0s autopkgtest [02:42:32]: starting date and time: 2026-02-06 02:42:32+0000 0s autopkgtest [02:42:32]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [02:42:32]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.uxcg1m56/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-ppc64el --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@sto01-ppc64el-18.secgroup --name adt-resolute-ppc64el-cp2k-20260206-014919-juju-7f2275-prod-proposed-migration-environment-2-98500ff1-db8c-4c7f-98f7-37607bd6b922 --image adt/ubuntu-resolute-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-autopkgtest-workers-ppc64el -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-ppc64el-cp2k-20260206-014919-juju-7f2275-prod-proposed-migration-environment-2-98500ff1-db8c-4c7f-98f7-37607bd6b922 from image adt/ubuntu-resolute-ppc64el-server-20260205.img (UUID f866c950-0b62-4023-bac6-0f13279e15ed)... 52s autopkgtest [02:43:24]: testbed dpkg architecture: ppc64el 52s autopkgtest [02:43:24]: testbed apt version: 3.1.14 52s autopkgtest [02:43:24]: @@@@@@@@@@@@@@@@@@@@ test bed setup 52s autopkgtest [02:43:24]: testbed release detected to be: None 53s autopkgtest [02:43:25]: updating testbed package index (apt update) 53s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 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 53s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1631 kB] 54s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [221 kB] 54s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [31.4 kB] 54s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5260 B] 54s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main ppc64el Packages [262 kB] 54s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/universe ppc64el Packages [1416 kB] 54s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse ppc64el Packages [19.7 kB] 54s Fetched 3711 kB in 1s (4534 kB/s) 55s Reading package lists... 56s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 56s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 56s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 56s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 56s Reading package lists... 57s Reading package lists... 57s Building dependency tree... 57s Reading state information... 57s Calculating upgrade... 57s The following packages will be upgraded: 57s libdrm-amdgpu1 libdrm-common libdrm2 mawk pollinate python3-referencing sed 57s 7 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 57s Need to get 484 kB of archives. 57s After this operation, 0 B of additional disk space will be used. 57s Get:1 http://ftpmaster.internal/ubuntu resolute/main ppc64el sed ppc64el 4.9-2build3 [211 kB] 57s Get:2 http://ftpmaster.internal/ubuntu resolute/main ppc64el mawk ppc64el 1.3.4.20260129-1 [147 kB] 57s Get:3 http://ftpmaster.internal/ubuntu resolute/main ppc64el libdrm-common all 2.4.131-1 [9774 B] 57s Get:4 http://ftpmaster.internal/ubuntu resolute/main ppc64el libdrm2 ppc64el 2.4.131-1 [51.4 kB] 57s Get:5 http://ftpmaster.internal/ubuntu resolute/main ppc64el libdrm-amdgpu1 ppc64el 2.4.131-1 [27.5 kB] 57s Get:6 http://ftpmaster.internal/ubuntu resolute/main ppc64el pollinate all 4.33-4ubuntu5 [14.0 kB] 57s Get:7 http://ftpmaster.internal/ubuntu resolute/main ppc64el python3-referencing all 0.36.2-1ubuntu2 [22.2 kB] 57s dpkg-preconfigure: unable to re-open stdin: No such file or directory 57s Fetched 484 kB in 0s (30.5 MB/s) 58s (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 ... 82008 files and directories currently installed.) 58s Preparing to unpack .../sed_4.9-2build3_ppc64el.deb ... 58s Unpacking sed (4.9-2build3) over (4.9-2build2) ... 58s Setting up sed (4.9-2build3) ... 58s (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 ... 82008 files and directories currently installed.) 58s Preparing to unpack .../0-mawk_1.3.4.20260129-1_ppc64el.deb ... 58s Unpacking mawk (1.3.4.20260129-1) over (1.3.4.20250131-2) ... 58s Preparing to unpack .../1-libdrm-common_2.4.131-1_all.deb ... 58s Unpacking libdrm-common (2.4.131-1) over (2.4.129-1) ... 58s Preparing to unpack .../2-libdrm2_2.4.131-1_ppc64el.deb ... 58s Unpacking libdrm2:ppc64el (2.4.131-1) over (2.4.129-1) ... 58s Preparing to unpack .../3-libdrm-amdgpu1_2.4.131-1_ppc64el.deb ... 58s Unpacking libdrm-amdgpu1:ppc64el (2.4.131-1) over (2.4.129-1) ... 58s Preparing to unpack .../4-pollinate_4.33-4ubuntu5_all.deb ... 58s Unpacking pollinate (4.33-4ubuntu5) over (4.33-4ubuntu4) ... 58s Preparing to unpack .../5-python3-referencing_0.36.2-1ubuntu2_all.deb ... 59s Unpacking python3-referencing (0.36.2-1ubuntu2) over (0.36.2-1ubuntu1) ... 59s Setting up pollinate (4.33-4ubuntu5) ... 69s Setting up mawk (1.3.4.20260129-1) ... 69s Setting up libdrm-common (2.4.131-1) ... 69s Setting up python3-referencing (0.36.2-1ubuntu2) ... 70s Setting up libdrm2:ppc64el (2.4.131-1) ... 70s Setting up libdrm-amdgpu1:ppc64el (2.4.131-1) ... 70s Processing triggers for man-db (2.13.1-1) ... 71s Processing triggers for install-info (7.2-5) ... 71s Processing triggers for libc-bin (2.42-2ubuntu4) ... 71s autopkgtest [02:43:43]: upgrading testbed (apt dist-upgrade and autopurge) 71s Reading package lists... 71s Building dependency tree... 71s Reading state information... 72s Calculating upgrade... 72s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 72s Reading package lists... 72s Building dependency tree... 72s Reading state information... 72s Solving dependencies... 72s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 72s autopkgtest [02:43:44]: rebooting testbed after setup commands that affected boot 111s autopkgtest [02:44:23]: testbed running kernel: Linux 6.18.0-9-generic #9-Ubuntu SMP PREEMPT_DYNAMIC Mon Jan 12 16:45:54 UTC 2026 113s autopkgtest [02:44:25]: @@@@@@@@@@@@@@@@@@@@ apt-source cp2k 132s Get:1 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (dsc) [2387 B] 132s Get:2 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (tar) [87.3 MB] 132s Get:3 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (diff) [29.3 kB] 132s gpgv: Signature made Fri Apr 11 08:39:37 2025 UTC 132s gpgv: using RSA key 3AFA757FAC6EA11D2FF45DF088D24287A2D898B1 132s gpgv: Can't check signature: No public key 132s dpkg-source: warning: cannot verify inline signature for ./cp2k_2025.1-1.1.dsc: no acceptable signature found 136s autopkgtest [02:44:48]: testing package cp2k version 2025.1-1.1 137s autopkgtest [02:44:49]: build not needed 150s autopkgtest [02:45:02]: test testsuite.sh: preparing testbed 150s Reading package lists... 150s Building dependency tree... 150s Reading state information... 150s Solving dependencies... 151s The following NEW packages will be installed: 151s cp2k cp2k-data libblas3 libelpa19 libevent-pthreads-2.1-7t64 libfabric1 151s libfftw3-double3 libgfortran5 libgomp1 libhwloc-plugins libhwloc15 libibmad5 151s libibumad3 libint2-2t64 liblapack3 libopenmpi40 libpciaccess0 librdmacm1t64 151s libscalapack-openmpi2.2 libsymspg2 libucx0 libxc9 libxnvctrl0 151s mpi-default-bin ocl-icd-libopencl1 openmpi-bin openmpi-common 151s 0 upgraded, 27 newly installed, 0 to remove and 0 not upgraded. 151s Need to get 77.3 MB of archives. 151s After this operation, 453 MB of additional disk space will be used. 151s Get:1 http://ftpmaster.internal/ubuntu resolute/universe ppc64el cp2k-data all 2025.1-1.1 [29.9 MB] 152s Get:2 http://ftpmaster.internal/ubuntu resolute/main ppc64el libblas3 ppc64el 3.12.1-7ubuntu1 [291 kB] 152s Get:3 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgfortran5 ppc64el 15.2.0-12ubuntu1 [620 kB] 152s Get:4 http://ftpmaster.internal/ubuntu resolute/main ppc64el liblapack3 ppc64el 3.12.1-7ubuntu1 [2960 kB] 152s Get:5 http://ftpmaster.internal/ubuntu resolute/main ppc64el libevent-pthreads-2.1-7t64 ppc64el 2.1.12-stable-10build1 [8140 B] 152s Get:6 http://ftpmaster.internal/ubuntu resolute/main ppc64el librdmacm1t64 ppc64el 61.0-2ubuntu1 [82.8 kB] 153s Get:7 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libfabric1 ppc64el 2.1.0-1.1build1 [796 kB] 153s Get:8 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhwloc15 ppc64el 2.12.2-1 [223 kB] 153s Get:9 http://ftpmaster.internal/ubuntu resolute/main ppc64el libgomp1 ppc64el 15.2.0-12ubuntu1 [169 kB] 153s Get:10 http://ftpmaster.internal/ubuntu resolute/main ppc64el libibumad3 ppc64el 61.0-2ubuntu1 [34.6 kB] 153s Get:11 http://ftpmaster.internal/ubuntu resolute/main ppc64el libibmad5 ppc64el 61.0-2ubuntu1 [47.2 kB] 153s Get:12 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libucx0 ppc64el 1.20.0+ds-4ubuntu1 [1009 kB] 153s Get:13 http://ftpmaster.internal/ubuntu resolute/main ppc64el libpciaccess0 ppc64el 0.18.1-1ubuntu2 [21.9 kB] 153s Get:14 http://ftpmaster.internal/ubuntu resolute/main ppc64el libxnvctrl0 ppc64el 510.47.03-0ubuntu7 [14.7 kB] 153s Get:15 http://ftpmaster.internal/ubuntu resolute/main ppc64el ocl-icd-libopencl1 ppc64el 2.3.4-1 [47.8 kB] 153s Get:16 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libhwloc-plugins ppc64el 2.12.2-1 [17.7 kB] 153s Get:17 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libopenmpi40 ppc64el 5.0.8-8ubuntu1 [3435 kB] 153s Get:18 http://ftpmaster.internal/ubuntu resolute/universe ppc64el openmpi-common all 5.0.8-8ubuntu1 [108 kB] 153s Get:19 http://ftpmaster.internal/ubuntu resolute/universe ppc64el openmpi-bin ppc64el 5.0.8-8ubuntu1 [217 kB] 153s Get:20 http://ftpmaster.internal/ubuntu resolute/universe ppc64el mpi-default-bin ppc64el 1.20 [2660 B] 153s Get:21 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libscalapack-openmpi2.2 ppc64el 2.2.2-5 [2007 kB] 153s Get:22 http://ftpmaster.internal/ubuntu resolute-proposed/universe ppc64el libelpa19 ppc64el 2022.11.001-4build1 [474 kB] 153s Get:23 http://ftpmaster.internal/ubuntu resolute/main ppc64el libfftw3-double3 ppc64el 3.3.10-2fakesync1build2 [445 kB] 153s Get:24 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libint2-2t64 ppc64el 2.7.2-1.2 [6537 kB] 153s Get:25 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libsymspg2 ppc64el 2.7.0-1 [269 kB] 153s Get:26 http://ftpmaster.internal/ubuntu resolute/universe ppc64el libxc9 ppc64el 5.2.3-3.1 [4755 kB] 154s Get:27 http://ftpmaster.internal/ubuntu resolute/universe ppc64el cp2k ppc64el 2025.1-1.1 [22.8 MB] 155s Fetched 77.3 MB in 4s (18.2 MB/s) 155s Selecting previously unselected package cp2k-data. 155s (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 ... 82008 files and directories currently installed.) 155s Preparing to unpack .../00-cp2k-data_2025.1-1.1_all.deb ... 155s Unpacking cp2k-data (2025.1-1.1) ... 157s Selecting previously unselected package libblas3:ppc64el. 157s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_ppc64el.deb ... 157s Unpacking libblas3:ppc64el (3.12.1-7ubuntu1) ... 157s Selecting previously unselected package libgfortran5:ppc64el. 157s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_ppc64el.deb ... 157s Unpacking libgfortran5:ppc64el (15.2.0-12ubuntu1) ... 157s Selecting previously unselected package liblapack3:ppc64el. 157s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_ppc64el.deb ... 157s Unpacking liblapack3:ppc64el (3.12.1-7ubuntu1) ... 157s Selecting previously unselected package libevent-pthreads-2.1-7t64:ppc64el. 157s Preparing to unpack .../04-libevent-pthreads-2.1-7t64_2.1.12-stable-10build1_ppc64el.deb ... 157s Unpacking libevent-pthreads-2.1-7t64:ppc64el (2.1.12-stable-10build1) ... 157s Selecting previously unselected package librdmacm1t64:ppc64el. 157s Preparing to unpack .../05-librdmacm1t64_61.0-2ubuntu1_ppc64el.deb ... 157s Unpacking librdmacm1t64:ppc64el (61.0-2ubuntu1) ... 157s Selecting previously unselected package libfabric1:ppc64el. 157s Preparing to unpack .../06-libfabric1_2.1.0-1.1build1_ppc64el.deb ... 157s Unpacking libfabric1:ppc64el (2.1.0-1.1build1) ... 157s Selecting previously unselected package libhwloc15:ppc64el. 157s Preparing to unpack .../07-libhwloc15_2.12.2-1_ppc64el.deb ... 157s Unpacking libhwloc15:ppc64el (2.12.2-1) ... 157s Selecting previously unselected package libgomp1:ppc64el. 157s Preparing to unpack .../08-libgomp1_15.2.0-12ubuntu1_ppc64el.deb ... 157s Unpacking libgomp1:ppc64el (15.2.0-12ubuntu1) ... 157s Selecting previously unselected package libibumad3:ppc64el. 157s Preparing to unpack .../09-libibumad3_61.0-2ubuntu1_ppc64el.deb ... 157s Unpacking libibumad3:ppc64el (61.0-2ubuntu1) ... 157s Selecting previously unselected package libibmad5:ppc64el. 157s Preparing to unpack .../10-libibmad5_61.0-2ubuntu1_ppc64el.deb ... 157s Unpacking libibmad5:ppc64el (61.0-2ubuntu1) ... 157s Selecting previously unselected package libucx0:ppc64el. 157s Preparing to unpack .../11-libucx0_1.20.0+ds-4ubuntu1_ppc64el.deb ... 157s Unpacking libucx0:ppc64el (1.20.0+ds-4ubuntu1) ... 157s Selecting previously unselected package libpciaccess0:ppc64el. 157s Preparing to unpack .../12-libpciaccess0_0.18.1-1ubuntu2_ppc64el.deb ... 157s Unpacking libpciaccess0:ppc64el (0.18.1-1ubuntu2) ... 157s Selecting previously unselected package libxnvctrl0:ppc64el. 157s Preparing to unpack .../13-libxnvctrl0_510.47.03-0ubuntu7_ppc64el.deb ... 157s Unpacking libxnvctrl0:ppc64el (510.47.03-0ubuntu7) ... 157s Selecting previously unselected package ocl-icd-libopencl1:ppc64el. 157s Preparing to unpack .../14-ocl-icd-libopencl1_2.3.4-1_ppc64el.deb ... 157s Unpacking ocl-icd-libopencl1:ppc64el (2.3.4-1) ... 157s Selecting previously unselected package libhwloc-plugins:ppc64el. 157s Preparing to unpack .../15-libhwloc-plugins_2.12.2-1_ppc64el.deb ... 157s Unpacking libhwloc-plugins:ppc64el (2.12.2-1) ... 157s Selecting previously unselected package libopenmpi40:ppc64el. 157s Preparing to unpack .../16-libopenmpi40_5.0.8-8ubuntu1_ppc64el.deb ... 157s Unpacking libopenmpi40:ppc64el (5.0.8-8ubuntu1) ... 157s Selecting previously unselected package openmpi-common. 157s Preparing to unpack .../17-openmpi-common_5.0.8-8ubuntu1_all.deb ... 157s Unpacking openmpi-common (5.0.8-8ubuntu1) ... 157s Selecting previously unselected package openmpi-bin. 157s Preparing to unpack .../18-openmpi-bin_5.0.8-8ubuntu1_ppc64el.deb ... 157s Unpacking openmpi-bin (5.0.8-8ubuntu1) ... 157s Selecting previously unselected package mpi-default-bin. 157s Preparing to unpack .../19-mpi-default-bin_1.20_ppc64el.deb ... 157s Unpacking mpi-default-bin (1.20) ... 157s Selecting previously unselected package libscalapack-openmpi2.2:ppc64el. 157s Preparing to unpack .../20-libscalapack-openmpi2.2_2.2.2-5_ppc64el.deb ... 157s Unpacking libscalapack-openmpi2.2:ppc64el (2.2.2-5) ... 157s Selecting previously unselected package libelpa19. 157s Preparing to unpack .../21-libelpa19_2022.11.001-4build1_ppc64el.deb ... 157s Unpacking libelpa19 (2022.11.001-4build1) ... 