0000000661 1203s Total charge density on r-space grids: 0.0000011167 1203s Total charge density g-space grids: 0.0000011167 1203s 1203s Overlap energy of the core charge distribution: 0.00000008696883 1203s Self energy of the core charge distribution: -43.83289054591484 1203s Core Hamiltonian energy: 12.87627358536756 1203s Hartree energy: 17.97995960976001 1203s Exchange-correlation energy: -3.26651689459285 1203s Hartree-Fock Exchange energy: -0.98982905644109 1203s 1203s Total energy: -17.23300321485238 1203s 1203s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 1203s outer SCF loop converged in 2 iterations or 15 steps 1203s 1203s 1203s ******************************************************************************* 1203s ** ** 1203s ** ######## ####### ####### ######## ####### ######## ** 1203s ** ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ###### ####### ## ** 1203s ** ## ## ## ## ## ## ## ## ** 1203s ** ## ####### ####### ## ## ## ** 1203s ** ** 1203s ******************************************************************************* 1203s KERNEL| FULL 1203s KERNEL| Short range HFX approximation 1203s KERNEL| Long range HFX approximation 1203s KERNEL| LRI approximation of transition density 1203s KERNEL| Spin symmetry of excitations Singlet 1203s TDDFPT| Number of states calculated 2 1203s TDDFPT| Number of Davidson iterations 100 1203s TDDFPT| Davidson iteration convergence 0.367E-08 1203s TDDFPT| Max. number of Krylov space vectors 5000 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 tddfpt_init_ground_state_mos 1203s 5 tddfpt_init_mos 1203s 4 tddfpt 1203s 3 qs_energies_properties 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[16860,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out 1203s 1203s Total Electron Density at R=0: 0.000700 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 157 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 295 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[44147,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 175 1203s 1203s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 1203s *** requested without use of a truncated or shortrange potential. This *** 1203s *** may lead to unphysical total energies. Use a truncated potential to *** 1203s *** avoid possible problems. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 1 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 312 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[47505,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 175 1203s 1203s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 1203s *** requested without use of a truncated or shortrange potential. This *** 1203s *** may lead to unphysical total energies. Use a truncated potential to *** 1203s *** avoid possible problems. *** 1203s 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Number of periodic image cells considered: 1 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 312 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[11745,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 4 3.500 1.143 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 3 3.500 0.857 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 151 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908733 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 290 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[1976,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp.out 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 4 3.500 1.143 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 3 3.500 0.857 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 151 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908733 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 290 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s ./do_regtest: line 1154: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..///tools/regtesting/timings.py: No such file or directory 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[29508,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp.out 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 4 3.500 1.143 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 3 3.500 0.857 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 151 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908733 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 290 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[57681,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp.out 1203s 1 0 2.000 -0.854537 -23.253146 1203s 1203s 1 1 4.000 -0.316209 -8.604478 1203s 1203s 1203s Total Electron Density at R=0: 0.000700 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.149078E-02 -0.421768119659 1203s 2 0.158985E-03 -0.421770410464 1203s 3 0.201232E-07 -0.421770436813 1203s 1203s Energy components [Hartree] Total Energy :: -0.421770436813 1203s Band Energy :: -0.187876005204 1203s Kinetic Energy :: 0.476369521487 1203s Potential Energy :: -0.898139958300 1203s Virial (-V/T) :: 1.885385016858 1203s Core Energy :: -0.480186100695 1203s XC Energy :: -0.251990234358 1203s Coulomb Energy :: 0.310405898241 1203s Total Pseudopotential Energy :: -0.973216066998 1203s Local Pseudopotential Energy :: -0.973216066998 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.166604448159 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.187876 -5.112366 1203s 1203s 1203s Total Electron Density at R=0: 0.222832 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 8.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 150 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581622 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 289 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[44394,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_1.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[21089,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_2.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[11435,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_3.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[30455,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_4.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[37201,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_5.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[36579,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_6.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[41871,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_7.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[52154,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_8.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[2246,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/htest_9.inp.out 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[55620,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_1.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[35222,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_2.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[29613,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_3.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[3410,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_4.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[1602,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_5.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[6992,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_6.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[49139,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_7.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[47677,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_8.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[34525,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hirshfeld/hlsd_9.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 4 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Spin 2 1203s 1203s Number of electrons: 3 1203s Number of occupied orbitals: 3 1203s Number of molecular orbitals: 3 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[18209,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gpw-2-1/H2O-2.inp.out 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVT 1203s MD_PAR| Number of time steps 3 1203s MD_PAR| Time step [fs] 0.100000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 H2O-2-pos-1.xyz 1203s MD_PAR| Velocities 1 H2O-2-vel-1.xyz 1203s MD_PAR| Energies 1 H2O-2-1.ener 1203s MD_PAR| Dump 20 H2O-2-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 1203s ROT| x -0.000000000000 0.000000000000 1.000000000000 1203s ROT| y 1.000000000000 0.000000000000 0.000000000000 1203s ROT| z 0.000000000000 1.000000000000 0.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 3 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 6 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s THERMOSTAT| Thermostat information for PARTICLES 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.475022301493E-03 1203s THERMOSTAT| End of thermostat information for PARTICLES 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 300.000000 1203s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[44836,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gpw-2-1/H2O-3.inp.out 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVT 1203s MD_PAR| Number of time steps 3 1203s MD_PAR| Time step [fs] 0.100000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 H2O-3-pos-1.xyz 1203s MD_PAR| Velocities 1 H2O-3-vel-1.xyz 1203s MD_PAR| Energies 1 H2O-3-1.ener 1203s MD_PAR| Dump 20 H2O-3-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 1203s ROT| x -0.000000000000 0.000000000000 1.000000000000 1203s ROT| y 1.000000000000 0.000000000000 0.000000000000 1203s ROT| z 0.000000000000 1.000000000000 0.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 3 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 0 1203s DOF| Degrees of freedom 9 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s THERMOSTAT| Thermostat information for PARTICLES 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.427520071344E-02 1203s THERMOSTAT| End of thermostat information for PARTICLES 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 300.000000 1203s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[16847,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gpw-2-1/H2O-4.inp.out 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVT 1203s MD_PAR| Number of time steps 3 1203s MD_PAR| Time step [fs] 0.100000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 H2O-4-pos-1.xyz 1203s MD_PAR| Velocities 1 H2O-4-vel-1.xyz 1203s MD_PAR| Energies 1 H2O-4-1.ener 1203s MD_PAR| Dump 20 H2O-4-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 1203s ROT| x -0.000000000000 0.000000000000 1.000000000000 1203s ROT| y 1.000000000000 0.000000000000 0.000000000000 1203s ROT| z 0.000000000000 1.000000000000 0.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 3 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 0 1203s DOF| Degrees of freedom 9 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s THERMOSTAT| Thermostat information for PARTICLES 1203s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 1203s THERMOSTAT| Nose-Hoover-Chain length 3 1203s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 1203s THERMOSTAT| Order of Yoshida integrator 3 1203s THERMOSTAT| Number of multiple time steps 2 1203s THERMOSTAT| Initial potential energy 0.000000000000E+00 1203s THERMOSTAT| Initial kinetic energy 0.142506690448E-02 1203s THERMOSTAT| End of thermostat information for PARTICLES 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 300.000000 1203s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[36706,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gpw-2-1/ZrO.inp.out 1203s Local Pseudopotential Energy :: -39.522372330173 1203s Nonlocal Pseudopotential Energy :: 1.305253511666 1203s Confinement :: 0.345035358268 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.854038 -23.239545 1203s 1203s 1 1 4.000 -0.318521 -8.667392 1203s 1203s 1203s Total Electron Density at R=0: 0.000667 1203s 1203s Guess for atomic kind: Zr 1203s 1203s Electronic structure 1203s Total number of core electrons 28.00 1203s Total number of valence electrons 12.00 1203s Total number of electrons 40.00 1203s Multiplicity not specified 1203s S [ 2.00 2.00 2.00] 2.00 2.00 1203s P [ 6.00 6.00] 6.00 1203s D [ 10.00] 2.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.326907 -46.767745338272 1203s 2 0.870104E-01 -46.777326256250 1203s 3 0.410901E-02 -46.778273839709 1203s 4 0.273594E-04 -46.778277287650 1203s 5 0.713459E-07 -46.778277287775 1203s 1203s Energy components [Hartree] Total Energy :: -46.778277287775 1203s Band Energy :: -11.748348353510 1203s Kinetic Energy :: 14.727454911760 1203s Potential Energy :: -61.505732199535 1203s Virial (-V/T) :: 4.176263486668 1203s Core Energy :: -77.965312007774 1203s XC Energy :: -5.570633118324 1203s Coulomb Energy :: 36.757667838323 1203s Total Pseudopotential Energy :: -92.806566327031 1203s Local Pseudopotential Energy :: -96.803109115871 1203s Nonlocal Pseudopotential Energy :: 3.996542788841 1203s Confinement :: 1.137994074966 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -2.025682 -55.121602 1203s 2 0 2.000 -0.136168 -3.705316 1203s 1203s 1 1 6.000 -1.198036 -32.600205 1203s 1203s 1 2 2.000 -0.118218 -3.216877 1203s 1203s 1203s Total Electron Density at R=0: 0.000073 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 18 19.313 0.932 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[4082,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-polar/H2O_md_polar.inp.out 1203s max_scf: 30 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVE 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 298.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 H2O_md_polar-pos-1.xyz 1203s MD_PAR| Velocities 1 H2O_md_polar-vel-1.xyz 1203s MD_PAR| Energies 1 H2O_md_polar-1.ener 1203s MD_PAR| Dump 1 H2O_md_polar-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 4.12867830046E+03 7.74007471451E+03 1.18687530150E+04 1203s ROT| x -0.000000000000 0.000000000000 1.000000000000 1203s ROT| y 1.000000000000 0.000000000000 0.000000000000 1203s ROT| z 0.000000000000 1.000000000000 0.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 3 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 6 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 298.000000 1203s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[33560,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.497774E-02 -0.440470777904 1203s 2 0.516238E-03 -0.440493795729 1203s 3 0.307719E-06 -0.440494045738 1203s 1203s Energy components [Hartree] Total Energy :: -0.440494045738 1203s Band Energy :: -0.215736329693 1203s Kinetic Energy :: 0.456830357587 1203s Potential Energy :: -0.897324403325 1203s Virial (-V/T) :: 1.964239872464 1203s Core Energy :: -0.495481664059 1203s XC Energy :: -0.243712072051 1203s Coulomb Energy :: 0.298699690372 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.215736 -5.870484 1203s 1203s 1203s Total Electron Density at R=0: 0.262281 1203s 1203s Guess for atomic kind: H_LINK 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.497774E-02 -0.440470777904 1203s 2 0.516238E-03 -0.440493795729 1203s 3 0.307719E-06 -0.440494045738 1203s 1203s Energy components [Hartree] Total Energy :: -0.440494045738 1203s Band Energy :: -0.215736329693 1203s Kinetic Energy :: 0.456830357587 1203s Potential Energy :: -0.897324403325 1203s Virial (-V/T) :: 1.964239872464 1203s Core Energy :: -0.495481664059 1203s XC Energy :: -0.243712072051 1203s Coulomb Energy :: 0.298699690372 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.215736 -5.870484 1203s 1203s 1203s Total Electron Density at R=0: 0.262281 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 34 34.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[54453,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out 1203s ** Calculation Started.. ** 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s 1203s Translating the system in order to center the QM fragment in the QM box. 1203s 1203s 1203s MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Element X Y Z Z(eff) Mass 1203s 1 1 C 6 5.241500 6.537000 3.963500 4.0000 12.0107 1203s 2 1 C 6 4.758500 5.854000 5.147500 4.0000 12.0107 1203s 3 1 C 6 5.241500 4.487000 5.147500 4.0000 12.0107 1203s 4 1 C 6 4.758500 3.803000 6.331500 4.0000 12.0107 1203s 5 2 H 1 6.330500 6.537000 3.963500 1.0000 1.0079 1203s 6 2 H 1 4.878500 7.564000 3.963500 1.0000 1.0079 1203s 7 2 H 1 5.121500 6.367000 6.036500 1.0000 1.0079 1203s 8 2 H 1 3.669500 5.854000 5.147500 1.0000 1.0079 1203s 9 2 H 1 6.330500 4.487000 5.147500 1.0000 1.0079 1203s 10 2 H 1 4.878500 3.973000 4.258500 1.0000 1.0079 1203s 11 2 H 1 5.121500 4.317000 7.220500 1.0000 1.0079 1203s 12 2 H 1 3.669500 3.803000 6.331500 1.0000 1.0079 1203s 13 3 H 1 4.758500 5.854000 2.779500 1.0000 1.0079 1203s 14 3 H 1 5.241500 2.436000 6.331500 1.0000 1.0079 1203s 1203s 1203s 1203s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Name X Y Z q(eff) Mass 1203s 1 1 CTL3 5.241500 8.588000 0.411500 0.0000 12.0107 1203s 2 2 HAL3 6.330500 8.588000 0.411500 0.0000 1.0079 1203s 3 2 HAL3 4.878500 9.615000 0.411500 0.0000 1.0079 1203s 4 2 HAL3 4.878500 8.075000 -0.477500 0.0000 1.0079 1203s 5 3 CTL2 4.758500 7.904000 1.595500 0.0000 12.0107 1203s 6 4 HAL2 5.121500 8.418000 2.484500 0.0000 1.0079 1203s 7 4 HAL2 3.669500 7.904000 1.595500 0.0000 1.0079 1203s 8 3 CTL2 5.241500 6.537000 1.595500 0.0000 12.0107 1203s 9 4 HAL2 6.330500 6.537000 1.595500 0.0000 1.0079 1203s 10 4 HAL2 4.878500 6.024000 0.706500 0.0000 1.0079 1203s 11 5 _LNK1_Q 4.758500 5.854000 2.779500 0.0000 12.0107 1203s 12 4 HAL2 5.121500 4.827000 2.779500 0.0000 1.0079 1203s 13 4 HAL2 3.669500 5.854000 2.779500 0.0000 1.0079 1203s 14 6 _QM_CTL 5.241500 6.537000 3.963500 0.0000 12.0107 1203s 15 7 _QM_HAL 6.330500 6.537000 3.963500 0.0000 1.0079 1203s 16 7 _QM_HAL 4.878500 7.564000 3.963500 0.0000 1.0079 1203s 17 6 _QM_CTL 4.758500 5.854000 5.147500 0.0000 12.0107 1203s 18 7 _QM_HAL 5.121500 6.367000 6.036500 0.0000 1.0079 1203s 19 7 _QM_HAL 3.669500 5.854000 5.147500 0.0000 1.0079 1203s 20 6 _QM_CTL 5.241500 4.487000 5.147500 0.0000 12.0107 1203s 21 7 _QM_HAL 6.330500 4.487000 5.147500 0.0000 1.0079 1203s 22 7 _QM_HAL 4.878500 3.973000 4.258500 0.0000 1.0079 1203s 23 6 _QM_CTL 4.758500 3.803000 6.331500 0.0000 12.0107 1203s 24 7 _QM_HAL 5.121500 4.317000 7.220500 0.0000 1.0079 1203s 25 7 _QM_HAL 3.669500 3.803000 6.331500 0.0000 1.0079 1203s 26 8 _LNK2_Q 5.241500 2.436000 6.331500 0.0000 12.0107 1203s 27 4 HAL2 6.330500 2.436000 6.331500 0.0000 1.0079 1203s 28 4 HAL2 4.878500 1.923000 5.441500 0.0000 1.0079 1203s 29 3 CTL2 4.758500 1.753000 7.515500 0.0000 12.0107 1203s 30 4 HAL2 5.121500 2.266000 8.404500 0.0000 1.0079 1203s 31 4 HAL2 3.669500 1.753000 7.515500 0.0000 1.0079 1203s 32 1 CTL3 5.241500 0.386000 7.515500 0.0000 12.0107 1203s 33 2 HAL3 6.330500 0.386000 7.515500 0.0000 1.0079 1203s 34 2 HAL3 4.905500 -0.090000 8.338500 0.0000 1.0079 1203s 35 2 HAL3 4.878500 -0.128000 6.625500 0.0000 1.0079 1203s 1203s 1203s BFGS| Use rational function optimization for step estimation: NO 1203s BFGS| Use model Hessian for initial guess: YES 1203s BFGS| Restart Hessian: NO 1203s BFGS| Trust radius: 0.472 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 5 cp_fm_diag_elpa_base 1203s 4 cp_fm_diag_elpa 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[48770,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp.out 1203s 477 1 Si 17.504075 12.073175 14.788625 0.0000 28.0855 1203s 478 1 Si 20.219525 14.788625 14.788625 0.0000 28.0855 1203s 479 1 Si 17.504075 14.788625 17.504075 0.0000 28.0855 1203s 480 1 Si 20.219525 12.073175 17.504075 0.0000 28.0855 1203s 481 1 Si 16.146350 16.146350 -2.861800 0.0000 28.0855 1203s 482 1 Si 16.146350 18.861800 -0.146350 0.0000 28.0855 1203s 483 1 Si 18.861800 16.146350 -0.146350 0.0000 28.0855 1203s 484 1 Si 18.861800 18.861800 -2.861800 0.0000 28.0855 1203s 485 1 Si 17.504075 17.504075 -1.504075 0.0000 28.0855 1203s 486 1 Si 20.219525 20.219525 -1.504075 0.0000 28.0855 1203s 487 1 Si 17.504075 20.219525 1.211375 0.0000 28.0855 1203s 488 1 Si 20.219525 17.504075 1.211375 0.0000 28.0855 1203s 489 1 Si 16.146350 16.146350 2.569100 0.0000 28.0855 1203s 490 1 Si 16.146350 18.861800 5.284550 0.0000 28.0855 1203s 491 1 Si 18.861800 16.146350 5.284550 0.0000 28.0855 1203s 492 1 Si 18.861800 18.861800 2.569100 0.0000 28.0855 1203s 493 1 Si 17.504075 17.504075 3.926825 0.0000 28.0855 1203s 494 1 Si 20.219525 20.219525 3.926825 0.0000 28.0855 1203s 495 1 Si 17.504075 20.219525 6.642275 0.0000 28.0855 1203s 496 1 Si 20.219525 