157s Selecting previously unselected package libfftw3-double3:ppc64el. 157s Preparing to unpack .../22-libfftw3-double3_3.3.10-2fakesync1build2_ppc64el.deb ... 157s Unpacking libfftw3-double3:ppc64el (3.3.10-2fakesync1build2) ... 157s Selecting previously unselected package libint2-2t64. 157s Preparing to unpack .../23-libint2-2t64_2.7.2-1.2_ppc64el.deb ... 157s Unpacking libint2-2t64 (2.7.2-1.2) ... 158s Selecting previously unselected package libsymspg2:ppc64el. 158s Preparing to unpack .../24-libsymspg2_2.7.0-1_ppc64el.deb ... 158s Unpacking libsymspg2:ppc64el (2.7.0-1) ... 158s Selecting previously unselected package libxc9:ppc64el. 158s Preparing to unpack .../25-libxc9_5.2.3-3.1_ppc64el.deb ... 158s Unpacking libxc9:ppc64el (5.2.3-3.1) ... 158s Selecting previously unselected package cp2k. 158s Preparing to unpack .../26-cp2k_2025.1-1.1_ppc64el.deb ... 158s Unpacking cp2k (2025.1-1.1) ... 158s Setting up libpciaccess0:ppc64el (0.18.1-1ubuntu2) ... 158s Setting up libevent-pthreads-2.1-7t64:ppc64el (2.1.12-stable-10build1) ... 158s Setting up libibumad3:ppc64el (61.0-2ubuntu1) ... 158s Setting up libibmad5:ppc64el (61.0-2ubuntu1) ... 158s Setting up libgomp1:ppc64el (15.2.0-12ubuntu1) ... 158s Setting up libxnvctrl0:ppc64el (510.47.03-0ubuntu7) ... 158s Setting up libsymspg2:ppc64el (2.7.0-1) ... 158s Setting up libblas3:ppc64el (3.12.1-7ubuntu1) ... 158s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/blas/libblas.so.3 to provide /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (libblas.so.3-powerpc64le-linux-gnu) in auto mode 158s Setting up cp2k-data (2025.1-1.1) ... 158s Setting up libhwloc15:ppc64el (2.12.2-1) ... 158s Setting up libfftw3-double3:ppc64el (3.3.10-2fakesync1build2) ... 158s Setting up libgfortran5:ppc64el (15.2.0-12ubuntu1) ... 158s Setting up ocl-icd-libopencl1:ppc64el (2.3.4-1) ... 158s Setting up openmpi-common (5.0.8-8ubuntu1) ... 158s Setting up librdmacm1t64:ppc64el (61.0-2ubuntu1) ... 158s Setting up libint2-2t64 (2.7.2-1.2) ... 158s Setting up libxc9:ppc64el (5.2.3-3.1) ... 158s Setting up libfabric1:ppc64el (2.1.0-1.1build1) ... 158s Setting up libucx0:ppc64el (1.20.0+ds-4ubuntu1) ... 158s Setting up liblapack3:ppc64el (3.12.1-7ubuntu1) ... 158s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (liblapack.so.3-powerpc64le-linux-gnu) in auto mode 158s Setting up libhwloc-plugins:ppc64el (2.12.2-1) ... 158s Setting up libopenmpi40:ppc64el (5.0.8-8ubuntu1) ... 158s Setting up openmpi-bin (5.0.8-8ubuntu1) ... 158s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 158s 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 158s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 158s Setting up mpi-default-bin (1.20) ... 158s Setting up libscalapack-openmpi2.2:ppc64el (2.2.2-5) ... 158s Setting up libelpa19 (2022.11.001-4build1) ... 158s Setting up cp2k (2025.1-1.1) ... 158s Processing triggers for man-db (2.13.1-1) ... 159s Processing triggers for libc-bin (2.42-2ubuntu4) ... 160s autopkgtest [02:45:12]: test testsuite.sh: [----------------------- 160s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 160s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 160s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 160s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 160s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 161s dh /usr/share/mpi-default-dev/debian_defaults 161s debian/rules:74: update target 'override_dh_auto_test' due to: target does not exist 161s chmod +x tools/regtesting/do_regtest 161s make: pkg-config: No such file or directory 161s make: dh: No such file or directory 161s make: pkg-config: No such file or directory 161s (cd tools/regtesting; ARCH=Linux-`uname -m`-gfortran ./do_regtest \ 161s -config ../../debian/regtest.config \ 161s -restrictdir ATOM/regtest-2 \ 161s -restrictdir DFTB/regtest-nonscc \ 161s -restrictdir FARMING/regtest-1 \ 161s -restrictdir FE/regtest-2 \ 161s -restrictdir Fist/regtest-11 \ 161s -restrictdir LIBTEST \ 161s -restrictdir MC/regtest \ 161s -restrictdir NEB/regtest-1 \ 161s -restrictdir optimize_input/regtest-1 \ 161s -restrictdir QMMM/QS/regtest-2-erf \ 161s -restrictdir QMMM/QS/regtest-4 \ 161s -restrictdir QMMM/QS/regtest-gapw \ 161s -restrictdir QMMM/QS/regtest-lrigpw \ 161s -restrictdir QMMM/SE/regtest_2 \ 161s -restrictdir QMMM/DFTB/regtest \ 161s -restrictdir QS/regtest-all-electron \ 161s -restrictdir QS/regtest-almo-eda \ 161s -restrictdir QS/regtest-cdft-3-1 \ 161s -restrictdir QS/regtest-dm-ls-scf-4 \ 161s -restrictdir QS/regtest-double-hybrid-2 \ 161s -restrictdir QS/regtest-elpa \ 161s -restrictdir QS/regtest-fftw \ 161s -restrictdir QS/regtest-gapw-2 \ 161s -restrictdir QS/regtest-gpw-2-1 \ 161s -restrictdir QS/regtest-hfx-periodic \ 161s -restrictdir QS/regtest-hfx-stress \ 161s -restrictdir QS/regtest-hirshfeld \ 161s -restrictdir QS/regtest-hybrid-1 \ 161s -restrictdir QS/regtest-libxc \ 161s -restrictdir QS/regtest-linearscaling \ 161s -restrictdir QS/regtest-lvlshift \ 161s -restrictdir QS/regtest-md-lgvregion \ 161s -restrictdir QS/regtest-mp2-1 \ 161s -restrictdir QS/regtest-mp2-grad \ 161s -restrictdir QS/regtest-optbas \ 161s -restrictdir QS/regtest-ot-refine-3 \ 161s -restrictdir QS/regtest-pao-3 \ 161s -restrictdir QS/regtest-polar \ 161s -restrictdir QS/regtest-properties/resp \ 161s -restrictdir QS/regtest-ps-implicit-2-3 \ 161s -restrictdir QS/regtest-ri-mp2 \ 161s -restrictdir QS/regtest-ri-rpa \ 161s -restrictdir QS/regtest-sccs-2 \ 161s -restrictdir QS/regtest-tddfpt \ 161s -restrictdir QS/regtest-tddfpt-force-2 \ 161s -restrictdir QS/regtest-tddfpt-lri \ 161s -restrictdir SCPTB/regtest-1 \ 161s -restrictdir SE/regtest-3-1 \ 161s -restrictdir SWARM/regtest-glbopt-1) 161s *************************** testing started ****************************** 161s started on Fri Feb 6 02:45:13 UTC 2026 161s configuration: Linux-ppc64le-gfortran-psmp 161s regtesting location summary file: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/summary.txt 161s regtesting location error_summary file: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/error_summary 161s regtesting location memory_summary file: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/memory_summary 161s regtesting location output dir: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13 161s regtesting location last dir: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//LAST-Linux-ppc64le-gfortran-psmp 161s ---------------------------- Settings ------------------------------------ 161s maxtasks = 2 161s numprocs = 1 161s OMP_NUM_THREADS = 2 161s OMP_STACKSIZE = (default) 161s KMP_STACKSIZE = (not set) 161s cp2k_run_prefix = 161s cp2k_run_postfix = 161s cp2k_prefix = /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..///exe/Linux-ppc64le-gfortran/cp2k.psmp 161s cp2k_postfix = 161s cp2k_version = psmp 161s dir_triplet = Linux-ppc64le-gfortran 161s job_max_time = 400 161s leakcheck = NO 161s doretest = no 161s nobuild = nobuild 161s quick = quick 161s shard = 1 / 1 161s skiptest = noskiptest 161s do_unit_test = yes 161s farming = no 161s maxbuildtasks = 2 161s mem_limit = unlimited 161s restrict_dirs = ATOM/regtest-2 161s restrict_dirs = DFTB/regtest-nonscc 161s restrict_dirs = FARMING/regtest-1 161s restrict_dirs = FE/regtest-2 161s restrict_dirs = Fist/regtest-11 161s restrict_dirs = LIBTEST 161s restrict_dirs = MC/regtest 161s restrict_dirs = NEB/regtest-1 161s restrict_dirs = optimize_input/regtest-1 161s restrict_dirs = QMMM/QS/regtest-2-erf 161s restrict_dirs = QMMM/QS/regtest-4 161s restrict_dirs = QMMM/QS/regtest-gapw 161s restrict_dirs = QMMM/QS/regtest-lrigpw 161s restrict_dirs = QMMM/SE/regtest_2 161s restrict_dirs = QMMM/DFTB/regtest 161s restrict_dirs = QS/regtest-all-electron 161s restrict_dirs = QS/regtest-almo-eda 161s restrict_dirs = QS/regtest-cdft-3-1 161s restrict_dirs = QS/regtest-dm-ls-scf-4 161s restrict_dirs = QS/regtest-double-hybrid-2 161s restrict_dirs = QS/regtest-elpa 161s restrict_dirs = QS/regtest-fftw 161s restrict_dirs = QS/regtest-gapw-2 161s restrict_dirs = QS/regtest-gpw-2-1 161s restrict_dirs = QS/regtest-hfx-periodic 161s restrict_dirs = QS/regtest-hfx-stress 161s restrict_dirs = QS/regtest-hirshfeld 161s restrict_dirs = QS/regtest-hybrid-1 161s restrict_dirs = QS/regtest-libxc 161s restrict_dirs = QS/regtest-linearscaling 161s restrict_dirs = QS/regtest-lvlshift 161s restrict_dirs = QS/regtest-md-lgvregion 161s restrict_dirs = QS/regtest-mp2-1 161s restrict_dirs = QS/regtest-mp2-grad 161s restrict_dirs = QS/regtest-optbas 161s restrict_dirs = QS/regtest-ot-refine-3 161s restrict_dirs = QS/regtest-pao-3 161s restrict_dirs = QS/regtest-polar 161s restrict_dirs = QS/regtest-properties/resp 161s restrict_dirs = QS/regtest-ps-implicit-2-3 161s restrict_dirs = QS/regtest-ri-mp2 161s restrict_dirs = QS/regtest-ri-rpa 161s restrict_dirs = QS/regtest-sccs-2 161s restrict_dirs = QS/regtest-tddfpt 161s restrict_dirs = QS/regtest-tddfpt-force-2 161s restrict_dirs = QS/regtest-tddfpt-lri 161s restrict_dirs = SCPTB/regtest-1 161s restrict_dirs = SE/regtest-3-1 161s restrict_dirs = SWARM/regtest-glbopt-1 161s --------------------------- GIT ------------------------------------------ 161s CommitSHA: 161s --------------------------- Resource limits ------------------------------ 161s RESOURCE DESCRIPTION SOFT HARD UNITS 161s AS address space limit unlimited unlimited bytes 161s CORE max core file size 0 unlimited bytes 161s CPU CPU time unlimited unlimited seconds 161s DATA max data size unlimited unlimited bytes 161s FSIZE max file size unlimited unlimited bytes 161s LOCKS max number of file locks held unlimited unlimited locks 161s MEMLOCK max locked-in-memory address space 8388608 8388608 bytes 161s MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes 161s NICE max nice prio allowed to raise 0 0 161s NOFILE max number of open files 1024 524288 files 161s NPROC max number of processes 16273 16273 processes 161s RSS max resident set size unlimited unlimited bytes 161s RTPRIO max real-time priority 0 0 161s RTTIME timeout for real-time tasks unlimited unlimited microsecs 161s SIGPENDING max number of pending signals 16273 16273 signals 161s STACK max stack size 8388608 unlimited bytes 161s --------------------------- SELinux -------------------------------------- 161s No SELinux installation found 161s --------------------------- Preparations --------------------------------- 161s Quick testing, no realclean 161s No build, continue regression testing 161s ------------------------ regtesting cp2k --------------------------------- 162s ------------------------- dynamic libraries linked ----------------------- 162s ldd /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..///exe/Linux-ppc64le-gfortran/cp2k.psmp : 162s linux-vdso64.so.1 (0x00007fc5935d0000) 162s liblapack.so.3 => /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (0x00007fc58f600000) 162s libblas.so.3 => /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (0x00007fc593490000) 162s libfftw3.so.3 => /usr/lib/powerpc64le-linux-gnu/libfftw3.so.3 (0x00007fc58ff00000) 162s libfftw3_threads.so.3 => /usr/lib/powerpc64le-linux-gnu/libfftw3_threads.so.3 (0x00007fc593460000) 162s libint2.so.2 => /usr/lib/powerpc64le-linux-gnu/libint2.so.2 (0x00007fc58d800000) 162s libxc.so.9 => /usr/lib/powerpc64le-linux-gnu/libxc.so.9 (0x00007fc58ce00000) 162s libxcf03.so.9 => /usr/lib/powerpc64le-linux-gnu/libxcf03.so.9 (0x00007fc593430000) 162s libsymspg.so.2 => /usr/lib/powerpc64le-linux-gnu/libsymspg.so.2 (0x00007fc58cc10000) 162s libmpi_mpifh.so.40 => /usr/lib/powerpc64le-linux-gnu/libmpi_mpifh.so.40 (0x00007fc58fe60000) 162s libscalapack-openmpi.so.2.2 => /usr/lib/powerpc64le-linux-gnu/libscalapack-openmpi.so.2.2 (0x00007fc58c400000) 162s libelpa.so.19 => /usr/lib/powerpc64le-linux-gnu/libelpa.so.19 (0x00007fc58d690000) 162s libgfortran.so.5 => /usr/lib/powerpc64le-linux-gnu/libgfortran.so.5 (0x00007fc58c000000) 162s libm.so.6 => /usr/lib/powerpc64le-linux-gnu/libm.so.6 (0x00007fc58caf0000) 162s libgomp.so.1 => /usr/lib/powerpc64le-linux-gnu/libgomp.so.1 (0x00007fc58ca60000) 162s libgcc_s.so.1 => /usr/lib/powerpc64le-linux-gnu/libgcc_s.so.1 (0x00007fc5933f0000) 162s libc.so.6 => /usr/lib/powerpc64le-linux-gnu/libc.so.6 (0x00007fc58bc00000) 162s libstdc++.so.6 => /usr/lib/powerpc64le-linux-gnu/libstdc++.so.6 (0x00007fc58b800000) 162s /lib64/ld64.so.2 (0x00007fc5935e0000) 162s libmpi.so.40 => /usr/lib/powerpc64le-linux-gnu/libmpi.so.40 (0x00007fc58b200000) 162s libopen-pal.so.80 => /usr/lib/powerpc64le-linux-gnu/libopen-pal.so.80 (0x00007fc58be80000) 162s libfabric.so.1 => /usr/lib/powerpc64le-linux-gnu/libfabric.so.1 (0x00007fc58ae00000) 162s libucp.so.0 => /usr/lib/powerpc64le-linux-gnu/libucp.so.0 (0x00007fc58b020000) 162s libucs.so.0 => /usr/lib/powerpc64le-linux-gnu/libucs.so.0 (0x00007fc58c350000) 162s libevent_core-2.1.so.7 => /usr/lib/powerpc64le-linux-gnu/libevent_core-2.1.so.7 (0x00007fc58bb90000) 162s libevent_pthreads-2.1.so.7 => /usr/lib/powerpc64le-linux-gnu/libevent_pthreads-2.1.so.7 (0x00007fc5933c0000) 162s libhwloc.so.15 => /usr/lib/powerpc64le-linux-gnu/libhwloc.so.15 (0x00007fc58b750000) 162s libpmix.so.2 => /usr/lib/powerpc64le-linux-gnu/libpmix.so.2 (0x00007fc58aa00000) 162s libucm.so.0 => /usr/lib/powerpc64le-linux-gnu/libucm.so.0 (0x00007fc58fe20000) 162s libuct.so.0 => /usr/lib/powerpc64le-linux-gnu/libuct.so.0 (0x00007fc58b6e0000) 162s libnl-3.so.200 => /usr/lib/powerpc64le-linux-gnu/libnl-3.so.200 (0x00007fc58f5b0000) 162s librdmacm.so.1 => /usr/lib/powerpc64le-linux-gnu/librdmacm.so.1 (0x00007fc58c300000) 162s libefa.so.1 => /usr/lib/powerpc64le-linux-gnu/libefa.so.1 (0x00007fc58d660000) 162s libibverbs.so.1 => /usr/lib/powerpc64le-linux-gnu/libibverbs.so.1 (0x00007fc58b690000) 162s libudev.so.1 => /usr/lib/powerpc64le-linux-gnu/libudev.so.1 (0x00007fc58ad80000) 162s libnl-route-3.so.200 => /usr/lib/powerpc64le-linux-gnu/libnl-route-3.so.200 (0x00007fc58a930000) 162s -------------------------------------------------------------------------- 162s Copying tests into working directory ... done! 162s CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel scalapack spglib 162s Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 162s Skipping QS/regtest-cusolver : missing required feature : cusolvermp 162s Skipping QS/regtest-dlaf : missing required feature : dlaf 162s Skipping QS/regtest-dlaf-2 : missing required feature : dlaf 162s Skipping xTB/regtest-gfn0 : missing required feature : libdftd4 162s Skipping xTB/regtest-gfn0-m1 : missing required feature : libdftd4 162s Skipping xTB/regtest-gfn0-m2 : missing required feature : libdftd4 162s Skipping xTB/regtest-gfn0-m3 : missing required feature : libdftd4 162s Skipping xTB/regtest-gfn0-m4 : missing required feature : libdftd4 162s Skipping QS/regtest-ec : missing required feature : libvori 162s Skipping QS/regtest-gpw-1 : missing required feature : libvori 162s Skipping SIRIUS/regtest-1 : missing required feature : sirius 163s Skipping QS/regtest-mp2-grad-1 : missing required feature : libvori 163s Skipping QS/regtest-gapw : missing required feature : libvori 163s Skipping QS/regtest-pao-5 : missing required feature : libtorch 163s Skipping QS/regtest-mp2-block : missing required feature : mpiranks%2==0 163s Skipping Fist/regtest-nequip : missing required feature : libtorch 163s Skipping QS/regtest-ecp-2 : missing required feature : libgrpp 163s Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks%2==0 163s Skipping QS/regtest-pexsi : missing required feature : pexsi 163s Skipping QS/regtest-cdft-3 : missing required feature : mpiranks%2==0 163s Skipping Fist/regtest-allegro : missing required feature : libtorch 163s Skipping QS/regtest-dft-vdw-corr-4 : missing required feature : libdftd4 163s Skipping QS/regtest-ecp : missing required feature : libgrpp 163s Skipping QS/regtest-as-3 : missing required feature : mpiranks%2==0 163s Skipping QS/regtest-smeagol-2 : missing required feature : libsmeagol 163s Skipping LIBTEST/libbqb : missing required feature : libbqb 163s Skipping TMC/regtest : missing required feature : mpiranks>1 164s Skipping LIBTEST/libvori : missing required feature : libvori 164s Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 164s Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 164s Skipping Fist/regtest-deepmd : missing required feature : deepmd 164s Skipping Fist/regtest-plumed2 : missing required feature : plumed2 164s Skipping Fist/regtest-quip : missing required feature : quip 164s Skipping QS/regtest-eht-guess : missing required feature : libdftd4 164s Skipping QS/regtest-trexio : missing required feature : trexio 164s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt-force-2 (1 of 47) 182s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt-force-2 182s h2o_f11.inp -17.23440655157913 RUNTIME FAIL 182s h2o_f12.inp -17.24573437816507 RUNTIME FAIL 182s h2o_f13.inp -17.23452935546845 RUNTIME FAIL 182s h2o_f14.inp -17.23440655155849 RUNTIME FAIL 182s h2o_f15.inp -17.23102902574072 RUNTIME FAIL 182s h2o_f16.inp -17.23102902574076 RUNTIME FAIL 182s h2o_f17.inp -17.23102902574070 RUNTIME FAIL 182s h2o_f18.inp RUNTIME FAIL 182s h2o_f19.inp -17.23102902573191 RUNTIME FAIL 182s h2o_f20.inp -17.23232840030505 RUNTIME FAIL 182s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt-force-2 (1 of 47) done in 20.00 sec 182s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/LIBTEST (2 of 47) 213s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/LIBTEST 213s test_01.inp - OK ( 2.46 sec) 213s test_02.inp - OK ( 0.51 sec) 213s test_pw.inp - OK ( 0.09 sec) 213s test_pw_02.inp - OK ( 0.00 sec) 213s test_pw_03.inp - OK ( 0.01 sec) 213s test_pw_04.inp - OK ( 1.90 sec) 213s test_pw_05.inp - OK ( 0.02 sec) 213s test_cp_fm_gemm_01.inp - OK ( 0.56 sec) 213s test_cp_fm_gemm_02.inp - OK ( 0.28 sec) 213s eig.inp - OK ( 0.01 sec) 213s dbcsr_mm_blas.inp - OK ( 0.04 sec) 213s dbcsr_multistack.inp - OK ( 0.10 sec) 213s dbcsr_types.inp - OK ( 0.09 sec) 213s dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.43 sec) 213s dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.37 sec) 213s dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.34 sec) 213s dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.35 sec) 213s dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.32 sec) 213s dbcsr_blocks_06.inp 165599.60719889530 OK ( 0.01 sec) 213s dbcsr_types_01.inp 215164151.09111804 OK ( 0.08 sec) 213s dbcsr_types_02.inp 215164151.09111804 OK ( 0.08 sec) 213s dbcsr_types_03.inp 215164151.09111804 OK ( 0.08 sec) 213s dbcsr_types_04.inp 215164151.09111804 OK ( 0.09 sec) 213s dbcsr_types_05.inp 215164151.09111804 OK ( 0.07 sec) 213s dbcsr_io_1.inp - OK ( 0.03 sec) 213s dbcsr_order_N.inp 1910924.8949438259 OK ( 1.59 sec) 213s dbm_blocks_01.inp 20978908949.261597 OK ( 0.34 sec) 213s dbm_blocks_02.inp 21229174127.238667 OK ( 0.31 sec) 213s dbm_blocks_03.inp 21561533688.640690 OK ( 0.29 sec) 213s dbm_blocks_04.inp 21304439095.777515 OK ( 0.29 sec) 213s dbm_blocks_05.inp 21455488291.450775 OK ( 0.29 sec) 213s dbm_blocks_06.inp 165599.60719889478 OK ( 0.02 sec) 213s dbm_order_N.inp 1910924.8949438115 OK ( 0.57 sec) 213s test_eri_mme_accuracy.inp - OK ( 1.04 sec) 213s test_eri_mme_accuracy_longrange.inp - OK ( 1.04 sec) 213s test_eri_mme_accuracy_yukawa.inp - OK ( 1.07 sec) 213s test_eri_mme_performance.inp - OK ( 1.30 sec) 213s test_minimax.inp - OK ( 0.24 sec) 213s test_shg_integrals_01.inp - OK ( 1.48 sec) 213s test_shg_integrals_02.inp - OK ( 0.68 sec) 213s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/LIBTEST (2 of 47) done in 31.00 sec 213s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-libxc (3 of 47) 230s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-libxc 230s H2O-hybrid-b3lyp_libxc_uks.inp RUNTIME FAIL 230s H2O_pbe_libxc_tddfpt-s.inp RUNTIME FAIL 230s H2O_lda_libxc_tddfpt-s.inp RUNTIME FAIL 230s H2O_pbe_libxc_tddfpt-t_uks.inp RUNTIME FAIL 230s H2O-hybrid-b3lyp_libxc.inp RUNTIME FAIL 230s H2O-hybrid-wb97mv-libxc.inp RUNTIME FAIL 230s H2O-hybrid-cam-lda0.inp RUNTIME FAIL 230s H2O_lda_libxc_tddfpt-t_uks.inp RUNTIME FAIL 230s H2O-tpssx_libxc.inp RUNTIME FAIL 230s diamond_br89_libxc_uks.inp RUNTIME FAIL 230s diamond_br89_libxc.inp RUNTIME FAIL 230s H2O-tpss_lsd.inp RUNTIME FAIL 230s H2O-hybrid-wb97x2lp-libxc.inp RUNTIME FAIL 230s H2O-hybrid-wb97x2tqz-libxc.inp RUNTIME FAIL 230s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-libxc (3 of 47) done in 19.00 sec 230s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hfx-periodic (4 of 47) 248s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hfx-periodic 248s H2O-trunc-2.inp RUNTIME FAIL 248s H2O-trunc-auto.inp RUNTIME FAIL 248s H2O-coul-0.inp RUNTIME FAIL 248s H2O-trunc-auto-md.inp -0.752385976523E+02 OK ( 2.32 sec) 248s CH3-trunc-auto.inp -39.13005530507510 OK ( 1.55 sec) 248s CH3-trunc-1.inp RUNTIME FAIL 248s CH3-trunc-auto-md.inp -0.387264301977E+02 OK ( 3.63 sec) 248s CH3-coul-0.inp RUNTIME FAIL 248s h2o-respa.inp RUNTIME FAIL 248s h2o-respa_restart.inp RUNTIME FAIL 248s H2O-id-auto.inp RUNTIME FAIL 248s graphene_periodic_XY.inp RUNTIME FAIL 248s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hfx-periodic (4 of 47) done in 18.00 sec 248s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/ATOM/regtest-2 (5 of 47) 269s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/ATOM/regtest-2 269s H.inp -0.499999999830 OK ( 0.15 sec) 269s He_1.inp -1.399307796698 OK ( 0.02 sec) 269s He_2.inp -1.336212351224 OK ( 0.02 sec) 269s He_3.inp -1.416270865184 OK ( 0.02 sec) 269s He_5.inp -1.408879880907 OK ( 0.02 sec) 269s F_1.inp -24.171954774816 OK ( 0.05 sec) 269s F_2.inp -24.171954774816 OK ( 0.07 sec) 269s F_3.inp -24.171954774816 OK ( 0.04 sec) 269s F_4.inp -23.517790822115 OK ( 0.03 sec) 269s F_5.inp -23.437623684262 OK ( 0.04 sec) 269s U.inp -25598.253318868869 OK ( 2.67 sec) 269s Ru.inp -15.9518066199 OK ( 1.61 sec) 269s Ru_basis.inp -15.951806619855 OK ( 0.03 sec) 269s Ru_conf.inp -15.9897774741 OK ( 2.77 sec) 269s atom_1.inp -0.462506882641 OK ( 0.03 sec) 269s atom_2.inp -0.356859139125 OK ( 0.03 sec) 269s atom_3.inp -0.462506882641 OK ( 0.03 sec) 269s atom_4.inp -0.146531730136 OK ( 0.03 sec) 269s atom_5.inp -0.462506882641 OK ( 0.03 sec) 269s atom_c1.inp -0.460470116001 OK ( 0.01 sec) 269s atom_c2.inp -0.348633649362 OK ( 0.01 sec) 269s atom_c3.inp -0.460470116001 OK ( 0.01 sec) 269s atom_c4.inp -0.038182392054 OK ( 0.01 sec) 269s atom_c5.inp -0.460470116001 OK ( 0.01 sec) 269s slater_0.inp -2.847630187388 OK ( 0.01 sec) 269s slater_1.inp -526.292493965898 OK ( 0.01 sec) 269s slater_2.inp -24.243036046111 OK ( 0.18 sec) 269s slater_3.inp -2.838751324071 OK ( 0.01 sec) 269s slater_4.inp 8.063992740899 OK ( 0.01 sec) 269s slater_5.inp 109583.1142107928 OK ( 0.02 sec) 269s slater_6.inp 3762956.0639045807 OK ( 0.08 sec) 269s slater_7.inp -2.8616551305 OK ( 0.55 sec) 269s slater_8.inp -0.1875976021 OK ( 0.02 sec) 269s slater_9.inp -525.7615443522 OK ( 0.09 sec) 269s slater_10.inp -2.841058209720 OK ( 0.01 sec) 269s Hg.inp -19601.624766751062 OK ( 1.75 sec) 269s C.inp -37.799871796427 OK ( 0.14 sec) 269s C_ADMM.inp -37.758721798836 OK ( 0.12 sec) 269s C_tpss.inp -37.801438870459 OK ( 0.21 sec) 269s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/ATOM/regtest-2 (5 of 47) done in 22.00 sec 269s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ri-rpa (6 of 47) 279s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ri-rpa 279s RI_RPA_H2O.inp RUNTIME FAIL 279s RI_RPA_H2O_overlap_metric.inp RUNTIME FAIL 279s RI_RPA_CH3.inp RUNTIME FAIL 279s RI_RPA_H2O_SYRK.inp RUNTIME FAIL 279s RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 1.43 sec) 279s RI_RPA_H2O_minimax.inp RUNTIME FAIL 279s RI_RPA_H2O_PBE0.inp RUNTIME FAIL 279s RI_RPA_H2O_PBE0_ADMM1.inp RUNTIME FAIL 279s RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL 279s RI_RPA_H2O_svd.inp RUNTIME FAIL 279s RI_RPA_H2O_overlap_metric_svd.inp RUNTIME FAIL 279s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ri-rpa (6 of 47) done in 11.00 sec 279s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/MC/regtest (7 of 47) 300s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/MC/regtest 300s MC_QS.inp RUNTIME FAIL 300s MC_QS_restart.inp RUNTIME FAIL 300s GEMC_NpT_box1.inp 0.49826574 OK ( 0.63 sec) 300s GEMC_NVT_box1.inp 0.49803069 OK ( 0.62 sec) 300s GEMC_swap_box1.inp 0.55872200 OK ( 1.07 sec) 300s canonical.inp 0.55333815 OK ( 0.08 sec) 300s canonical_bias.inp 0.38566238 OK ( 0.28 sec) 300s virial.inp -.723498E+03 OK ( 0.36 sec) 300s hmc.inp -2.49775342 OK ( 14.28 sec) 300s MC_QS_cluster.inp RUNTIME FAIL 300s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/MC/regtest (7 of 47) done in 22.00 sec 300s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-lvlshift (8 of 47) 306s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-lvlshift 306s c2h2-gpw-inverse.inp RUNTIME FAIL 306s c2h2-gpw-inverse.inp RUNTIME FAIL 306s c2h2-gpw-off.inp RUNTIME FAIL 306s c2h2-gpw-off.inp RUNTIME FAIL 306s c2h2-gpw-reduce.inp RUNTIME FAIL 306s c2h2-gpw-reduce.inp RUNTIME FAIL 306s c2h2-gpw-restore.inp RUNTIME FAIL 306s c2h2-gpw-restore.inp RUNTIME FAIL 306s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-lvlshift (8 of 47) done in 7.00 sec 306s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/DFTB/regtest-nonscc (9 of 47) 318s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/DFTB/regtest-nonscc 318s ch2o-1.inp -5.82072731467941 OK ( 0.04 sec) 318s ch2o-2.inp -5.82159061359821 OK ( 0.08 sec) 318s ch2o-3.inp -5.81373413468792 OK ( 0.06 sec) 318s ch2o-r.inp -5.81373413468792 OK ( 0.06 sec) 318s h2-1.inp -0.70875565358819 OK ( 0.02 sec) 318s h2-2.inp -0.70875565358819 OK ( 0.02 sec) 318s h2-3.inp -0.70875565358819 OK ( 0.02 sec) 318s h2-4.inp -0.71042952969308 OK ( 0.08 sec) 318s h2o-32_1.inp RUNTIME FAIL 318s h2o-32_2.inp RUNTIME FAIL 318s h2o-32_3.inp RUNTIME FAIL 318s h2o-32_4.inp RUNTIME FAIL 318s MoS.inp -2.99616182900092 OK ( 0.17 sec) 318s n2.inp -4.86560729574766 OK ( 0.04 sec) 318s s2.inp -4.83731808711857 OK ( 0.08 sec) 318s ch2o_atprop.inp -5.81281420275335 OK ( 0.04 sec) 318s MoS_atprop.inp -2.99616182900092 OK ( 0.16 sec) 318s h2o-32_atprop.inp RUNTIME FAIL 318s co2_1.inp -8.55586246566686 OK ( 0.03 sec) 318s co2_2.inp -8.55586246566686 OK ( 0.07 sec) 318s co2_3.inp -8.55586246566686 OK ( 0.04 sec) 318s si_kp1.inp -10.06358203475393 OK ( 0.34 sec) 318s si_kp2.inp - OK ( 4.11 sec) 318s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/DFTB/regtest-nonscc (9 of 47) done in 13.00 sec 318s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt (10 of 47) 343s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt 343s H2O_tddfpt-s-1.inp RUNTIME FAIL 343s H2O_tddfpt-t-1.inp RUNTIME FAIL 343s NO_tddfpt-s-1.inp 0.319837E+00 OK ( 3.65 sec) 343s NO_tddfpt-t-1.inp 0.324319E+00 OK ( 3.48 sec) 343s H2O_tddfpt-s-2.inp RUNTIME FAIL 343s H2O_tddfpt-t-2.inp RUNTIME FAIL 343s NO_tddfpt-t-2.inp 0.340342E+00 OK ( 4.91 sec) 343s H2O_tddfpt-s-3.inp RUNTIME FAIL 343s H2O_tddfpt-t-3.inp RUNTIME FAIL 343s NO_tddfpt-s-3.inp 0.326331E+00 OK ( 3.64 sec) 343s NO_tddfpt-t-3.inp 0.340342E+00 OK ( 4.16 sec) 343s H2O_tddfpt_NTO.inp RUNTIME FAIL 343s H2O_tddfpt_NTO_slist.inp RUNTIME FAIL 343s H2O_tddfpt_NTO_restart.inp RUNTIME FAIL 343s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt (10 of 47) done in 25.00 sec 343s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt-lri (11 of 47) 359s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt-lri 359s h2o_lri01_only_es.inp RUNTIME FAIL 359s h2o_lri02_es_and_gs.inp RUNTIME FAIL 359s h2o_hfxlr.inp RUNTIME FAIL 359s h2o_t01.inp RUNTIME FAIL 359s h2o_t02.inp RUNTIME FAIL 359s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-tddfpt-lri (11 of 47) done in 18.00 sec 359s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/DFTB/regtest (12 of 47) 374s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/DFTB/regtest 374s wdim_scc.inp -4.071762227106624 OK ( 0.05 sec) 374s wdim_nonscc.inp -4.103196491657346 OK ( 0.03 sec) 374s wdimmc_scc.inp -4.073207386660246 OK ( 0.05 sec) 374s wdimmc_nonscc.inp -4.104297786205958 OK ( 0.03 sec) 374s epc_1.inp -4.071784048619485 OK ( 0.07 sec) 374s epc_2.inp -4.071742011375122 OK ( 0.08 sec) 374s epc_3.inp -4.103221098162718 OK ( 0.04 sec) 374s epc_4.inp -4.071792193944630 OK ( 0.08 sec) 374s fdeb_1.inp - OK ( 0.83 sec) 374s fdeb_2.inp - OK ( 1.26 sec) 374s fdeb_3.inp - OK ( 0.41 sec) 374s fdeb_4.inp - OK ( 1.45 sec) 374s fdeb_5.inp - OK ( 0.85 sec) 374s fdeb_6.inp - OK ( 1.80 sec) 374s fdeb_7.inp - OK ( 3.29 sec) 374s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/DFTB/regtest (12 of 47) done in 15.00 sec 374s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ri-mp2 (13 of 47) 379s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ri-mp2 379s RI_MP2_H2O.inp RUNTIME FAIL 379s RI_MP2_H2O_MME.inp RUNTIME FAIL 379s RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL 379s RI_MP2_CH3.inp RUNTIME FAIL 379s RI_MP2_CH3_single_group.inp RUNTIME FAIL 379s RI_MP2_CH3_auto.inp RUNTIME FAIL 379s RI_MP2_H2O_svd.inp RUNTIME FAIL 379s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ri-mp2 (13 of 47) done in 7.00 sec 379s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hirshfeld (14 of 47) 385s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hirshfeld 385s htest_1.inp RUNTIME FAIL 385s htest_2.inp RUNTIME FAIL 385s htest_3.inp RUNTIME FAIL 385s htest_4.inp