17.504075 6.642275 0.0000 28.0855 1203s 497 1 Si 16.146350 16.146350 8.000000 0.0000 28.0855 1203s 498 1 Si 16.146350 18.861800 10.715450 0.0000 28.0855 1203s 499 1 Si 18.861800 16.146350 10.715450 0.0000 28.0855 1203s 500 1 Si 18.861800 18.861800 8.000000 0.0000 28.0855 1203s 501 1 Si 17.504075 17.504075 9.357725 0.0000 28.0855 1203s 502 1 Si 20.219525 20.219525 9.357725 0.0000 28.0855 1203s 503 1 Si 17.504075 20.219525 12.073175 0.0000 28.0855 1203s 504 1 Si 20.219525 17.504075 12.073175 0.0000 28.0855 1203s 505 1 Si 16.146350 16.146350 13.430900 0.0000 28.0855 1203s 506 1 Si 16.146350 18.861800 16.146350 0.0000 28.0855 1203s 507 1 Si 18.861800 16.146350 16.146350 0.0000 28.0855 1203s 508 1 Si 18.861800 18.861800 13.430900 0.0000 28.0855 1203s 509 1 Si 17.504075 17.504075 14.788625 0.0000 28.0855 1203s 510 1 Si 20.219525 20.219525 14.788625 0.0000 28.0855 1203s 511 1 Si 17.504075 20.219525 17.504075 0.0000 28.0855 1203s 512 1 Si 20.219525 17.504075 17.504075 0.0000 28.0855 1203s 1203s 1203s Number of electrons: 176 1203s Number of occupied orbitals: 88 1203s Number of molecular orbitals: 88 1203s 1203s Number of orbital functions: 176 1203s Number of independent orbital functions: 176 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : NONE 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.20000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1 OT CG 0.15E+00 0.1 0.02502959 -101.8304279481 -1.02E+02 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 14 cp_fm_diag_elpa_base 1203s 13 cp_fm_diag_elpa 1203s 12 cp_dbcsr_syevd 1203s 11 qs_ot_p2m_diag 1203s 10 qs_ot_get_p 1203s 9 ot_scf_mini 1203s 8 qs_scf_loop_do_ot 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[37732,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp.out 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 4 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_SINGLE : diagonalization based 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.20000000 1203s ortho_irac : POLY irac_degree : 4 1203s max_irac : 50 eps_irac : 0.10000E-09 1203s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 1203s on_the_fly_loc : F 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 make_full_single 1203s 6 make_preconditioner 1203s 5 prepare_preconditioner 1203s 4 init_scf_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[59130,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-ot-refine-3/o2_ot_refine_4.inp.out 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 1 1203s - Atoms: 2 1203s - Shell sets: 4 1203s - Shells: 10 1203s - Primitive Cartesian functions: 10 1203s - Cartesian basis functions: 28 1203s - Spherical basis functions: 26 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 4 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Spin 1 1203s 1203s Number of electrons: 7 1203s Number of occupied orbitals: 7 1203s Number of molecular orbitals: 7 1203s 1203s Spin 2 1203s 1203s Number of electrons: 5 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 5 1203s 1203s Number of orbital functions: 26 1203s Number of independent orbital functions: 26 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_SINGLE : diagonalization based 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.20000000 1203s ortho_irac : POLY irac_degree : 4 1203s max_irac : 50 eps_irac : 0.10000E-09 1203s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 1203s on_the_fly_loc : F 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 make_full_single 1203s 6 make_preconditioner 1203s 5 prepare_preconditioner 1203s 4 init_scf_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[10248,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-md-lgvregion/langevin_regions-1.inp.out 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s LD| Parameters for Langevin dynamics 1203s LD| Gamma [1/fs] 1.000E-02 1203s LD| Noisy Gamma [1/fs] 0.000E+00 1203s LD| Shadow Gamma [1/fs] 0.000E+00 1203s LD| Variance [a.u.] 9.500E-06 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type LANGEVIN 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 langevin_regions-1-pos-1.xyz 1203s MD_PAR| Velocities 1 langevin_regions-1-vel-1.xyz 1203s MD_PAR| Energies 1 langevin_regions-1-1.ener 1203s MD_PAR| Dump 20 langevin_regions-1-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 1203s ROT| x 1.000000000000 0.000000000000 0.000000000000 1203s ROT| y -0.000000000000 1.000000000000 0.000000000000 1203s ROT| z 0.000000000000 -0.000000000000 1.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 6 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 15 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 13826654.601093 1203s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 16 1203s Number of occupied orbitals: 8 1203s Number of molecular orbitals: 8 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24340,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-md-lgvregion/langevin_regions-2.inp.out 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s LD| Parameters for Langevin dynamics 1203s LD| Gamma [1/fs] 1.000E-02 1203s LD| Noisy Gamma [1/fs] 0.000E+00 1203s LD| Shadow Gamma [1/fs] 0.000E+00 1203s LD| Variance [a.u.] 9.500E-06 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type LANGEVIN 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 langevin_regions-2-pos-1.xyz 1203s MD_PAR| Velocities 1 langevin_regions-2-vel-1.xyz 1203s MD_PAR| Energies 1 langevin_regions-2-1.ener 1203s MD_PAR| Dump 20 langevin_regions-2-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 1203s ROT| x 1.000000000000 0.000000000000 0.000000000000 1203s ROT| y -0.000000000000 1.000000000000 0.000000000000 1203s ROT| z 0.000000000000 -0.000000000000 1.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 6 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 15 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 13826654.601093 1203s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 16 1203s Number of occupied orbitals: 8 1203s Number of molecular orbitals: 8 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[2436,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-md-lgvregion/langevin_regions-3.inp.out 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s LD| Parameters for Langevin dynamics 1203s LD| Gamma [1/fs] 1.000E-02 1203s LD| Noisy Gamma [1/fs] 0.000E+00 1203s LD| Shadow Gamma [1/fs] 0.000E+00 1203s LD| Variance [a.u.] 9.500E-06 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type LANGEVIN 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 langevin_regions-3-pos-1.xyz 1203s MD_PAR| Velocities 1 langevin_regions-3-vel-1.xyz 1203s MD_PAR| Energies 1 langevin_regions-3-1.ener 1203s MD_PAR| Dump 20 langevin_regions-3-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 1203s ROT| x 1.000000000000 0.000000000000 0.000000000000 1203s ROT| y -0.000000000000 1.000000000000 0.000000000000 1203s ROT| z 0.000000000000 -0.000000000000 1.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 6 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 15 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 13826654.601093 1203s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 16 1203s Number of occupied orbitals: 8 1203s Number of molecular orbitals: 8 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[25046,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-md-lgvregion/langevin_regions-4.inp.out 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s LD| Parameters for Langevin dynamics 1203s LD| Gamma [1/fs] 1.000E-02 1203s LD| Noisy Gamma [1/fs] 0.000E+00 1203s LD| Shadow Gamma [1/fs] 0.000E+00 1203s LD| Variance [a.u.] 9.500E-06 1203s 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type LANGEVIN 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Constraints activated 1203s MD_PAR| Tolerance for shake 0.000001 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 langevin_regions-4-pos-1.xyz 1203s MD_PAR| Velocities 1 langevin_regions-4-vel-1.xyz 1203s MD_PAR| Energies 1 langevin_regions-4-1.ener 1203s MD_PAR| Dump 20 langevin_regions-4-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 1203s ROT| x 1.000000000000 0.000000000000 0.000000000000 1203s ROT| y -0.000000000000 1.000000000000 0.000000000000 1203s ROT| z 0.000000000000 -0.000000000000 1.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 6 1203s DOF| Number of intramolecular constraints 9 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 6 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] -0.000000 1203s MD_VEL| COM velocity 0.2000000000 0.0000000000 0.0000000000 1203s 1203s Number of electrons: 16 1203s Number of occupied orbitals: 8 1203s Number of molecular orbitals: 8 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 eigensolver 1203s 7 qs_scf_new_mos 1203s 6 scf_env_do_scf_inner_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[19438,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QMMM/QS/regtest-4/acn-qmmm-re.inp.out 1203s Extrapolation method: initial_guess 1203s 1203s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 1203s and electronic configurations assigned to each atomic kind 1203s 1203s Guess for atomic kind: Cl 1203s 1203s Electronic structure 1203s Total number of core electrons 10.00 1203s Total number of valence electrons 7.00 1203s Total number of electrons 17.00 1203s Multiplicity not specified 1203s S [ 2.00 2.00] 2.00 1203s P [ 6.00] 5.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.345173E-01 -14.777315788984 1203s 2 0.161346E-01 -14.777412910040 1203s 3 0.218800E-02 -14.777490704893 1203s 4 0.173505E-04 -14.777492192741 1203s 5 0.157521E-07 -14.777492192829 1203s 1203s Energy components [Hartree] Total Energy :: -14.777492192829 1203s Band Energy :: -2.975602368747 1203s Kinetic Energy :: 5.567557638790 1203s Potential Energy :: -20.345049831619 1203s Virial (-V/T) :: 3.654214496114 1203s Core Energy :: -24.680659830341 1203s XC Energy :: -2.742629685171 1203s Coulomb Energy :: 12.645797322683 1203s Total Pseudopotential Energy :: -30.307482167351 1203s Local Pseudopotential Energy :: -33.457119573350 1203s Nonlocal Pseudopotential Energy :: 3.149637405999 1203s Confinement :: 0.592646982192 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.741539 -20.178313 1203s 1203s 1 1 5.000 -0.298505 -8.122726 1203s 1203s 1203s Total Electron Density at R=0: 0.000051 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 8 7.000 1.143 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_SINGLE : diagonalization based 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.20000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s Decoupling Energy: 0.3772540594 1203s Recoupling Energy: -0.0544403631 1203s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 make_full_single 1203s 6 make_preconditioner 1203s 5 prepare_preconditioner 1203s 4 init_scf_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[46216,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QMMM/QS/regtest-4/acn-conn-1.inp.out 1203s Potential Energy :: -16.296692923336 1203s Virial (-V/T) :: 2.414140796129 1203s Core Energy :: -15.541752806524 1203s XC Energy :: -2.162895814045 1203s Coulomb Energy :: 8.158470393585 1203s Total Pseudopotential Energy :: -22.329540814939 1203s Local Pseudopotential Energy :: -23.278432609573 1203s Nonlocal Pseudopotential Energy :: 0.948891794635 1203s Confinement :: 0.372733120618 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -0.663798 -18.062862 1203s 1203s 1 1 3.000 -0.242819 -6.607433 1203s 1203s 1203s Total Electron Density at R=0: 0.000098 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.440266E-02 -0.423513531970 1203s 2 0.325828E-03 -0.423525175186 1203s 3 0.252148E-04 -0.423525335541 1203s 4 0.637775E-08 -0.423525336420 1203s 1203s Energy components [Hartree] Total Energy :: -0.423525336420 1203s Band Energy :: -0.195262559383 1203s Kinetic Energy :: 0.470173284674 1203s Potential Energy :: -0.893698621094 1203s Virial (-V/T) :: 1.900785625696 1203s Core Energy :: -0.479699819139 1203s XC Energy :: -0.247097449670 1203s Coulomb Energy :: 0.303271932388 1203s Total Pseudopotential Energy :: -0.967738859557 1203s Local Pseudopotential Energy :: -0.967738859557 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.178657557441 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.195263 -5.313364 1203s 1203s 1203s Total Electron Density at R=0: 0.240075 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 150 150.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s Decoupling Energy: 6.1299097402 1203s Recoupling Energy: -4.5381937612 1203s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[22859,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-all-electron/H2O-xrd.inp.out 1203s GENERATE| Preliminary Number of Bonds generated: 0 1203s GENERATE| Achieved consistency in connectivity generation. 1203s 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 8 1203s - Shells: 10 1203s - Primitive Cartesian functions: 19 1203s - Cartesian basis functions: 19 1203s - Spherical basis functions: 18 1203s 1203s Maximum angular momentum of the orbital basis functions: 2 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 5 1203s 1203s Number of orbital functions: 18 1203s Number of independent orbital functions: 18 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[8786,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-all-electron/H2O-rhotot-cube.inp.out 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 8 1203s - Shells: 10 1203s - Primitive Cartesian functions: 19 1203s - Cartesian basis functions: 19 1203s - Spherical basis functions: 18 1203s 1203s Maximum angular momentum of the orbital basis functions: 2 1203s 1203s 1203s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Element X Y Z Z(eff) Mass 1203s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 1203s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 1203s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 1203s 1203s 1203s REQUESTED STRUCTURE DATA 1203s 1203s Distance vector r(i,j) between the atom i and j in ANGSTROM 1203s 1203s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 1203s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 1203s 1203s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 1203s 1203s a(2,1,3) = 101.673 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 5 1203s 1203s Number of orbital functions: 18 1203s Number of independent orbital functions: 18 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[27839,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-all-electron/NO2-rhotot-cube.inp.out 1203s Core Energy :: -73.734880040571 1203s XC Energy :: -6.168828870843 1203s Coulomb Energy :: 25.910766783236 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -13.995228 -380.829529 1203s 2 0 2.000 -0.657710 -17.897190 1203s 1203s 1 1 3.000 -0.244890 -6.663808 1203s 1203s 1203s Total Electron Density at R=0: 192.807191 1203s 1203s Guess for atomic kind: O 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 8.00 1203s Total number of electrons 8.00 1203s Multiplicity not specified 1203s S 2.00 2.00 1203s P 4.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.655772 -74.365044926440 1203s 2 0.591398 -74.373070150969 1203s 3 0.314610E-02 -74.426128066435 1203s 4 0.143414E-03 -74.426129509314 1203s 5 0.146717E-07 -74.426129512300 1203s 1203s Energy components [Hartree] Total Energy :: -74.426129512300 1203s Band Energy :: -40.441471787741 1203s Kinetic Energy :: 74.391638252451 1203s Potential Energy :: -148.817767764751 1203s Virial (-V/T) :: 2.000463644311 1203s Core Energy :: -103.093738293064 1203s XC Energy :: -7.797708756802 1203s Coulomb Energy :: 36.465317537566 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 12 11.500 1.043 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 11 11.500 0.957 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24398,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-all-electron/H2O-rho_hard_approx-cube.inp.out 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 8 1203s - Shells: 10 1203s - Primitive Cartesian functions: 19 1203s - Cartesian basis functions: 19 1203s - Spherical basis functions: 18 1203s 1203s Maximum angular momentum of the orbital basis functions: 2 1203s 1203s 1203s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Element X Y Z Z(eff) Mass 1203s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 1203s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 1203s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 1203s 1203s 1203s REQUESTED STRUCTURE DATA 1203s 1203s Distance vector r(i,j) between the atom i and j in ANGSTROM 1203s 1203s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 1203s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 1203s 1203s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 1203s 1203s a(2,1,3) = 101.673 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 5 1203s 1203s Number of orbital functions: 18 1203s Number of independent orbital functions: 18 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[30044,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-all-electron/NO2-rho_hard_approx-cube.inp.out 1203s Core Energy :: -73.734880040571 1203s XC Energy :: -6.168828870843 1203s Coulomb Energy :: 25.910766783236 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -13.995228 -380.829529 1203s 2 0 2.000 -0.657710 -17.897190 1203s 1203s 1 1 3.000 -0.244890 -6.663808 1203s 1203s 1203s Total Electron Density at R=0: 192.807191 1203s 1203s Guess for atomic kind: O 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 8.00 1203s Total number of electrons 8.00 1203s Multiplicity not specified 1203s S 2.00 2.00 1203s P 4.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.655772 -74.365044926440 1203s 2 0.591398 -74.373070150969 1203s 3 0.314610E-02 -74.426128066435 1203s 4 0.143414E-03 -74.426129509314 1203s 5 0.146717E-07 -74.426129512300 1203s 1203s Energy components [Hartree] Total Energy :: -74.426129512300 1203s Band Energy :: -40.441471787741 1203s Kinetic Energy :: 74.391638252451 1203s Potential Energy :: -148.817767764751 1203s Virial (-V/T) :: 2.000463644311 1203s Core Energy :: -103.093738293064 1203s XC Energy :: -7.797708756802 1203s Coulomb Energy :: 36.465317537566 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 12 11.500 1.043 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 11 11.500 0.957 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[57537,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gapw-2/NO2-ROKS.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -13.995228 -380.829529 1203s 2 0 2.000 -0.657710 -17.897190 1203s 1203s 1 1 3.000 -0.244890 -6.663808 1203s 1203s 1203s Total Electron Density at R=0: 192.807191 1203s 1203s Guess for atomic kind: O 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 8.00 1203s Total number of electrons 8.00 1203s Multiplicity not specified 1203s S 2.00 2.00 1203s P 4.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.655772 -74.365044926440 1203s 2 0.591398 -74.373070150969 1203s 3 0.314610E-02 -74.426128066435 1203s 4 0.143414E-03 -74.426129509314 1203s 5 0.146717E-07 -74.426129512300 1203s 1203s Energy components [Hartree] Total Energy :: -74.426129512300 1203s Band Energy :: -40.441471787741 1203s Kinetic Energy :: 74.391638252451 1203s Potential Energy :: -148.817767764751 1203s Virial (-V/T) :: 2.000463644311 1203s Core Energy :: -103.093738293064 1203s XC Energy :: -7.797708756802 1203s Coulomb Energy :: 36.465317537566 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 12 11.500 1.043 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 11 11.500 0.957 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 12 cp_fm_diag_elpa_base 1203s 11 cp_fm_diag_elpa 1203s 10 do_roks_diag 1203s 9 qs_scf_new_mos 1203s 8 scf_env_do_scf_inner_loop 1203s 7 scf_env_do_scf 1203s 6 qs_energies 1203s 5 qs_forces 1203s 4 cp_eval_at 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[44370,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gapw-2/H2-pbe-restart-run.inp.out 1203s 1203s Number of electrons: 1 1203s Number of occupied orbitals: 1 1203s Number of molecular orbitals: 1 1203s 1203s Spin 2 1203s 1203s Number of electrons: 0 1203s Number of occupied orbitals: 0 1203s Number of molecular orbitals: 0 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 1203s and electronic configurations assigned to each atomic kind 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.835280E-02 -0.445273676984 1203s 2 0.807456E-03 -0.445370735705 1203s 3 0.974519E-04 -0.445373223017 1203s 4 0.128612E-06 -0.445373248884 1203s 1203s Energy components [Hartree] Total Energy :: -0.445373248884 1203s Band Energy :: -0.233121027105 1203s Kinetic Energy :: 0.424055116707 1203s Potential Energy :: -0.869428365590 1203s Virial (-V/T) :: 2.050272078646 1203s Core Energy :: -0.495782636313 1203s XC Energy :: -0.232278681357 1203s Coulomb Energy :: 0.282688068786 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.233121 -6.343546 1203s 1203s 1203s Total Electron Density at R=0: 0.244200 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 1 1.000 1.000 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 0 1.000 0.