RUNTIME FAIL 385s htest_5.inp RUNTIME FAIL 385s htest_6.inp RUNTIME FAIL 385s htest_7.inp RUNTIME FAIL 385s htest_8.inp RUNTIME FAIL 385s htest_9.inp RUNTIME FAIL 385s hlsd_1.inp RUNTIME FAIL 385s hlsd_2.inp RUNTIME FAIL 385s hlsd_3.inp RUNTIME FAIL 385s hlsd_4.inp RUNTIME FAIL 385s hlsd_5.inp RUNTIME FAIL 385s hlsd_6.inp RUNTIME FAIL 385s hlsd_7.inp RUNTIME FAIL 385s hlsd_8.inp RUNTIME FAIL 385s hlsd_9.inp RUNTIME FAIL 385s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hirshfeld (14 of 47) done in 6.00 sec 385s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-gpw-2-1 (15 of 47) 406s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-gpw-2-1 406s H2-vib.inp 3855.524137 OK ( 3.58 sec) 406s H2-vib_tc.inp -5.75148845 OK ( 3.63 sec) 406s N2_raman.inp 2662.743559 OK ( 9.03 sec) 406s H2O-2.inp RUNTIME FAIL 406s H2O-3.inp RUNTIME FAIL 406s H2O-4.inp RUNTIME FAIL 406s ZrO.inp RUNTIME FAIL 406s Ar-12.inp -21.04251999575907 OK ( 0.49 sec) 406s Ar-13.inp -21.12624107439710 OK ( 0.78 sec) 406s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-gpw-2-1 (15 of 47) done in 21.00 sec 406s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-2-erf (16 of 47) 417s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-2-erf 417s H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.18 sec) 417s H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.17 sec) 417s H2O-qmmm-gauss-14-geep-4.inp -12.90733560862244 OK ( 0.17 sec) 417s H2O-qmmm-gauss-14-geep-5.inp -12.92642686633918 OK ( 0.29 sec) 417s H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.12 sec) 417s H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.16 sec) 417s H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.16 sec) 417s H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.16 sec) 417s H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.16 sec) 417s H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.15 sec) 417s H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.15 sec) 417s H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.17 sec) 417s H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.25 sec) 417s H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.89 sec) 417s H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 0.85 sec) 417s H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 0.90 sec) 417s H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 1.18 sec) 417s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-2-erf (16 of 47) done in 12.00 sec 417s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-dm-ls-scf-4 (17 of 47) 428s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-dm-ls-scf-4 428s H2O-dft-ls-DEFAULTS.inp -17.031737705912363 OK ( 0.34 sec) 428s H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 0.37 sec) 428s H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.36 sec) 428s H2O-dft-ls-PROOT4.inp -17.031737702677940 OK ( 0.34 sec) 428s H2O-dft-ls-PROOT5.inp -17.031737600352226 OK ( 0.36 sec) 428s H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.35 sec) 428s H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156239 OK ( 0.36 sec) 428s H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156239 OK ( 0.36 sec) 428s H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156168 OK ( 0.37 sec) 428s H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162676 OK ( 0.35 sec) 428s H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912363 OK ( 0.37 sec) 428s H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 0.39 sec) 428s H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.42 sec) 428s H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156239 OK ( 0.40 sec) 428s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156242 OK ( 0.35 sec) 428s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156242 OK ( 0.36 sec) 428s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-dm-ls-scf-4 (17 of 47) done in 12.00 sec 428s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ps-implicit-2-3 (18 of 47) 446s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ps-implicit-2-3 446s H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 11.50 sec) 446s H2O_mixed_periodic_cylindrical.inp -17.32193400041622 OK ( 5.91 sec) 446s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ps-implicit-2-3 (18 of 47) done in 19.00 sec 446s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-polar (19 of 47) 457s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-polar 457s h2o_LRraman.inp 0.006179870499 OK ( 0.31 sec) 457s h2o_LRraman_loc.inp 0.009267643345 OK ( 5.12 sec) 457s h2o_LRraman_noort.inp 0.020215112241 OK ( 1.22 sec) 457s H2O_md_polar.inp RUNTIME FAIL 457s xTB_LRraman.inp 0.807352993847 OK ( 0.13 sec) 457s xTB_LRraman_loc.inp 0.807352993847 OK ( 0.10 sec) 457s h2o_LRraman_LRI.inp 0.004283564199 OK ( 2.39 sec) 457s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-polar (19 of 47) done in 12.00 sec 457s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hfx-stress (20 of 47) 476s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hfx-stress 476s ch3-admm.inp -7.17220679418E+04 OK ( 6.82 sec) 476s ch3.inp 2.83902801964E+05 OK ( 3.15 sec) 476s ch4-admm.inp -7.10696705917E+04 OK ( 5.70 sec) 476s h2o.inp 1.26297506238E+05 OK ( 2.18 sec) 476s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hfx-stress (20 of 47) done in 20.00 sec 476s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-gapw (21 of 47) 488s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-gapw 488s C11H24-qmmmgapwall-gauss-0.inp RUNTIME FAIL 488s C11H24-qmmmgapw-gauss-0.inp RUNTIME FAIL 488s H2O-qmmm-gapw-fdbg.inp -15.85173442489612 OK ( 7.59 sec) 488s H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 2.89 sec) 488s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-gapw (21 of 47) done in 12.00 sec 488s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/SE/regtest_2 (22 of 47) 494s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/SE/regtest_2 494s nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.38 sec) 494s nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.50 sec) 494s water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.43 sec) 494s water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.43 sec) 494s water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.30 sec) 494s water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.46 sec) 494s water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.33 sec) 494s water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.42 sec) 494s Si_tersoff_qmmm.inp RUNTIME FAIL 494s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/SE/regtest_2 (22 of 47) done in 7.00 sec 494s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/Fist/regtest-11 (23 of 47) 501s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/Fist/regtest-11 501s H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.20 sec) 501s H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.23 sec) 501s H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.18 sec) 501s H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.20 sec) 501s H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.27 sec) 501s H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.20 sec) 501s H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.23 sec) 501s H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.25 sec) 501s H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.28 sec) 501s H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.18 sec) 501s H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.20 sec) 501s H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.22 sec) 501s H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.20 sec) 501s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/Fist/regtest-11 (23 of 47) done in 7.00 sec 501s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ot-refine-3 (24 of 47) 507s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ot-refine-3 507s h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.28 sec) 507s h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.29 sec) 507s o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232896 OK ( 0.50 sec) 507s o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 0.55 sec) 507s h2o_ot_refine_3.inp -17.08884672065211 OK ( 0.20 sec) 507s h2o_ot_refine_4.inp RUNTIME FAIL 507s o2_ot_refine_3.inp -31.60858514413052 OK ( 0.31 sec) 507s o2_ot_refine_4.inp RUNTIME FAIL 507s h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.10 sec) 507s h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.09 sec) 507s h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.15 sec) 507s h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.12 sec) 507s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-ot-refine-3 (24 of 47) done in 7.00 sec 507s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/FARMING/regtest-1 (25 of 47) 513s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/FARMING/regtest-1 513s farming-1.inp - OK ( 0.39 sec) 513s farming-2.inp - OK ( 0.34 sec) 513s farming-3.inp - OK ( 0.34 sec) 513s farming-4.inp - OK ( 0.39 sec) 513s farming-5.inp - OK ( 0.40 sec) 513s farming-6.inp - OK ( 0.35 sec) 513s farming-7.inp - OK ( 0.38 sec) 513s farming-8.inp - OK ( 0.37 sec) 513s farming-9.inp - OK ( 0.09 sec) 513s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/FARMING/regtest-1 (25 of 47) done in 7.00 sec 513s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-md-lgvregion (26 of 47) 518s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-md-lgvregion 518s langevin_regions-1.inp RUNTIME FAIL 518s langevin_regions-2.inp RUNTIME FAIL 518s langevin_regions-3.inp RUNTIME FAIL 518s langevin_regions-4.inp RUNTIME FAIL 518s langevin_regions-5.inp -34.36743843099325 OK ( 1.06 sec) 518s langevin_regions-6.inp -34.36335813030995 OK ( 1.07 sec) 518s langevin_regions-7.inp -34.37404120268137 OK ( 1.01 sec) 518s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-md-lgvregion (26 of 47) done in 6.00 sec 518s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-4 (27 of 47) 526s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-4 526s crys_per_qmmm.inp -0.08375440741138 OK ( 0.89 sec) 526s crys_per_qmmm_anal.inp -0.03306937253928 OK ( 0.93 sec) 526s crys_per_qmmm_spln.inp -0.03306936689224 OK ( 1.20 sec) 526s crys_per_qmmm_none.inp -0.08375440741161 OK ( 0.58 sec) 526s acn-qmmm-re.inp RUNTIME FAIL 526s acn-conn-1.inp RUNTIME FAIL 526s wat_nacl.inp -16.691503876246998 OK ( 1.11 sec) 526s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-4 (27 of 47) done in 9.00 sec 526s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-all-electron (28 of 47) 529s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-all-electron 529s H2O-xrd.inp RUNTIME FAIL 529s H2O-rhotot-cube.inp RUNTIME FAIL 529s NO2-rhotot-cube.inp RUNTIME FAIL 529s H2O-rho_hard_approx-cube.inp RUNTIME FAIL 529s NO2-rho_hard_approx-cube.inp RUNTIME FAIL 529s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-all-electron (28 of 47) done in 3.00 sec 529s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-gapw-2 (29 of 47) 533s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-gapw-2 533s Li-ROKS.inp -7.33891040994163 OK ( 0.69 sec) 533s NO2-ROKS.inp RUNTIME FAIL 533s C-levelshift.inp -37.44694658478250 OK ( 0.64 sec) 533s H2-pbe-restart-run.inp RUNTIME FAIL 533s H2-pbe-restart-rerun.inp RUNTIME FAIL 533s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-gapw-2 (29 of 47) done in 5.00 sec 533s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-mp2-1 (30 of 47) 537s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-mp2-1 537s H2O-01.inp RUNTIME FAIL 537s Li.inp RUNTIME FAIL 537s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-mp2-1 (30 of 47) done in 5.00 sec 537s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hybrid-1 (31 of 47) 542s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hybrid-1 542s H2O-hybrid-bhandh.inp RUNTIME FAIL 542s H2O-hybrid-bhandhlyp.inp RUNTIME FAIL 542s H2O-hybrid-pbe0.inp RUNTIME FAIL 542s H2O-hybrid-b3lyp.inp RUNTIME FAIL 542s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-hybrid-1 (31 of 47) done in 6.00 sec 542s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-optbas (32 of 47) 547s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-optbas 547s H2O-ref.inp -17.02896604845323 OK ( 0.85 sec) 547s H2-ref.inp -1.11824989194244 OK ( 0.53 sec) 547s opt-1.inp RUNTIME FAIL 547s opt-2.inp RUNTIME FAIL 547s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-optbas (32 of 47) done in 5.00 sec 547s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-almo-eda (33 of 47) 547s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-almo-eda 547s almo-eda-x.inp RUNTIME FAIL 547s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-almo-eda (33 of 47) done in 2.00 sec 547s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-cdft-3-1 (34 of 47) 553s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-cdft-3-1 553s HeH-noconstraint.inp -3.01067446615065 OK ( 1.02 sec) 553s HeH-cdft-state-1.inp 0.048406444545 OK ( 1.24 sec) 553s HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 1.33 sec) 553s HeH-mixed-cdft-reversed-1.inp 616.641603574222 OK ( 0.38 sec) 553s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-cdft-3-1 (34 of 47) done in 6.00 sec 553s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-pao-3 (35 of 47) 556s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-pao-3 556s He_ref.inp -2.889334869153457 OK ( 0.45 sec) 556s He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.26 sec) 556s He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.25 sec) 556s He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.25 sec) 556s He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.24 sec) 556s He_pao_initguess_equi.inp -2.888972913384499 OK ( 0.25 sec) 556s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-pao-3 (35 of 47) done in 4.00 sec 556s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-double-hybrid-2 (36 of 47) 560s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-double-hybrid-2 560s H2O_B2GPPLYP.inp RUNTIME FAIL 560s H2O_DSD-BLYP.inp RUNTIME FAIL 560s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-double-hybrid-2 (36 of 47) done in 5.00 sec 560s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-sccs-2 (37 of 47) 565s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-sccs-2 565s H2O_sccs_otdiis_cd5.inp -17.22654049702944 OK ( 5.22 sec) 565s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-sccs-2 (37 of 47) done in 7.00 sec 566s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-properties/resp (38 of 47) 568s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-properties/resp 