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[3125,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp.out 1203s Number of electrons: 0 1203s Number of occupied orbitals: 0 1203s Number of molecular orbitals: 0 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s *** WARNING in qs_initial_guess.F:303 :: User requested to restart the *** 1203s *** wavefunction from the file named: H2-pbe.restart. This file does not *** 1203s *** exist. Please check the existence of the file or change properly the *** 1203s *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** 1203s *** using ATOMIC GUESS. *** 1203s 1203s 1203s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 1203s and electronic configurations assigned to each atomic kind 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.835280E-02 -0.445273676984 1203s 2 0.807456E-03 -0.445370735705 1203s 3 0.974519E-04 -0.445373223017 1203s 4 0.128612E-06 -0.445373248884 1203s 1203s Energy components [Hartree] Total Energy :: -0.445373248884 1203s Band Energy :: -0.233121027105 1203s Kinetic Energy :: 0.424055116707 1203s Potential Energy :: -0.869428365590 1203s Virial (-V/T) :: 2.050272078646 1203s Core Energy :: -0.495782636313 1203s XC Energy :: -0.232278681357 1203s Coulomb Energy :: 0.282688068786 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.233121 -6.343546 1203s 1203s 1203s Total Electron Density at R=0: 0.244200 1203s 1203s Spin 1 1203s Re-scaling the density matrix to get the right number of electrons for spin 1 1203s # Electrons Trace(P) Scaling factor 1203s 1 1.000 1.000 1203s 1203s Spin 2 1203s Re-scaling the density matrix to get the right number of electrons for spin 2 1203s # Electrons Trace(P) Scaling factor 1203s 0 1.000 0.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[20877,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-mp2-1/H2O-01.inp.out 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 1203s *** available. The full set of unoccupied MOs will be used. Use *** 1203s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 1203s *** warning. *** 1203s 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 18 1203s - Shells: 19 1203s - Primitive Cartesian functions: 31 1203s - Cartesian basis functions: 43 1203s - Spherical basis functions: 41 1203s 1203s Maximum angular momentum of the orbital basis functions: 2 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1000 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s added MOs 36 1000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MP2| using direct canonical MP2 1203s 1203s 1203s Number of electrons: 10 1203s Number of occupied orbitals: 5 1203s Number of molecular orbitals: 41 1203s 1203s Number of orbital functions: 41 1203s Number of independent orbital functions: 41 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[653,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-mp2-1/Li.inp.out 1203s 1203s *** WARNING in qs_environment.F:1590 :: More ADDED_MOs requested for beta *** 1203s *** spin than available. *** 1203s 1203s 1203s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 1203s *** available. The full set of unoccupied MOs will be used. Use *** 1203s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 1203s *** warning. *** 1203s 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 1 1203s - Atoms: 1 1203s - Shell sets: 9 1203s - Shells: 13 1203s - Primitive Cartesian functions: 16 1203s - Cartesian basis functions: 45 1203s - Spherical basis functions: 39 1203s 1203s Maximum angular momentum of the orbital basis functions: 3 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1000 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-05 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s added MOs 37 38 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s MP2| using direct canonical MP2 1203s 1203s 1203s Spin 1 1203s 1203s Number of electrons: 2 1203s Number of occupied orbitals: 2 1203s Number of molecular orbitals: 39 1203s 1203s Spin 2 1203s 1203s Number of electrons: 1 1203s Number of occupied orbitals: 1 1203s Number of molecular orbitals: 39 1203s 1203s Number of orbital functions: 39 1203s Number of independent orbital functions: 39 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[28408,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 237 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 368 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[12255,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 239 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 369 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[60664,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 235 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 367 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[56252,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 2.000 -18.744688 -510.068901 1203s 2 0 2.000 -0.849262 -23.109589 1203s 1203s 1 1 4.000 -0.313393 -8.527858 1203s 1203s 1203s Total Electron Density at R=0: 291.748413 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.502404E-02 -0.441325540056 1203s 2 0.522832E-03 -0.441349393639 1203s 3 0.301099E-06 -0.441349654539 1203s 1203s Energy components [Hartree] Total Energy :: -0.441349654539 1203s Band Energy :: -0.216801172801 1203s Kinetic Energy :: 0.454184081902 1203s Potential Energy :: -0.895533736441 1203s Virial (-V/T) :: 1.971741793966 1203s Core Energy :: -0.496336883353 1203s XC Energy :: -0.243413654052 1203s Coulomb Energy :: 0.298400882866 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.216801 -5.899460 1203s 1203s 1203s Total Electron Density at R=0: 0.248919 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 239 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 369 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24317,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-optbas/opt-1.inp.out 1203s Planck constant (h) [J*s] 6.62606896000000E-34 1203s Planck constant (h-bar) [J*s] 1.05457162825177E-34 1203s Elementary charge [C] 1.60217648700000E-19 1203s Electron mass [kg] 9.10938215000000E-31 1203s Electron g factor [ ] -2.00231930436220E+00 1203s Proton mass [kg] 1.67262163700000E-27 1203s Fine-structure constant 7.29735253760000E-03 1203s Rydberg constant [1/m] 1.09737315685270E+07 1203s Avogadro constant [1/mol] 6.02214179000000E+23 1203s Boltzmann constant [J/K] 1.38065040000000E-23 1203s Atomic mass unit [kg] 1.66053878200000E-27 1203s Bohr radius [m] 5.29177208590000E-11 1203s 1203s *** Conversion factors *** 1203s 1203s [u] -> [a.u.] 1.82288848426455E+03 1203s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 1203s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 1203s [a.u.] -> [s] 2.41888432650478E-17 1203s [a.u.] -> [fs] 2.41888432650478E-02 1203s [a.u.] -> [J] 4.35974393937059E-18 1203s [a.u.] -> [N] 8.23872205491840E-08 1203s [a.u.] -> [K] 3.15774647902944E+05 1203s [a.u.] -> [kJ/mol] 2.62549961709828E+03 1203s [a.u.] -> [kcal/mol] 6.27509468713739E+02 1203s [a.u.] -> [Pa] 2.94210107994716E+13 1203s [a.u.] -> [bar] 2.94210107994716E+08 1203s [a.u.] -> [atm] 2.90362800883016E+08 1203s [a.u.] -> [eV] 2.72113838565563E+01 1203s [a.u.] -> [Hz] 6.57968392072181E+15 1203s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 1203s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 1203s 1203s DBCSR| CPU Multiplication driver BLAS (U) 1203s DBCSR| Multrec recursion limit 512 (U) 1203s DBCSR| Multiplication stack size 1000 (D) 1203s DBCSR| Maximum elements for images UNLIMITED (U) 1203s DBCSR| Multiplicative factor virtual images 1 (U) 1203s DBCSR| Use multiplication densification T (D) 1203s DBCSR| Multiplication size stacks 3 (U) 1203s DBCSR| Use memory pool for CPU allocation F (U) 1203s DBCSR| Number of 3D layers SINGLE (U) 1203s DBCSR| Use MPI memory allocation F (U) 1203s DBCSR| Use RMA algorithm F (U) 1203s DBCSR| Use Communication thread T (U) 1203s DBCSR| Communication thread load 83 (D) 1203s DBCSR| MPI: My process id 0 1203s DBCSR| MPI: Number of processes 1 1203s DBCSR| OMP: Current number of threads 2 1203s DBCSR| OMP: Max number of threads 2 1203s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 1203s 1203s BASOPT| Total number of calculations 3 1203s 1203s BASOPT| Content of basis combination 1 1203s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 1203s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 1203s 1203s BASOPT| Content of basis combination 2 1203s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 1203s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 1203s 1203s BASOPT| Content of basis combination 3 1203s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 1203s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 cp_fm_power 1203s 7 overlap_condnum 1203s 6 evaluate_optvals 1203s 5 compute_residuum_vectors 1203s 4 driver_optimization_para_low 1203s 3 driver_para_opt_basis 1203s 2 run_optimize_basis 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[37282,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-optbas/opt-2.inp.out 1203s Planck constant (h) [J*s] 6.62606896000000E-34 1203s Planck constant (h-bar) [J*s] 1.05457162825177E-34 1203s Elementary charge [C] 1.60217648700000E-19 1203s Electron mass [kg] 9.10938215000000E-31 1203s Electron g factor [ ] -2.00231930436220E+00 1203s Proton mass [kg] 1.67262163700000E-27 1203s Fine-structure constant 7.29735253760000E-03 1203s Rydberg constant [1/m] 1.09737315685270E+07 1203s Avogadro constant [1/mol] 6.02214179000000E+23 1203s Boltzmann constant [J/K] 1.38065040000000E-23 1203s Atomic mass unit [kg] 1.66053878200000E-27 1203s Bohr radius [m] 5.29177208590000E-11 1203s 1203s *** Conversion factors *** 1203s 1203s [u] -> [a.u.] 1.82288848426455E+03 1203s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 1203s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 