568s CH3OH_nonperiodic.inp RUNTIME FAIL 568s CH3OH_periodic.inp RUNTIME FAIL 568s graphite.inp RUNTIME FAIL 568s CH3OH_periodic_repeat.inp RUNTIME FAIL 568s graphite_REPEAT.inp RUNTIME FAIL 568s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-properties/resp (38 of 47) done in 3.00 sec 568s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/NEB/regtest-1 (39 of 47) 573s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/NEB/regtest-1 573s 2gly_B-NEB.inp -0.25722568775120 OK ( 0.83 sec) 573s 2gly_CI-NEB.inp -0.18925537289870 OK ( 0.86 sec) 573s 2gly_EB-NEB.inp 49.32408422891248 OK ( 0.85 sec) 573s 2gly_IT-NEB.inp 0.38518828458693 OK ( 0.68 sec) 573s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/NEB/regtest-1 (39 of 47) done in 6.00 sec 573s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/SE/regtest-3-1 (40 of 47) 575s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/SE/regtest-3-1 575s H2O-MNDO-2.inp -351.42145109555833 OK ( 0.14 sec) 575s H-0.inp -0.319258384771667 OK ( 0.04 sec) 575s H2-0.inp -0.993280881213762 OK ( 0.10 sec) 575s H2.inp -0.037305167769230 OK ( 0.07 sec) 575s H2O-MNDO.inp -12.913048351744976 OK ( 0.40 sec) 575s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/SE/regtest-3-1 (40 of 47) done in 3.00 sec 575s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/optimize_input/regtest-1 (41 of 47) 577s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/optimize_input/regtest-1 577s argon-ref.inp - OK ( 0.06 sec) 577s driver.inp 0.1072347063760514E+03 OK ( 0.25 sec) 577s driver-restart.inp 0.1076965059321575E+03 OK ( 0.49 sec) 577s driver-stride.inp 0.1072343388958498E+03 OK ( 0.13 sec) 577s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/optimize_input/regtest-1 (41 of 47) done in 3.00 sec 577s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/SWARM/regtest-glbopt-1 (42 of 47) 578s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/SWARM/regtest-glbopt-1 578s LJ10_minhop_1.inp RUNTIME FAIL 578s LJ10_minhop_2.inp RUNTIME FAIL 578s LJ10_mincrawl_1.inp RUNTIME FAIL 578s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/SWARM/regtest-glbopt-1 (42 of 47) done in 2.00 sec 578s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-linearscaling (43 of 47) 579s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-linearscaling 579s test-shrt.inp - OK ( 0.31 sec) 579s w3-filter.inp RUNTIME FAIL 579s w3-filter-2.inp -78.30555080313515 OK ( 0.19 sec) 579s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-linearscaling (43 of 47) done in 2.00 sec 579s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/FE/regtest-2 (44 of 47) 583s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/FE/regtest-2 583s Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.37 sec) 583s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/FE/regtest-2 (44 of 47) done in 5.00 sec 583s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-lrigpw (45 of 47) 583s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-lrigpw 583s C11H24-qmmm-gauss-0-lrigpw.inp RUNTIME FAIL 583s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QMMM/QS/regtest-lrigpw (45 of 47) done in 1.00 sec 583s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-fftw (46 of 47) 584s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-fftw 584s H2-big-1.inp -28.149134408985862 OK ( 0.65 sec) 584s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-fftw (46 of 47) done in 1.00 sec 584s Starting regression tests in /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-elpa (47 of 47) 585s >>> /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-elpa 585s H2O-6.inp RUNTIME FAIL 585s <<< /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/tests/QS/regtest-elpa (47 of 47) done in 1.00 sec 585s -------------------------------------------------------------------------- 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f11.inp.out 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.2 0.44844774 -16.5257158330 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.0 0.14797270 -17.1523388817 -6.27E-01 585s 3 OT DIIS 0.80E-01 0.0 0.09477568 -17.2016984400 -4.94E-02 585s 4 OT DIIS 0.80E-01 0.0 0.05819820 -17.2225725986 -2.09E-02 585s 5 OT DIIS 0.80E-01 0.0 0.03844052 -17.2310691450 -8.50E-03 585s 6 OT DIIS 0.80E-01 0.0 0.01092537 -17.2337833043 -2.71E-03 585s 7 OT DIIS 0.80E-01 0.0 0.00432619 -17.2342985488 -5.15E-04 585s 8 OT DIIS 0.80E-01 0.0 0.00218457 -17.2343908543 -9.23E-05 585s 9 OT DIIS 0.80E-01 0.0 0.00050209 -17.2344047237 -1.39E-05 585s 10 OT DIIS 0.80E-01 0.0 0.00018601 -17.2344062874 -1.56E-06 585s 11 OT DIIS 0.80E-01 0.0 0.00007351 -17.2344065095 -2.22E-07 585s 12 OT DIIS 0.80E-01 0.0 0.00004439 -17.2344065422 -3.28E-08 585s 13 OT DIIS 0.80E-01 0.0 0.00003852 -17.2344065465 -4.32E-09 585s 14 OT DIIS 0.80E-01 0.0 0.00000942 -17.2344065509 -4.40E-09 585s 15 OT DIIS 0.80E-01 0.0 0.00000353 -17.2344065515 -5.43E-10 585s 16 OT DIIS 0.80E-01 0.0 0.00000195 -17.2344065516 -6.55E-11 585s 17 OT DIIS 0.80E-01 0.0 0.00000102 -17.2344065516 -2.30E-11 585s 18 OT DIIS 0.80E-01 0.0 0.00000034 -17.2344065516 -4.29E-12 585s 585s *** SCF run converged in 18 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988192 0.0000011808 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012227 585s Total charge density g-space grids: 0.0000012227 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.09760359581937 585s Hartree energy: 17.77403728939019 585s Exchange-correlation energy: -3.28083387085364 585s Hartree-Fock Exchange energy: -0.99232311825544 585s 585s Total energy: -17.23440655157913 585s 585s outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -17.2344065516 585s outer SCF loop converged in 1 iterations or 18 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PBE: 585s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 585s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[18343,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f12.inp.out 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.2 0.44623310 -16.5374101355 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.1 0.14841447 -17.1627937426 -6.25E-01 585s 3 OT DIIS 0.80E-01 0.1 0.09447380 -17.2122385784 -4.94E-02 585s 4 OT DIIS 0.80E-01 0.1 0.05700136 -17.2341548763 -2.19E-02 585s 5 OT DIIS 0.80E-01 0.1 0.03864084 -17.2422923944 -8.14E-03 585s 6 OT DIIS 0.80E-01 0.1 0.01249418 -17.2450484462 -2.76E-03 585s 7 OT DIIS 0.80E-01 0.1 0.00503020 -17.2456096155 -5.61E-04 585s 8 OT DIIS 0.80E-01 0.1 0.00288858 -17.2457133645 -1.04E-04 585s 9 OT DIIS 0.80E-01 0.1 0.00056567 -17.2457319262 -1.86E-05 585s 10 OT DIIS 0.80E-01 0.1 0.00020396 -17.2457340522 -2.13E-06 585s 11 OT DIIS 0.80E-01 0.1 0.00007535 -17.2457343339 -2.82E-07 585s 12 OT DIIS 0.80E-01 0.1 0.00004158 -17.2457343689 -3.50E-08 585s 13 OT DIIS 0.80E-01 0.1 0.00003720 -17.2457343738 -4.97E-09 585s 14 OT DIIS 0.80E-01 0.1 0.00000938 -17.2457343776 -3.73E-09 585s 15 OT DIIS 0.80E-01 0.1 0.00000349 -17.2457343781 -5.15E-10 585s 16 OT DIIS 0.80E-01 0.1 0.00000188 -17.2457343781 -6.45E-11 585s 17 OT DIIS 0.80E-01 0.1 0.00000105 -17.2457343782 -1.95E-11 585s 18 OT DIIS 0.80E-01 0.1 0.00000032 -17.2457343782 -4.17E-12 585s 585s *** SCF run converged in 18 steps *** 585s 585s 585s Electronic density on regular grids: -8.0000011725 -0.0000011725 585s Core density on regular grids: 7.9999999578 -0.0000000422 585s Total charge density on r-space grids: -0.0000012147 585s Total charge density g-space grids: -0.0000012147 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.03968477590652 585s Hartree energy: 17.80868816041121 585s Exchange-correlation energy: -3.27181363387839 585s Hartree-Fock Exchange energy: -0.98940323292479 585s 585s Total energy: -17.24573437816507 585s 585s outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -17.2457343782 585s outer SCF loop converged in 1 iterations or 18 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PADE: 585s FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) 585s KERNEL| Spin symmetry of excitations Triplet 585s TDDFPT| Number of states calculated 1 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[25318,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f13.inp.out 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.3 0.22425230 -16.5257306403 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.1 0.14535785 -16.9863841902 -4.61E-01 585s 3 OT DIIS 0.80E-01 0.1 0.13061095 -17.1228148372 -1.36E-01 585s 4 OT DIIS 0.80E-01 0.1 0.04794410 -17.1946678721 -7.19E-02 585s 5 OT DIIS 0.80E-01 0.1 0.05583975 -17.2101040676 -1.54E-02 585s 6 OT DIIS 0.80E-01 0.1 0.02091281 -17.2305778719 -2.05E-02 585s 7 OT DIIS 0.80E-01 0.1 0.01761640 -17.2322781907 -1.70E-03 585s 8 OT DIIS 0.80E-01 0.1 0.00325962 -17.2342986935 -2.02E-03 585s 9 OT DIIS 0.80E-01 0.1 0.00164162 -17.2344658941 -1.67E-04 585s 10 OT DIIS 0.80E-01 0.1 0.00082336 -17.2345135303 -4.76E-05 585s 11 OT DIIS 0.80E-01 0.1 0.00035103 -17.2345265208 -1.30E-05 585s 12 OT DIIS 0.80E-01 0.1 0.00018895 -17.2345284042 -1.88E-06 585s 13 OT DIIS 0.80E-01 0.1 0.00010279 -17.2345290719 -6.68E-07 585s 14 OT DIIS 0.80E-01 0.1 0.00003793 -17.2345293136 -2.42E-07 585s 15 OT DIIS 0.80E-01 0.1 0.00002765 -17.2345293321 -1.85E-08 585s 16 OT DIIS 0.80E-01 0.1 0.00001221 -17.2345293512 -1.91E-08 585s 17 OT DIIS 0.80E-01 0.1 0.00000384 -17.2345293551 -3.85E-09 585s 18 OT DIIS 0.80E-01 0.1 0.00000279 -17.2345293553 -2.00E-10 585s 19 OT DIIS 0.80E-01 0.1 0.00000084 -17.2345293555 -2.07E-10 585s 585s *** SCF run converged in 19 steps *** 585s 585s 585s Electronic density on regular grids: -8.0000000014 -0.0000000014 585s Core density on regular grids: 8.0000000000 -0.0000000000 585s Total charge density on r-space grids: -0.0000000014 585s Total charge density g-space grids: -0.0000000014 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.09826668024306 585s Hartree energy: 17.77332350772233 585s Exchange-correlation energy: -3.28087789246720 585s Hartree-Fock Exchange energy: -0.99235120328702 585s 585s Total energy: -17.23452935546845 585s 585s outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -17.2345293555 585s outer SCF loop converged in 1 iterations or 19 steps 585s 585s 585s Integrated absolute spin density : 0.0000000000 585s Ideal and single determinant S**2 : 0.000000 0.000000 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 585s KERNEL| Spin symmetry of excitations Unrestricted 585s TDDFPT| Number of states calculated 5 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[55231,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f14.inp.out 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.3 0.22422387 -16.5257158330 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.1 0.14533624 -16.9862969209 -4.61E-01 585s 3 OT DIIS 0.80E-01 0.1 0.13083855 -17.1223895824 -1.36E-01 585s 4 OT DIIS 0.80E-01 0.1 0.04801065 -17.1944950623 -7.21E-02 585s 5 OT DIIS 0.80E-01 0.1 0.05591364 -17.2099083469 -1.54E-02 585s 6 OT DIIS 0.80E-01 0.1 0.02097001 -17.2304378839 -2.05E-02 585s 7 OT DIIS 0.80E-01 0.1 0.01761213 -17.2321539061 -1.72E-03 585s 8 OT DIIS 0.80E-01 0.1 0.00325780 -17.2341750626 -2.02E-03 585s 9 OT DIIS 0.80E-01 0.1 0.00164842 -17.2343424531 -1.67E-04 585s 10 OT DIIS 0.80E-01 0.1 0.00082445 -17.2343905854 -4.81E-05 585s 11 OT DIIS 0.80E-01 0.1 0.00035275 -17.2344036841 -1.31E-05 585s 12 OT DIIS 0.80E-01 0.1 0.00018990 -17.2344055887 -1.90E-06 585s 13 OT DIIS 0.80E-01 0.1 0.00010346 -17.2344062636 -6.75E-07 585s 14 OT DIIS 0.80E-01 0.1 0.00003817 -17.2344065091 -2.45E-07 585s 15 OT DIIS 0.80E-01 0.1 0.00002787 -17.2344065278 -1.87E-08 585s 16 OT DIIS 0.80E-01 0.1 0.00001217 -17.2344065473 -1.96E-08 585s 17 OT DIIS 0.80E-01 0.1 0.00000382 -17.2344065512 -3.83E-09 585s 18 OT DIIS 0.80E-01 0.1 0.00000279 -17.2344065514 -1.96E-10 585s 19 OT DIIS 0.80E-01 0.1 0.00000088 -17.2344065516 -2.05E-10 585s 585s *** SCF run converged in 19 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988192 0.0000011808 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012227 585s Total charge density g-space grids: 0.0000012227 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.09760399202038 585s Hartree energy: 17.77403664106242 585s Exchange-correlation energy: -3.28083369819892 585s Hartree-Fock Exchange energy: -0.99232303876275 585s 585s Total energy: -17.23440655155849 585s 585s outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -17.2344065516 585s outer SCF loop converged in 1 iterations or 19 steps 585s 585s 585s Integrated absolute spin density : 0.0000000000 585s Ideal and single determinant S**2 : 0.000000 0.000000 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PBE: 585s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 585s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 585s KERNEL| Spin symmetry of excitations Unrestricted 585s TDDFPT| Number of states calculated 1 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[28149,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f15.inp.out 585s Precond_solver : DEFAULT 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.2 0.44846627 -16.5255755676 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.0 0.14819939 -17.1497336440 -6.24E-01 585s 3 OT DIIS 0.80E-01 0.0 0.09575378 -17.1984062015 -4.87E-02 585s 4 OT DIIS 0.80E-01 0.0 0.05868575 -17.2190099398 -2.06E-02 585s 5 OT DIIS 0.80E-01 0.1 0.03881878 -17.2276036288 -8.59E-03 585s 6 OT DIIS 0.80E-01 0.0 0.01078441 -17.2303806053 -2.78E-03 585s 7 OT DIIS 0.80E-01 0.0 0.00424291 -17.2309163485 -5.36E-04 585s 8 OT DIIS 0.80E-01 0.0 0.00203256 -17.2310142202 -9.79E-05 585s 9 OT DIIS 0.80E-01 0.0 0.00047746 -17.2310274274 -1.32E-05 585s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 585s 11 OT DIIS 0.80E-01 0.0 0.00007496 -17.2310289824 -2.06E-07 585s 12 OT DIIS 0.80E-01 0.0 0.00004613 -17.2310290161 -3.38E-08 585s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 585s 14 OT DIIS 0.80E-01 0.0 0.00000957 -17.2310290251 -4.51E-09 585s 15 OT DIIS 0.80E-01 0.0 0.00000380 -17.2310290256 -5.70E-10 585s 16 OT DIIS 0.80E-01 0.0 0.00000205 -17.2310290257 -7.95E-11 585s 17 OT DIIS 0.80E-01 0.0 0.00000107 -17.2310290257 -2.57E-11 585s 18 OT DIIS 0.80E-01 0.0 0.00000038 -17.2310290257 -4.70E-12 585s 585s *** SCF run converged in 18 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988224 0.0000011776 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012195 585s Total charge density g-space grids: 0.0000012195 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.07830701803932 585s Hartree energy: 17.78950538792266 585s Exchange-correlation energy: -3.27779158026687 585s Hartree-Fock Exchange energy: -0.98815940375622 585s 585s Total energy: -17.23102902574072 585s 585s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 585s outer SCF loop converged in 1 iterations or 18 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[40506,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f16.inp.out 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.6 0.44846627 -16.5255755676 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.0 0.14819939 -17.1497336440 -6.24E-01 585s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 585s 4 OT DIIS 0.80E-01 0.0 0.05868575 -17.2190099398 -2.06E-02 585s 5 OT DIIS 0.80E-01 0.0 0.03881878 -17.2276036288 -8.59E-03 585s 6 OT DIIS 0.80E-01 0.0 0.01078441 -17.2303806053 -2.78E-03 585s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 585s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 585s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 585s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 585s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 585s 12 OT DIIS 0.80E-01 0.0 0.00004613 -17.2310290161 -3.38E-08 585s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 585s 14 OT DIIS 0.80E-01 0.0 0.00000957 -17.2310290251 -4.51E-09 585s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 585s 16 OT DIIS 0.80E-01 0.0 0.00000205 -17.2310290257 -7.95E-11 585s 17 OT DIIS 0.80E-01 0.0 0.00000107 -17.2310290257 -2.57E-11 585s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.70E-12 585s 585s *** SCF run converged in 18 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988224 0.0000011776 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012195 585s Total charge density g-space grids: 0.0000012195 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.07830701803930 585s Hartree energy: 17.78950538792266 585s Exchange-correlation energy: -3.27779158026688 585s Hartree-Fock Exchange energy: -0.98815940375623 585s 585s Total energy: -17.23102902574076 585s 585s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 585s outer SCF loop converged in 1 iterations or 18 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PBE: 585s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 585s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[10027,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f17.inp.out 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.3 0.44846627 -16.5255755676 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.0 0.14819939 -17.1497336440 -6.24E-01 585s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 585s 4 OT DIIS 0.80E-01 0.0 0.05868575 -17.2190099398 -2.06E-02 585s 5 OT DIIS 0.80E-01 0.0 0.03881878 -17.2276036288 -8.59E-03 585s 6 OT DIIS 0.80E-01 0.1 0.01078441 -17.2303806053 -2.78E-03 585s 7 OT DIIS 0.80E-01 0.0 0.00424291 -17.2309163485 -5.36E-04 585s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 585s 9 OT DIIS 0.80E-01 0.0 0.00047746 -17.2310274274 -1.32E-05 585s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 585s 11 OT DIIS 0.80E-01 0.0 0.00007496 -17.2310289824 -2.06E-07 585s 12 OT DIIS 0.80E-01 0.0 0.00004613 -17.2310290161 -3.38E-08 585s 13 OT DIIS 0.80E-01 0.0 0.00003933 -17.2310290206 -4.43E-09 585s 14 OT DIIS 0.80E-01 0.0 0.00000957 -17.2310290251 -4.51E-09 585s 15 OT DIIS 0.80E-01 0.0 0.00000380 -17.2310290256 -5.70E-10 585s 16 OT DIIS 0.80E-01 0.0 0.00000205 -17.2310290257 -7.95E-11 585s 17 OT DIIS 0.80E-01 0.0 0.00000107 -17.2310290257 -2.57E-11 585s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.68E-12 585s 585s *** SCF run converged in 18 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988224 0.0000011776 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012195 585s Total charge density g-space grids: 0.0000012195 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.07830701803931 585s Hartree energy: 17.78950538792268 585s Exchange-correlation energy: -3.27779158026686 585s Hartree-Fock Exchange energy: -0.98815940375622 585s 585s Total energy: -17.23102902574070 585s 585s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 585s outer SCF loop converged in 1 iterations or 18 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PBE: 585s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 585s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 585s KERNEL| Spin symmetry of excitations Triplet 585s TDDFPT| Number of states calculated 1 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[34862,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f18.inp.out 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Outer loop SCF in use 585s No variables optimised in outer loop 585s eps_scf 1.00E-06 585s max_scf 10 585s No outer loop optimization 585s step_size 5.00E-01 585s 585s BFGS| Use rational function optimization for step estimation: NO 585s BFGS| Use model Hessian for initial guess: YES 585s BFGS| Restart Hessian: NO 585s BFGS| Trust radius: 0.472 585s 585s ******************************************************************************* 585s *** STARTING GEOMETRY OPTIMIZATION *** 585s *** BFGS *** 585s ******************************************************************************* 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 17 585s Number of independent orbital functions: 17 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : DIIS : direct inversion 585s in the iterative subspace 585s using 7 DIIS vectors 585s safer DIIS on 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s stepsize : 0.15000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 make_full_all 585s 10 make_preconditioner 585s 9 prepare_preconditioner 585s 8 init_scf_loop 585s 7 scf_env_do_scf 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[49083,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f19.inp.out 585s 1 OT DIIS 0.80E-01 0.4 0.22423314 -16.5255755676 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.1 0.14488806 -16.9853560504 -4.60E-01 585s 3 OT DIIS 0.80E-01 0.1 0.12897174 -17.1219589207 -1.37E-01 585s 4 OT DIIS 0.80E-01 0.1 0.04758339 -17.1917164658 -6.98E-02 585s 5 OT DIIS 0.80E-01 0.1 0.05578265 -17.2067468450 -1.50E-02 585s 6 OT DIIS 0.80E-01 0.1 0.01839466 -17.2275281645 -2.08E-02 585s 7 OT DIIS 0.80E-01 0.1 0.01721415 -17.2288223484 -1.29E-03 585s 8 OT DIIS 0.80E-01 0.1 0.00334990 -17.2307804950 -1.96E-03 585s 9 OT DIIS 0.80E-01 0.1 0.00166788 -17.2309640027 -1.84E-04 585s 10 OT DIIS 0.80E-01 0.1 0.00085294 -17.2310130039 -4.90E-05 585s 11 OT DIIS 0.80E-01 0.1 0.00035001 -17.2310261794 -1.32E-05 585s 12 OT DIIS 0.80E-01 0.1 0.00018957 -17.2310280736 -1.89E-06 585s 13 OT DIIS 0.80E-01 0.1 0.00010095 -17.2310287505 -6.77E-07 585s 14 OT DIIS 0.80E-01 0.1 0.00003887 -17.2310289818 -2.31E-07 585s 15 OT DIIS 0.80E-01 0.1 0.00002831 -17.2310290013 -1.96E-08 585s 16 OT DIIS 0.80E-01 0.1 0.00001219 -17.2310290215 -2.02E-08 585s 17 OT DIIS 0.80E-01 0.1 0.00000423 -17.2310290252 -3.71E-09 585s 18 OT DIIS 0.80E-01 0.1 0.00000287 -17.2310290255 -2.76E-10 585s 19 OT DIIS 0.80E-01 0.1 0.00000103 -17.2310290257 -2.17E-10 585s 20 OT DIIS 0.80E-01 0.1 0.00000058 -17.2310290257 -2.26E-11 585s 585s *** SCF run converged in 20 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988224 0.0000011776 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012195 585s Total charge density g-space grids: 0.0000012195 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.07830881698865 585s Hartree energy: 17.78950390991285 585s Exchange-correlation energy: -3.27779185728415 585s Hartree-Fock Exchange energy: -0.98815944766963 585s 585s Total energy: -17.23102902573191 585s 585s outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -17.2310290257 585s outer SCF loop converged in 1 iterations or 20 steps 585s 585s 585s Integrated absolute spin density : 0.0000000000 585s Ideal and single determinant S**2 : 0.000000 0.000000 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PBE: 585s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 585s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 585s KERNEL| Spin symmetry of excitations Unrestricted 585s TDDFPT| Number of states calculated 3 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[38751,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-force-2/h2o_f20.inp.out 585s Precond_solver : DEFAULT 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.5 0.44909261 -16.5247166275 -1.65E+01 585s 2 OT DIIS 0.80E-01 0.1 0.14829141 -17.1511106421 -6.26E-01 585s 3 OT DIIS 0.80E-01 0.1 0.09615348 -17.1997570112 -4.86E-02 585s 4 OT DIIS 0.80E-01 0.1 0.05897233 -17.2202606762 -2.05E-02 585s 5 OT DIIS 0.80E-01 0.1 0.03857397 -17.2289088915 -8.65E-03 585s 6 OT DIIS 0.80E-01 0.1 0.01082318 -17.2316809256 -2.77E-03 585s 7 OT DIIS 0.80E-01 0.1 0.00428647 -17.2322156359 -5.35E-04 585s 8 OT DIIS 0.80E-01 0.1 0.00208568 -17.2323133347 -9.77E-05 585s 9 OT DIIS 0.80E-01 0.1 0.00048499 -17.2323267340 -1.34E-05 585s 10 OT DIIS 0.80E-01 0.1 0.00018376 -17.2323281447 -1.41E-06 585s 11 OT DIIS 0.80E-01 0.1 0.00007525 -17.2323283566 -2.12E-07 585s 12 OT DIIS 0.80E-01 0.1 0.00004594 -17.2323283911 -3.45E-08 585s 13 OT DIIS 0.80E-01 0.1 0.00003946 -17.2323283952 -4.07E-09 585s 14 OT DIIS 0.80E-01 0.1 0.00000952 -17.2323283996 -4.43E-09 585s 15 OT DIIS 0.80E-01 0.1 0.00000376 -17.2323284002 -5.64E-10 585s 16 OT DIIS 0.80E-01 0.1 0.00000203 -17.2323284003 -7.80E-11 585s 17 OT DIIS 0.80E-01 0.1 0.00000106 -17.2323284003 -2.48E-11 585s 18 OT DIIS 0.80E-01 0.1 0.00000037 -17.2323284003 -4.64E-12 585s 585s *** SCF run converged in 18 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999988201 0.0000011799 585s Core density on regular grids: 8.0000000419 0.0000000419 585s Total charge density on r-space grids: 0.0000012218 585s Total charge density g-space grids: 0.0000012218 585s 585s Overlap energy of the core charge distribution: 0.00000009823522 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 13.08555887210809 585s Hartree energy: 17.78370799366462 585s Exchange-correlation energy: -3.28045904111750 585s Hartree-Fock Exchange energy: -0.98824577728065 585s 585s Total energy: -17.23232840030505 585s 585s outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -17.2323284003 585s outer SCF loop converged in 1 iterations or 18 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 50 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 13 cp_fm_diag_elpa_base 585s 12 cp_fm_diag_elpa 585s 11 eigensolver 585s 10 tddfpt_init_ground_state_mos 585s 9 tddfpt_init_mos 585s 8 tddfpt 585s 7 qs_energies_properties 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[24761,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 5 5.000 1.000 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 5 5.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 277 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 407 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[64947,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37972,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[22421,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[42378,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 248 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 380 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[34612,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 235 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1177934 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.88 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 368 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[62719,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 243 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194399 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 5.63 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 371 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[51195,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[6800,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-tpssx_libxc.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.702656776372 585s Band Energy :: -2.982158449705 585s Kinetic Energy :: 11.942299191168 585s Potential Energy :: -27.644955967539 585s Virial (-V/T) :: 2.314877187802 585s Core Energy :: -26.240315922053 585s XC Energy :: -3.168822196518 585s Coulomb Energy :: 13.706481342199 585s Total Pseudopotential Energy :: -38.217118649442 585s Local Pseudopotential Energy :: -39.522372198158 585s Nonlocal Pseudopotential Energy :: 1.305253548716 585s Confinement :: 0.345035362212 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.854038 -23.239546 585s 585s 1 1 4.000 -0.318521 -8.667392 585s 585s 585s Total Electron Density at R=0: 0.000667 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147171E-02 -0.421723711027 585s 2 0.157122E-03 -0.421725945021 585s 3 0.196312E-07 -0.421725970773 585s 585s Energy components [Hartree] Total Energy :: -0.421725970773 585s Band Energy :: -0.187780976674 585s Kinetic Energy :: 0.476586039475 585s Potential Energy :: -0.898312010248 585s Virial (-V/T) :: 1.884889476070 585s Core Energy :: -0.480158516611 585s XC Energy :: -0.252039314035 585s Coulomb Energy :: 0.310471859872 585s Total Pseudopotential Energy :: -0.973399080031 585s Local Pseudopotential Energy :: -0.973399080031 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166545239452 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187781 -5.109780 585s 585s 585s Total Electron Density at R=0: 0.222989 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 16 16.003 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[49395,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/diamond_br89_libxc_uks.inp.out 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 24 585s 585s Number of orbital functions: 26 585s Number of independent orbital functions: 26 585s 585s Extrapolation method: initial_guess 585s 585s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 585s and electronic configurations assigned to each atomic kind 585s 585s Guess for atomic kind: C 585s 585s Electronic structure 585s Total number of core electrons 2.00 585s Total number of valence electrons 4.00 585s Total number of electrons 6.00 585s Multiplicity not specified 585s S [ 2.00] 2.00 585s P 2.