1203s [a.u.] -> [s] 2.41888432650478E-17 1203s [a.u.] -> [fs] 2.41888432650478E-02 1203s [a.u.] -> [J] 4.35974393937059E-18 1203s [a.u.] -> [N] 8.23872205491840E-08 1203s [a.u.] -> [K] 3.15774647902944E+05 1203s [a.u.] -> [kJ/mol] 2.62549961709828E+03 1203s [a.u.] -> [kcal/mol] 6.27509468713739E+02 1203s [a.u.] -> [Pa] 2.94210107994716E+13 1203s [a.u.] -> [bar] 2.94210107994716E+08 1203s [a.u.] -> [atm] 2.90362800883016E+08 1203s [a.u.] -> [eV] 2.72113838565563E+01 1203s [a.u.] -> [Hz] 6.57968392072181E+15 1203s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 1203s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 1203s 1203s DBCSR| CPU Multiplication driver BLAS (U) 1203s DBCSR| Multrec recursion limit 512 (U) 1203s DBCSR| Multiplication stack size 1000 (D) 1203s DBCSR| Maximum elements for images UNLIMITED (U) 1203s DBCSR| Multiplicative factor virtual images 1 (U) 1203s DBCSR| Use multiplication densification T (D) 1203s DBCSR| Multiplication size stacks 3 (U) 1203s DBCSR| Use memory pool for CPU allocation F (U) 1203s DBCSR| Number of 3D layers SINGLE (U) 1203s DBCSR| Use MPI memory allocation F (U) 1203s DBCSR| Use RMA algorithm F (U) 1203s DBCSR| Use Communication thread T (U) 1203s DBCSR| Communication thread load 83 (D) 1203s DBCSR| MPI: My process id 0 1203s DBCSR| MPI: Number of processes 1 1203s DBCSR| OMP: Current number of threads 2 1203s DBCSR| OMP: Max number of threads 2 1203s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 1203s 1203s BASOPT| Total number of calculations 6 1203s 1203s BASOPT| Content of basis combination 1 1203s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 1203s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 1203s 1203s BASOPT| Content of basis combination 2 1203s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 1203s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 1203s 1203s BASOPT| Content of basis combination 3 1203s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 1203s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 cp_fm_power 1203s 7 overlap_condnum 1203s 6 evaluate_optvals 1203s 5 compute_residuum_vectors 1203s 4 driver_optimization_para_low 1203s 3 driver_para_opt_basis 1203s 2 run_optimize_basis 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[48481,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-almo-eda/almo-eda-x.inp.out 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-02 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s ------------------------------------------------------------------------------- 1203s - - 1203s - MOLECULAR GUESS: FRAGMENT 1 OUT OF 5 - 1203s - CHARGE 0 MULTIPLICITY 1 - 1203s - - 1203s - ATOM INDEX ATOM NAME - 1203s - ---------- --------- - 1203s - 1 O - 1203s - 2 H - 1203s - 3 H - 1203s ------------------------------------------------------------------------------- 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 4 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.08000000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 make_full_all 1203s 7 make_preconditioner 1203s 6 prepare_preconditioner 1203s 5 init_scf_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 calcs_on_isolated_molecules 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[2657,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out 1203s 1203s 1 1 4.000 -0.337372 -9.180347 1203s 1203s 1203s Total Electron Density at R=0: 298.043610 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.823113E-02 -0.444778274653 1203s 2 0.833427E-03 -0.444877834394 1203s 3 0.102826E-03 -0.444880192149 1203s 4 0.282136E-07 -0.444880212296 1203s 1203s Energy components [Hartree] Total Energy :: -0.444880212296 1203s Band Energy :: -0.232361879729 1203s Kinetic Energy :: 0.420568354334 1203s Potential Energy :: -0.865448566630 1203s Virial (-V/T) :: 2.057807150044 1203s Core Energy :: -0.495477856147 1203s XC Energy :: -0.232385335983 1203s Coulomb Energy :: 0.282982979834 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.232362 -6.322888 1203s 1203s 1203s Total Electron Density at R=0: 0.221399 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 157 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308502 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 297 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24775,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out 1203s 1203s 1 1 4.000 -0.337372 -9.180347 1203s 1203s 1203s Total Electron Density at R=0: 298.043610 1203s 1203s Guess for atomic kind: H 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.823113E-02 -0.444778274653 1203s 2 0.833427E-03 -0.444877834394 1203s 3 0.102826E-03 -0.444880192149 1203s 4 0.282136E-07 -0.444880212296 1203s 1203s Energy components [Hartree] Total Energy :: -0.444880212296 1203s Band Energy :: -0.232361879729 1203s Kinetic Energy :: 0.420568354334 1203s Potential Energy :: -0.865448566630 1203s Virial (-V/T) :: 2.057807150044 1203s Core Energy :: -0.495477856147 1203s XC Energy :: -0.232385335983 1203s Coulomb Energy :: 0.282982979834 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.232362 -6.322888 1203s 1203s 1203s Total Electron Density at R=0: 0.221399 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 10 10.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 1203s *** edges of the unit cell: wrong results in WAVELET solver *** 1203s 1203s 1203s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 157 1203s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308502 1203s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 1203s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 1203s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 1203s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 1203s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 1203s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 1203s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 1203s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 1203s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 1203s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 1203s HFX_MEM_INFO| Size of buffers [MiB]: 0 1203s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 297 1203s 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 8 cp_fm_diag_elpa_base 1203s 7 cp_fm_diag_elpa 1203s 6 eigensolver 1203s 5 qs_scf_new_mos 1203s 4 scf_env_do_scf_inner_loop 1203s 3 scf_env_do_scf 1203s 2 qs_energies 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[20227,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-properties/resp/CH3OH_nonperiodic.inp.out 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 3 1203s - Atoms: 6 1203s - Shell sets: 12 1203s - Shells: 22 1203s - Primitive Cartesian functions: 30 1203s - Cartesian basis functions: 48 1203s - Spherical basis functions: 46 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 14 1203s Number of occupied orbitals: 7 1203s Number of molecular orbitals: 7 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.00100000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 make_full_all 1203s 7 make_preconditioner 1203s 6 prepare_preconditioner 1203s 5 init_scf_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[29947,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-properties/resp/CH3OH_periodic.inp.out 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 3 1203s - Atoms: 6 1203s - Shell sets: 12 1203s - Shells: 22 1203s - Primitive Cartesian functions: 30 1203s - Cartesian basis functions: 48 1203s - Spherical basis functions: 46 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 14 1203s Number of occupied orbitals: 7 1203s Number of molecular orbitals: 7 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.00100000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 make_full_all 1203s 7 make_preconditioner 1203s 6 prepare_preconditioner 1203s 5 init_scf_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[6445,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-properties/resp/graphite.inp.out 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 1 1203s - Atoms: 8 1203s - Shell sets: 16 1203s - Shells: 40 1203s - Primitive Cartesian functions: 40 1203s - Cartesian basis functions: 112 1203s - Spherical basis functions: 104 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 32 1203s Number of occupied orbitals: 16 1203s Number of molecular orbitals: 16 1203s 1203s Number of orbital functions: 104 1203s Number of independent orbital functions: 104 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[5033,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp.out 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 3 1203s - Atoms: 6 1203s - Shell sets: 12 1203s - Shells: 22 1203s - Primitive Cartesian functions: 30 1203s - Cartesian basis functions: 48 1203s - Spherical basis functions: 46 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 14 1203s Number of occupied orbitals: 7 1203s Number of molecular orbitals: 7 1203s 1203s Number of orbital functions: 46 1203s Number of independent orbital functions: 46 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : CG : conjugate gradient 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s Line search : 2PNT : 2 energies, one gradient 1203s stepsize : 0.15000000 energy_gap : 0.00100000 1203s eps_taylor : 0.10000E-15 max_taylor : 4 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 10 cp_fm_diag_elpa_base 1203s 9 cp_fm_diag_elpa 1203s 8 make_full_all 1203s 7 make_preconditioner 1203s 6 prepare_preconditioner 1203s 5 init_scf_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[45324,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-properties/resp/graphite_REPEAT.inp.out 1203s ******************************************************************************* 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 1 1203s - Atoms: 8 1203s - Shell sets: 16 1203s - Shells: 40 1203s - Primitive Cartesian functions: 40 1203s - Cartesian basis functions: 112 1203s - Spherical basis functions: 104 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 1 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-06 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 32 1203s Number of occupied orbitals: 16 1203s Number of molecular orbitals: 16 1203s 1203s Number of orbital functions: 104 1203s Number of independent orbital