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.103511 -5.274621991490 585s 2 0.674996E-01 -5.279585188977 585s 3 0.236397E-03 -5.283376268666 585s 4 0.134287E-06 -5.283376314715 585s 585s Energy components [Hartree] Total Energy :: -5.283376314715 585s Band Energy :: -1.319879548030 585s Kinetic Energy :: 3.418592315033 585s Potential Energy :: -8.701968629748 585s Virial (-V/T) :: 2.545483002311 585s Core Energy :: -8.292465460212 585s XC Energy :: -1.376292753084 585s Coulomb Energy :: 4.385381898581 585s Total Pseudopotential Energy :: -11.745571475458 585s Local Pseudopotential Energy :: -12.400014854614 585s Nonlocal Pseudopotential Energy :: 0.654443379156 585s Confinement :: 0.345137002135 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.483556 -13.158220 585s 585s 1 1 2.000 -0.176384 -4.799655 585s 585s 585s Total Electron Density at R=0: 0.000353 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 4 5.788 0.691 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 4 5.788 0.691 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[44065,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/diamond_br89_libxc.inp.out 585s RS_GRID| Bounds 3 -6 5 Points: 12 585s 585s RS_GRID| Information for grid number 4 585s RS_GRID| Bounds 1 -4 3 Points: 8 585s RS_GRID| Bounds 2 -4 3 Points: 8 585s RS_GRID| Bounds 3 -4 3 Points: 8 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 24 585s 585s Number of orbital functions: 26 585s Number of independent orbital functions: 26 585s 585s Extrapolation method: initial_guess 585s 585s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 585s and electronic configurations assigned to each atomic kind 585s 585s Guess for atomic kind: C 585s 585s Electronic structure 585s Total number of core electrons 2.00 585s Total number of valence electrons 4.00 585s Total number of electrons 6.00 585s Multiplicity not specified 585s S [ 2.00] 2.00 585s P 2.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.103511 -5.274621991490 585s 2 0.674996E-01 -5.279585188977 585s 3 0.236397E-03 -5.283376268666 585s 4 0.134287E-06 -5.283376314715 585s 585s Energy components [Hartree] Total Energy :: -5.283376314715 585s Band Energy :: -1.319879548030 585s Kinetic Energy :: 3.418592315033 585s Potential Energy :: -8.701968629748 585s Virial (-V/T) :: 2.545483002311 585s Core Energy :: -8.292465460212 585s XC Energy :: -1.376292753084 585s Coulomb Energy :: 4.385381898581 585s Total Pseudopotential Energy :: -11.745571475458 585s Local Pseudopotential Energy :: -12.400014854614 585s Nonlocal Pseudopotential Energy :: 0.654443379156 585s Confinement :: 0.345137002135 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.483556 -13.158220 585s 585s 1 1 2.000 -0.176384 -4.799655 585s 585s 585s Total Electron Density at R=0: 0.000353 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 11.576 0.691 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[12788,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-tpss_lsd.inp.out 585s XC Energy :: -3.168822196518 585s Coulomb Energy :: 13.706481342199 585s Total Pseudopotential Energy :: -38.217118649442 585s Local Pseudopotential Energy :: -39.522372198158 585s Nonlocal Pseudopotential Energy :: 1.305253548716 585s Confinement :: 0.345035362212 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.854038 -23.239546 585s 585s 1 1 4.000 -0.318521 -8.667392 585s 585s 585s Total Electron Density at R=0: 0.000667 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147171E-02 -0.421723711027 585s 2 0.157122E-03 -0.421725945021 585s 3 0.196312E-07 -0.421725970773 585s 585s Energy components [Hartree] Total Energy :: -0.421725970773 585s Band Energy :: -0.187780976674 585s Kinetic Energy :: 0.476586039475 585s Potential Energy :: -0.898312010248 585s Virial (-V/T) :: 1.884889476070 585s Core Energy :: -0.480158516611 585s XC Energy :: -0.252039314035 585s Coulomb Energy :: 0.310471859872 585s Total Pseudopotential Energy :: -0.973399080031 585s Local Pseudopotential Energy :: -0.973399080031 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166545239452 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187781 -5.109780 585s 585s 585s Total Electron Density at R=0: 0.222989 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 8 8.002 1.000 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 7 8.002 0.875 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[19682,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp.out 585s 585s 1 1 4.000 -0.316209 -8.604478 585s 585s 585s Total Electron Density at R=0: 0.000700 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.023 0.997 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 152 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97750817 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.27 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 179 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 311 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[50719,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp.out 585s 585s 1 1 4.000 -0.316209 -8.604478 585s 585s 585s Total Electron Density at R=0: 0.000700 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.023 0.997 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 151 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97541009 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.71 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 179 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 310 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[41769,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.004 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 170 585s 585s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 585s *** requested with use of a truncated potential. The number of shells to *** 585s *** be considered might be too small. CP2K conservatively estimates to *** 585s *** need 81 periodic images Please carefully check if you get converged *** 585s *** results. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8235040 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 19 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 311 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[60915,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.004 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 170 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8267323 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 81 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 314 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[7250,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/H2O-coul-0.inp.out 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.004 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 170 585s 585s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 585s *** requested without use of a truncated or shortrange potential. This *** 585s *** may lead to unphysical total energies. Use a truncated potential to *** 585s *** avoid possible problems. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1189252 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 1 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[17441,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 5 4.500 1.111 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 4 4.500 0.889 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 195 585s 585s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 585s *** requested with use of a truncated potential. The number of shells to *** 585s *** be considered might be too small. CP2K conservatively estimates to *** 585s *** need 81 periodic images Please carefully check if you get converged *** 585s *** results. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 7315887 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 7 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 333 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[40977,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/CH3-coul-0.inp.out 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 5 4.500 1.111 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 4 4.500 0.889 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 193 585s 585s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 585s *** requested without use of a truncated or shortrange potential. This *** 585s *** may lead to unphysical total energies. Use a truncated potential to *** 585s *** avoid possible problems. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1695774 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 1 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 329 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[61465,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/h2o-respa.inp.out 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-07 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVE 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 H2O-RESPA-pos-1.xyz 585s MD_PAR| Velocities 1 H2O-RESPA-vel-1.xyz 585s MD_PAR| Energies 1 H2O-RESPA-1.ener 585s MD_PAR| Dump 20 H2O-RESPA-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 585s ROT| x -0.000000000000 0.000000000000 1.000000000000 585s ROT| y 1.000000000000 0.000000000000 0.000000000000 585s ROT| z 0.000000000000 1.000000000000 0.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 3 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 6 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 300.000000 585s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 5 585s 585s Number of orbital functions: 24 585s Number of independent orbital functions: 24 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37641,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/h2o-respa_restart.inp.out 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] The specified OLD file cannot be opened. It * 585s * \___/ does not exist. Data directory path: * 585s * | /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..///data * 585s * O/| * 585s * /| | * 585s * / \ common/cp_files.F:403 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 2 handle_ext_restart 585s 1 check_cp2k_input 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[18370,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/H2O-id-auto.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.004 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 170 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1191884 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 10.69 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 1 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[38835,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hfx-periodic/graphene_periodic_XY.inp.out 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.117215 -37.196147046696 585s 2 0.648900E-01 -37.201877682895 585s 3 0.532401E-04 -37.204327361896 585s 4 0.322645E-05 -37.204327363263 585s 5 0.146374E-08 -37.204327363269 585s 585s Energy components [Hartree] Total Energy :: -37.204327363269 585s Band Energy :: -21.000551559714 585s Kinetic Energy :: 37.175574797209 585s Potential Energy :: -74.379902160477 585s Virial (-V/T) :: 2.000773426268 585s Core Energy :: -50.164721150735 585s XC Energy :: -4.746971116154 585s Coulomb Energy :: 17.707364903619 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -9.850378 -268.042414 585s 2 0 2.000 -0.478015 -13.007460 585s 585s 1 1 2.000 -0.171883 -4.677161 585s 585s 585s Total Electron Density at R=0: 94.762730 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 6 5.983 1.003 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 6 5.983 1.003 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 153 585s 585s *** WARNING in hfx_types.F:2091 :: Periodic Hartree Fock calculation *** 585s *** requested with the use of a truncated or shortrange potential. The *** 585s *** cutoff radius is larger than half the minimal cell dimension. This *** 585s *** may lead to unphysical total energies. Reduce the cutoff radius in *** 585s *** order to avoid possible problems. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 44756079 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 38979 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 38979 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.61 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 55 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 297 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[34005,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[19926,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576./do_regtest: line 1154: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..///tools/regtesting/timings.py: No such file or directory 585s 905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[64568,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out 585s Nonlocal Pseudopotential Energy :: 0.639918895558 585s Confinement :: 0.343886295885 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.485371 -13.207624 585s 585s 1 1 2.000 -0.175287 -4.769801 585s 585s 585s Total Electron Density at R=0: 0.000219 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 4 3.500 1.143 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 3 3.500 0.857 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[16403,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[63337,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[20372,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp.out 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 165 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581622 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 303 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[52282,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp.out 585s 2 OT DIIS 0.80E-01 0.1 0.33704243 -16.8592022313 -5.14E-01 585s 3 OT DIIS 0.80E-01 0.1 0.12384581 -17.0781830370 -2.19E-01 585s 4 OT DIIS 0.80E-01 0.1 0.04880253 -17.1316258354 -5.34E-02 585s 5 OT DIIS 0.80E-01 0.1 0.02278607 -17.1427993781 -1.12E-02 585s 6 OT DIIS 0.80E-01 0.1 0.01360776 -17.1465227082 -3.72E-03 585s 7 OT DIIS 0.80E-01 0.1 0.00545675 -17.1474267131 -9.04E-04 585s 8 OT DIIS 0.80E-01 0.1 0.00285428 -17.1475727260 -1.46E-04 585s 9 OT DIIS 0.80E-01 0.1 0.00073553 -17.1476412243 -6.85E-05 585s 10 OT DIIS 0.80E-01 0.1 0.00031817 -17.1476476832 -6.46E-06 585s 11 OT DIIS 0.80E-01 0.1 0.00013750 -17.1476488446 -1.16E-06 585s 12 OT DIIS 0.80E-01 0.1 0.00004639 -17.1476490720 -2.27E-07 585s 13 OT DIIS 0.80E-01 0.1 0.00001940 -17.1476490961 -2.42E-08 585s 14 OT DIIS 0.80E-01 0.1 0.00001317 -17.1476490999 -3.79E-09 585s 15 OT DIIS 0.80E-01 0.1 0.00000563 -17.1476491006 -6.71E-10 585s 16 OT DIIS 0.80E-01 0.1 0.00000230 -17.1476491009 -2.81E-10 585s 17 OT DIIS 0.80E-01 0.1 0.00000125 -17.1476491009 -4.90E-11 585s 18 OT DIIS 0.80E-01 0.1 0.00000060 -17.1476491009 -1.65E-11 585s 19 OT DIIS 0.80E-01 0.1 0.00000028 -17.1476491009 -4.15E-12 585s 20 OT DIIS 0.80E-01 0.1 0.00000017 -17.1476491009 -6.36E-13 585s 21 OT DIIS 0.80E-01 0.1 0.00000007 -17.1476491009 -3.52E-13 585s 585s *** SCF run converged in 21 steps *** 585s 585s 585s Electronic density on regular grids: -7.9994982755 0.0005017245 585s Core density on regular grids: 8.0006543778 0.0006543778 585s Total charge density on r-space grids: 0.0011561023 585s Total charge density g-space grids: 0.0011561023 585s 585s Overlap energy of the core charge distribution: 0.00000006273741 585s Self energy of the core charge distribution: -44.34715499673765 585s Core Hamiltonian energy: 12.90815292812405 585s Hartree energy: 18.53340588836690 585s Exchange-correlation energy: -3.25574236661548 585s Hartree-Fock Exchange energy: -0.98631061682248 585s 585s Total energy: -17.14764910094724 585s 585s outer SCF iter = 1 RMS gradient = 0.67E-07 energy = -17.1476491009 585s outer SCF loop converged in 1 iterations or 21 steps 585s 585s 585s !