functions: 104 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[23717,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp.out 1203s [a.u.] -> [Hz] 6.57968392072181E+15 1203s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 1203s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 1203s 1203s 1203s CELL| Volume [angstrom^3]: 125000.000000 1203s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 1203s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 1203s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 1203s CELL| Angle (b,c), alpha [degree]: 90.000000 1203s CELL| Angle (a,c), beta [degree]: 90.000000 1203s CELL| Angle (a,b), gamma [degree]: 90.000000 1203s CELL| Numerically orthorhombic: YES 1203s CELL| Periodicity XYZ 1203s 1203s CELL_REF| Volume [angstrom^3]: 125000.000000 1203s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 1203s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 1203s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 1203s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 1203s CELL_REF| Angle (a,c), beta [degree]: 90.000000 1203s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 1203s CELL_REF| Numerically orthorhombic: YES 1203s CELL_REF| Periodicity XYZ 1203s EWALD| not used 1203s 1203s CELL_TOP| Volume [angstrom^3]: 125000.000000 1203s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 1203s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 1203s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 1203s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 1203s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 1203s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 1203s CELL_TOP| Numerically orthorhombic: YES 1203s CELL_TOP| Periodicity XYZ 1203s 1203s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 1203s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 1203s FORCEFIELD| All missing parameters will not contribute to the potential energy! 1203s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 1203s 1203s 1203s 1203s MOLECULE KIND INFORMATION 1203s 1203s 1203s All atoms are their own molecule, skipping detailed information 1203s 1203s 1203s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Name X Y Z q(eff) Mass 1203s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 1203s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 1203s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 1203s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 1203s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 1203s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 1203s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 1203s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 1203s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 1203s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 1203s 1203s SWARM| *************** 1 Master / Worker Communication *************** 1203s MINHOP| Sending worker 1 initial temperature [Kelvin] 100.000 1203s GLBOPT| MD temperature [K] 100.000 1203s GLBOPT| Starting MD at trajectory frame 1 1203s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 1203s GLBOPT| md ended after 104 steps. 1203s GLBOPT| Ran fix_fragmentation times: 1 1203s GLBOPT| Starting local optimisation at trajectory frame 105 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 5 cp_fm_diag_elpa_base 1203s 4 cp_fm_diag_elpa 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[64531,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp.out 1203s [a.u.] -> [s] 2.41888432650478E-17 1203s [a.u.] -> [fs] 2.41888432650478E-02 1203s [a.u.] -> [J] 4.35974393937059E-18 1203s [a.u.] -> [N] 8.23872205491840E-08 1203s [a.u.] -> [K] 3.15774647902944E+05 1203s [a.u.] -> [kJ/mol] 2.62549961709828E+03 1203s [a.u.] -> [kcal/mol] 6.27509468713739E+02 1203s [a.u.] -> [Pa] 2.94210107994716E+13 1203s [a.u.] -> [bar] 2.94210107994716E+08 1203s [a.u.] -> [atm] 2.90362800883016E+08 1203s [a.u.] -> [eV] 2.72113838565563E+01 1203s [a.u.] -> [Hz] 6.57968392072181E+15 1203s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 1203s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 1203s 1203s 1203s CELL| Volume [angstrom^3]: 125000.000000 1203s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 1203s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 1203s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 1203s CELL| Angle (b,c), alpha [degree]: 90.000000 1203s CELL| Angle (a,c), beta [degree]: 90.000000 1203s CELL| Angle (a,b), gamma [degree]: 90.000000 1203s CELL| Numerically orthorhombic: YES 1203s CELL| Periodicity XYZ 1203s 1203s CELL_REF| Volume [angstrom^3]: 125000.000000 1203s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 1203s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 1203s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 1203s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 1203s CELL_REF| Angle (a,c), beta [degree]: 90.000000 1203s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 1203s CELL_REF| Numerically orthorhombic: YES 1203s CELL_REF| Periodicity XYZ 1203s EWALD| not used 1203s 1203s CELL_TOP| Volume [angstrom^3]: 125000.000000 1203s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 1203s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 1203s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 1203s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 1203s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 1203s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 1203s CELL_TOP| Numerically orthorhombic: YES 1203s CELL_TOP| Periodicity XYZ 1203s 1203s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 1203s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 1203s FORCEFIELD| All missing parameters will not contribute to the potential energy! 1203s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 1203s 1203s 1203s 1203s MOLECULE KIND INFORMATION 1203s 1203s 1203s All atoms are their own molecule, skipping detailed information 1203s 1203s 1203s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Name X Y Z q(eff) Mass 1203s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 1203s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 1203s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 1203s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 1203s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 1203s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 1203s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 1203s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 1203s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 1203s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 1203s 1203s SWARM| ********* Sending out queued command to worker: 1 ********* 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ swarm_message_get: key not found: command * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ swarm/swarm_message.F:934 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[48744,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp.out 1203s [a.u.] -> [eV] 2.72113838565563E+01 1203s [a.u.] -> [Hz] 6.57968392072181E+15 1203s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 1203s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 1203s 1203s 1203s CELL| Volume [angstrom^3]: 125000.000000 1203s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 1203s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 1203s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 1203s CELL| Angle (b,c), alpha [degree]: 90.000000 1203s CELL| Angle (a,c), beta [degree]: 90.000000 1203s CELL| Angle (a,b), gamma [degree]: 90.000000 1203s CELL| Numerically orthorhombic: YES 1203s CELL| Periodicity XYZ 1203s 1203s CELL_REF| Volume [angstrom^3]: 125000.000000 1203s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 1203s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 1203s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 1203s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 1203s CELL_REF| Angle (a,c), beta [degree]: 90.000000 1203s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 1203s CELL_REF| Numerically orthorhombic: YES 1203s CELL_REF| Periodicity XYZ 1203s EWALD| not used 1203s 1203s CELL_TOP| Volume [angstrom^3]: 125000.000000 1203s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 1203s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 1203s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 1203s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 1203s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 1203s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 1203s CELL_TOP| Numerically orthorhombic: YES 1203s CELL_TOP| Periodicity XYZ 1203s 1203s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 1203s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 1203s FORCEFIELD| All missing parameters will not contribute to the potential energy! 1203s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 1203s 1203s 1203s 1203s MOLECULE KIND INFORMATION 1203s 1203s 1203s All atoms are their own molecule, skipping detailed information 1203s 1203s 1203s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 1203s 1203s Atom Kind Name X Y Z q(eff) Mass 1203s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 1203s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 1203s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 1203s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 1203s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 1203s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 1203s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 1203s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 1203s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 1203s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 1203s 1203s SWARM| *************** 1 Master / Worker Communication *************** 1203s GLBOPT| MD temperature [K] 97.017 1203s GLBOPT| Starting MD at trajectory frame 1 1203s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 1203s GLBOPT| md ended after 105 steps. 1203s GLBOPT| Ran fix_fragmentation times: 1 1203s GLBOPT| Starting local optimisation at trajectory frame 106 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 5 cp_fm_diag_elpa_base 1203s 4 cp_fm_diag_elpa 1203s 3 geoopt_bfgs 1203s 2 cp_geo_opt 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[24703,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-linearscaling/w3-filter.inp.out 1203s MD_PAR| Molecular dynamics protocol (MD input parameters) 1203s MD_PAR| Ensemble type NVE 1203s MD_PAR| Number of time steps 2 1203s MD_PAR| Time step [fs] 0.500000 1203s MD_PAR| Temperature [K] 300.000000 1203s MD_PAR| Temperature tolerance [K] 0.000000 1203s MD_PAR| Print MD information every 1 step(s) 1203s MD_PAR| File type Print frequency [steps] File names 1203s MD_PAR| Coordinates 1 w3-filter-pos-1.xyz 1203s MD_PAR| Velocities 1 w3-filter-vel-1.xyz 1203s MD_PAR| Energies 1 w3-filter-1.ener 1203s MD_PAR| Dump 20 w3-filter-1.restart 1203s 1203s ROT| Rotational analysis information 1203s ROT| Principal axes and moments of inertia [a.u.] 1203s ROT| 1 2 3 1203s ROT| Eigenvalues 3.51162965758E+04 2.20151382199E+06 2.21180274717E+06 1203s ROT| x -1.000000000000 -0.000000000000 0.000000000000 1203s ROT| y -0.000000000000 -1.000000000000 0.000000000000 1203s ROT| z -0.000000000000 0.000000000000 1.000000000000 1203s ROT| Number of rotovibrational vectors 6 1203s 1203s DOF| Calculation of degrees of freedom 1203s DOF| Number of atoms 9 1203s DOF| Number of intramolecular constraints 0 1203s DOF| Number of intermolecular constraints 0 1203s DOF| Invariants (translations + rotations) 3 1203s DOF| Degrees of freedom 24 1203s 1203s DOF| Restraints information 1203s DOF| Number of intramolecular restraints 0 1203s DOF| Number of intermolecular restraints 0 1203s 1203s MD_VEL| Velocities initialization 1203s MD_VEL| Initial temperature [K] 300.000000 1203s MD_VEL| COM velocity -0.0000000000 0.0000000000 -0.0000000000 1203s 1203s Number of electrons: 24 1203s Number of occupied orbitals: 12 1203s Number of molecular orbitals: 12 1203s 1203s Number of orbital functions: 69 1203s Number of independent orbital functions: 69 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s ----------------------------------- OT --------------------------------------- 1203s Minimizer : DIIS : direct inversion 1203s in the iterative subspace 1203s using 7 DIIS vectors 1203s safer DIIS on 1203s Preconditioner : FULL_ALL : diagonalization, state selective 1203s Precond_solver : DEFAULT 1203s stepsize : 0.15000000 energy_gap : 0.08000000 1203s ortho_irac : CHOL irac_degree : 4 1203s max_irac : 50 eps_irac : 0.10000E-09 1203s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 1203s on_the_fly_loc : F 1203s ----------------------------------- OT --------------------------------------- 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 11 cp_fm_diag_elpa_base 1203s 10 cp_fm_diag_elpa 1203s 9 make_full_all 1203s 8 make_preconditioner 1203s 7 prepare_preconditioner 1203s 6 init_scf_loop 1203s 5 scf_env_do_scf 1203s 4 qs_energies 1203s 3 qs_forces 1203s 2 qs_mol_dyn_low 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[11215,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out 1203s ******************************************************************************* 1203s 1 0.00000 -0.303677192980 1203s 1203s Energy components [Hartree] Total Energy :: -0.303677192980 1203s Band Energy :: -0.122512877785 1203s Kinetic Energy :: 1.009243604796 1203s Potential Energy :: -1.312920797776 1203s Virial (-V/T) :: 1.300895830835 1203s Core Energy :: -0.399775863818 1203s XC Energy :: -0.355111242836 1203s Coulomb Energy :: 0.451209913674 1203s Total Pseudopotential Energy :: -1.417411103706 1203s Local Pseudopotential Energy :: -1.417411103706 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.083916350930 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.122513 -3.333745 1203s 1203s 1203s Total Electron Density at R=0: 0.627062 1203s 1203s Guess for atomic kind: H_LINK 1203s 1203s Electronic structure 1203s Total number of core electrons 0.00 1203s Total number of valence electrons 1.00 1203s Total number of electrons 1.00 1203s Multiplicity not specified 1203s S 1.00 1203s 1203s 1203s ******************************************************************************* 1203s Iteration Convergence Energy [au] 1203s ******************************************************************************* 1203s 1 0.00000 -0.303677192980 1203s 1203s Energy components [Hartree] Total Energy :: -0.303677192980 1203s Band Energy :: -0.122512877785 1203s Kinetic Energy :: 1.009243604796 1203s Potential Energy :: -1.312920797776 1203s Virial (-V/T) :: 1.300895830835 1203s Core Energy :: -0.399775863818 1203s XC Energy :: -0.355111242836 1203s Coulomb Energy :: 0.451209913674 1203s Total Pseudopotential Energy :: -1.417411103706 1203s Local Pseudopotential Energy :: -1.417411103706 1203s Nonlocal Pseudopotential Energy :: 0.000000000000 1203s Confinement :: 0.083916350930 1203s 1203s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1203s 1203s 1 0 1.000 -0.122513 -3.333745 1203s 1203s 1203s Total Electron Density at R=0: 0.627062 1203s Re-scaling the density matrix to get the right number of electrons 1203s # Electrons Trace(P) Scaling factor 1203s 26 26.000 1.000 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[36801,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/QS/regtest-elpa/H2O-6.inp.out 1203s ******************************************************************************* 1203s ** ** 1203s ** ##### ## ## ** 1203s ** ## ## ## ## ## ** 1203s ** ## ## ## ###### ** 1203s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 1203s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 1203s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 1203s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 1203s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 1203s ** ## ## ** 1203s ** ** 1203s ** ... make the atoms dance ** 1203s ** ** 1203s ** Copyright (C) by CP2K developers group (2000-2025) ** 1203s ** J. Chem. Phys. 152, 194103 (2020) ** 1203s ** ** 1203s ******************************************************************************* 1203s 1203s 1203s TOTAL NUMBERS AND MAXIMUM NUMBERS 1203s 1203s Total number of - Atomic kinds: 2 1203s - Atoms: 3 1203s - Shell sets: 6 1203s - Shells: 11 1203s - Primitive Cartesian functions: 15 1203s - Cartesian basis functions: 24 1203s - Spherical basis functions: 23 1203s 1203s Maximum angular momentum of- Orbital basis functions: 2 1203s - Local part of the GTH pseudopotential: 2 1203s - Non-local part of the GTH pseudopotential: 0 1203s 1203s 1203s SCF PARAMETERS Density guess: ATOMIC 1203s -------------------------------------------------------- 1203s max_scf: 50 1203s max_scf_history: 0 1203s max_diis: 4 1203s -------------------------------------------------------- 1203s eps_scf: 1.00E-04 1203s eps_scf_history: 0.00E+00 1203s eps_diis: 1.00E-01 1203s eps_eigval: 1.00E-05 1203s -------------------------------------------------------- 1203s level_shift [a.u.]: 0.000000 1203s added MOs 1 0 1203s -------------------------------------------------------- 1203s Mixing method: DIRECT_P_MIXING 1203s -------------------------------------------------------- 1203s No outer SCF 1203s 1203s Number of electrons: 8 1203s Number of occupied orbitals: 4 1203s Number of molecular orbitals: 5 1203s 1203s Number of orbital functions: 23 1203s Number of independent orbital functions: 23 1203s 1203s Extrapolation method: initial_guess 1203s 1203s 1203s SCF WAVEFUNCTION OPTIMIZATION 1203s 1203s Step Update method Time Convergence Total energy Change 1203s ------------------------------------------------------------------------------ 1203s 1203s ******************************************************************************* 1203s * ___ * 1203s * / \ * 1203s * [ABORT] * 1203s * \___/ CPASSERT failed * 1203s * | * 1203s * O/| * 1203s * /| | * 1203s * / \ fm/cp_fm_elpa.F:477 * 1203s ******************************************************************************* 1203s 1203s 1203s ===== Routine Calling Stack ===== 1203s 1203s 9 cp_fm_diag_elpa_base 1203s 8 cp_fm_diag_elpa 1203s 7 eigensolver 1203s 6 qs_scf_new_mos 1203s 5 scf_env_do_scf_inner_loop 1203s 4 scf_env_do_scf 1203s 3 qs_energies 1203s 2 qs_forces 1203s 1 CP2K 1203s -------------------------------------------------------------------------- 1203s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 1203s Proc: [[21488,0],0] 1203s Errorcode: 1 1203s 1203s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 1203s You may or may not see output from other processes, depending on 1203s exactly when Open MPI kills them. 1203s -------------------------------------------------------------------------- 1203s EXIT CODE: 1 MEANING: RUNTIME FAIL 1203s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 1203s -------------------------------------------------------------------------- 1203s regtesting location summary file: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/summary.txt 1203s regtesting location error_summary file: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/error_summary 1203s regtesting location memory_summary file: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39/memory_summary 1203s regtesting location output dir: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//TEST-Linux-s390x-gfortran-psmp-2026-02-04_08-24-39 1203s regtesting location last dir: /tmp/autopkgtest.NIisl4/build.umr/src/tools/regtesting/../..//LAST-Linux-s390x-gfortran-psmp 1203s 1203s --------------------------------- Timings -------------------------------- 1203s 1203s --------------------------------- Summary -------------------------------- 1203s Number of FAILED tests 144 1203s Number of WRONG tests 0 1203s Number of CORRECT tests 260 1203s Total number of tests 404 1203s GREPME 144 0 260 0 404 X 1203s 1203s Summary: correct: 260 / 404; failed: 144; 18min 1203s Status: FAILED 1203s 1203s -------------------------------------------------------------------------- 1203s Regtest took 1090.00 seconds. 1203s -------------------------------------------------------------------------- 1203s Wed Feb 4 08:42:48 UTC 2026 1203s *************************** testing ended ******************************** 1203s autopkgtest [08:41:06]: test testsuite.sh: -----------------------] 1204s autopkgtest [08:41:06]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 1204s testsuite.sh FAIL non-zero exit status 144 1204s autopkgtest [08:41:07]: @@@@@@@@@@@@@@@@@@@@ summary 1204s testsuite.sh FAIL non-zero exit status 144