-----------------------------------------------------------------------------! 585s Mulliken Population Analysis 585s 585s # Atom Element Kind Atomic population Net charge 585s 1 O 1 6.409436 -0.409436 585s 2 H 2 0.795280 0.204720 585s 3 H 2 0.795283 0.204717 585s # Total charge 8.000000 0.000000 585s 585s !-----------------------------------------------------------------------------! 585s 585s !-----------------------------------------------------------------------------! 585s Hirshfeld Charges 585s 585s #Atom Element Kind Ref Charge Population Net charge 585s 1 O 1 6.000 7.110 -1.110 585s 2 H 2 1.000 0.444 0.556 585s 3 H 2 1.000 0.444 0.556 585s 585s Total Charge 0.001 585s !-----------------------------------------------------------------------------! 585s 585s 585s RI-RPA section 585s -------------- 585s 585s Used number of processes per group: 1 585s Maximum allowed memory usage per MPI process: 200.00 MiB 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 6 cp_fm_diag_elpa_base 585s 5 cp_fm_diag_elpa 585s 4 eigensolver 585s 3 mp2_main 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[42991,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[52802,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[3498,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp.out 585s 585s Energy components [Hartree] Total Energy :: -15.649585662190 585s Band Energy :: -2.989073063848 585s Kinetic Energy :: 11.831248966102 585s Potential Energy :: -27.480834628292 585s Virial (-V/T) :: 2.322733187935 585s Core Energy :: -26.136662800542 585s XC Energy :: -3.154977323031 585s Coulomb Energy :: 13.642054461382 585s Total Pseudopotential Energy :: -38.002786079917 585s Local Pseudopotential Energy :: -39.292417857692 585s Nonlocal Pseudopotential Energy :: 1.289631777775 585s Confinement :: 0.348743132735 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.862569 -23.471689 585s 585s 1 1 4.000 -0.315984 -8.598359 585s 585s 585s Total Electron Density at R=0: 0.000625 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.147148E-02 -0.421727317871 585s 2 0.157098E-03 -0.421729551161 585s 3 0.196245E-07 -0.421729576905 585s 585s Energy components [Hartree] Total Energy :: -0.421729576905 585s Band Energy :: -0.187783985745 585s Kinetic Energy :: 0.476588596328 585s Potential Energy :: -0.898318173233 585s Virial (-V/T) :: 1.884892295272 585s Core Energy :: -0.480162322097 585s XC Energy :: -0.252039893580 585s Coulomb Energy :: 0.310472638772 585s Total Pseudopotential Energy :: -0.973405372468 585s Local Pseudopotential Energy :: -0.973405372468 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166544540437 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187784 -5.109862 585s 585s 585s Total Electron Density at R=0: 0.222991 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[46186,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/MC/regtest/MC_QS.inp.out 585s MC| pmvol_box 1.000 585s MC| pmclus_box 1.000 585s MC| pmhmc 0.000 585s MC| pmhmc_box 1.000 585s MC| pmswap 0.000 585s MC| pmavbmc 0.000 585s MC| pmtraion 0.000 585s MC| pmtrans 0.000 585s MC| pmcltrans 0.000 585s MC| iupvolume 100 585s MC| nvirial 1000 585s MC| iuptrans 100 585s MC| iupcltrans 10000 585s MC| iprint 24 585s MC| ensemble TRADITIONAL 585s MC| pmswap_mol 1.0000 585s MC| pmavbmc_mol 1.0000 585s MC| pbias 0.5000 585s MC| pmtraion_mol 1.0000 585s MC| pmtrans_mol 1.0000 585s MC| pmrot_mol 1.0000 585s MC| eta [K] 0.0000 585s MC| rmbond [angstroms] 0.0740 585s MC| rmangle [degrees] 3.0000 585s MC| rmdihedral [degrees] 3.0000 585s MC| rmtrans [angstroms] 0.3800 585s MC| rmcltrans [angstroms] 1.0000 585s MC| rmrot [degrees] 26.0000 585s MC| AVBMC target atom 1 585s MC| AVBMC inner cutoff [ang] 1.0000 585s MC| AVBMC outer cutoff [ang] 5.0000 585s MC| Name of restart file: mc_restart_1 585s MC| Name of output coordinate file: MC_QS.inp.coordinates 585s MC| Name of output data file: MC_QS.inp.data 585s MC| Name of output molecules file: MC_QS.inp.molecules 585s MC| Name of output moves file: MC_QS.inp.moves 585s MC| Name of output energy file: MC_QS.inp.energy 585s MC| Name of output cell file: MC_QS.inp.cell 585s MC| Name of output displacement file: MC_QS.inp.max_displacements 585s MC| rmvolume [cubic angstroms] 0.500 585s MC| Temperature [K] 398.00 585s MC| Pressure [bar] 1.01300 585s MC| Rclus [ang] 1.00000 585s MC| The moves will not be biased, 585s MC| 8 moves will be attempted before a Quickstep energy calculation 585s MC| takes place. 585s MC| 16 swap insertions will be attempted per molecular swap move 585s 585s 585s Beginning the Monte Carlo calculation. 585s 585s 585s 585s Number of electrons: 24 585s Number of occupied orbitals: 12 585s Number of molecular orbitals: 12 585s 585s Number of orbital functions: 69 585s Number of independent orbital functions: 69 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 mc_run_ensemble 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[36749,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/MC/regtest/MC_QS_restart.inp.out 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s 585s ******************************** Begin BOX 1 ******************************* 585s 585s MC| Monte Carlo Protocol 585s MC| total number of steps 2 585s MC| pmvolume 1.000 585s MC| pmvol_box 1.000 585s MC| pmclus_box 1.000 585s MC| pmhmc 0.000 585s MC| pmhmc_box 1.000 585s MC| pmswap 0.000 585s MC| pmavbmc 0.000 585s MC| pmtraion 0.000 585s MC| pmtrans 0.000 585s MC| pmcltrans 0.000 585s MC| iupvolume 100 585s MC| nvirial 1000 585s MC| iuptrans 100 585s MC| iupcltrans 10000 585s MC| iprint 24 585s MC| ensemble TRADITIONAL 585s MC| pmswap_mol 1.0000 585s MC| pmavbmc_mol 1.0000 585s MC| pbias 0.5000 585s MC| pmtraion_mol 1.0000 585s MC| pmtrans_mol 1.0000 585s MC| pmrot_mol 1.0000 585s MC| eta [K] 0.0000 585s MC| rmbond [angstroms] 0.0740 585s MC| rmangle [degrees] 3.0000 585s MC| rmdihedral [degrees] 3.0000 585s MC| rmtrans [angstroms] 0.3800 585s MC| rmcltrans [angstroms] 1.0000 585s MC| rmrot [degrees] 26.0000 585s MC| AVBMC target atom 1 585s MC| AVBMC inner cutoff [ang] 1.0000 585s MC| AVBMC outer cutoff [ang] 5.0000 585s MC| Name of restart file: mc_restart_1 585s MC| Name of output coordinate file: MC_QS_restart.inp.coordinates 585s MC| Name of output data file: MC_QS_restart.inp.data 585s MC| Name of output molecules file: MC_QS_restart.inp.molecules 585s MC| Name of output moves file: MC_QS_restart.inp.moves 585s MC| Name of output energy file: MC_QS_restart.inp.energy 585s MC| Name of output cell file: MC_QS_restart.inp.cell 585s MC| Name of output displacement file: MC_QS_restart.inp.max_displacements 585s MC| rmvolume [cubic angstroms] 0.500 585s MC| Temperature [K] 398.00 585s MC| Pressure [bar] 1.01300 585s MC| Rclus [ang] 1.00000 585s MC| Initial data will be read from a restart file. 585s MC| The moves will not be biased, 585s MC| 8 moves will be attempted before a Quickstep energy calculation 585s MC| takes place. 585s MC| 16 swap insertions will be attempted per molecular swap move 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] The specified OLD file cannot be opened. It does not * 585s * \___/ exist. Data directory path: * 585s * | /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..///data * 585s * O/| * 585s * /| | * 585s * / \ common/cp_files.F:403 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 2 read_mc_restart 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[16933,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/MC/regtest/MC_QS_cluster.inp.out 585s MC| iuptrans 50 585s MC| iupcltrans 10000 585s MC| iprint 1 585s MC| ensemble TRADITIONAL 585s MC| pmswap_mol 1.0000 585s MC| pmavbmc_mol 1.0000 585s MC| pbias 0.5000 585s MC| pmtraion_mol 1.0000 585s MC| pmtrans_mol 1.0000 585s MC| pmrot_mol 1.0000 585s MC| eta [K] 0.0000 585s MC| rmbond [angstroms] 0.0740 585s MC| rmangle [degrees] 3.0000 585s MC| rmdihedral [degrees] 3.0000 585s MC| rmtrans [angstroms] 4.3800 585s MC| rmcltrans [angstroms] 1.0000 585s MC| rmrot [degrees] 26.0000 585s MC| AVBMC target atom 1 585s MC| AVBMC inner cutoff [ang] 1.0000 585s MC| AVBMC outer cutoff [ang] 5.0000 585s MC| Name of restart file: mc_restart_1 585s MC| Name of output coordinate file: MC_QS_cluster.inp.coordinates 585s MC| Name of output data file: MC_QS_cluster.inp.data 585s MC| Name of output molecules file: MC_QS_cluster.inp.molecules 585s MC| Name of output moves file: MC_QS_cluster.inp.moves 585s MC| Name of output energy file: MC_QS_cluster.inp.energy 585s MC| Name of output cell file: MC_QS_cluster.inp.cell 585s MC| Name of output displacement file: MC_QS_cluster.inp.max_displacements 585s MC| rmvolume [cubic angstroms] 100.500 585s MC| Temperature [K] 350.00 585s MC| Pressure [bar] 1.01300 585s MC| Rclus [ang] 3.50000 585s MC| The moves will not be biased, 585s MC| A full energy calculation will be done at every step. 585s MC| 16 swap insertions will be attempted per molecular swap move 585s 585s 585s Beginning the Monte Carlo calculation. 585s 585s 585s 585s Number of electrons: 40 585s Number of occupied orbitals: 20 585s Number of molecular orbitals: 20 585s 585s Number of orbital functions: 90 585s Number of independent orbital functions: 90 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : DIIS : direct inversion 585s in the iterative subspace 585s using 7 DIIS vectors 585s safer DIIS on 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s stepsize : 0.15000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 cp_dbcsr_syevd 585s 7 subspace_eigenvalues_ks_dbcsr 585s 6 prepare_preconditioner 585s 5 init_scf_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 mc_run_ensemble 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[50215,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s Number of independent orbital functions: 36 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[50223,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s Number of independent orbital functions: 36 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[20742,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 585s MEMORY| MemTotal 4110144 4110144 4110144 4110144 585s MEMORY| MemFree 1124800 1124800 1124800 1124800 585s MEMORY| Buffers 43200 43200 43200 43200 585s MEMORY| Cached 2312000 2312000 2312000 2312000 585s MEMORY| Slab 230336 230336 230336 230336 585s MEMORY| SReclaimable 86528 86528 86528 86528 585s MEMORY| MemLikelyFree 3566528 3566528 3566528 3566528 585s 585s 585s GENERATE| Preliminary Number of Bonds generated: 0 585s GENERATE| Achieved consistency in connectivity generation. 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 6 cp_fm_diag_elpa_base 585s 5 cp_fm_diag_elpa 585s 4 cp_fm_power 585s 3 init_scf_run 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[52146,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 585s MEMORY| MemTotal 4110144 4110144 4110144 4110144 585s MEMORY| MemFree 1118592 1118592 1118592 1118592 585s MEMORY| Buffers 43200 43200 43200 43200 585s MEMORY| Cached 2312576 2312576 2312576 2312576 585s MEMORY| Slab 230080 230080 230080 230080 585s MEMORY| SReclaimable 86528 86528 86528 86528 585s MEMORY| MemLikelyFree 3560896 3560896 3560896 3560896 585s 585s 585s GENERATE| Preliminary Number of Bonds generated: 0 585s GENERATE| Achieved consistency in connectivity generation. 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 6 cp_fm_diag_elpa_base 585s 5 cp_fm_diag_elpa 585s 4 cp_fm_power 585s 3 init_scf_run 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[62118,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s Number of independent orbital functions: 36 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[20986,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s Number of independent orbital functions: 36 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[41497,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s Number of independent orbital functions: 36 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[21452,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 4 585s - Shell sets: 4 585s - Shells: 16 585s - Primitive Cartesian functions: 28 585s - Cartesian basis functions: 38 585s - Spherical basis functions: 36 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.200000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 36 585s 585s Number of orbital functions: 36 585s Number of independent orbital functions: 36 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[27497,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/DFTB/regtest-nonscc/h2o-32_1.inp.out 585s - Cartesian basis functions: 192 585s - Spherical basis functions: 192 585s Maximum angular momentum 1 585s 585s RI_HXC Basis: 585s Total number of - Shell sets: 0 585s - Shells: 128 585s - Primitive Cartesian functions: 0 585s - Cartesian basis functions: 192 585s - Spherical basis functions: 192 585s Maximum angular momentum 1 585s 585s AUX_FIT ADMM-Basis: 585s Total number of - Shell sets: 0 585s - Shells: 128 585s - Primitive Cartesian functions: 0 585s - Cartesian basis functions: 192 585s - Spherical basis functions: 192 585s Maximum angular momentum 1 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVE 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.480000 585s MD_PAR| Temperature [K] 330.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 585s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 585s MD_PAR| Energies 1 h2o-32_1-1.ener 585s MD_PAR| Dump 20 h2o-32_1-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 585s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 585s ROT| y 0.516887545082 0.566594202476 -0.641715104591 585s ROT| z 0.809011240430 -0.078236275968 0.582563213720 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 96 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 285 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 330.000000 585s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 256 585s Number of occupied orbitals: 128 585s Number of molecular orbitals: 128 585s 585s Number of orbital functions: 192 585s Number of independent orbital functions: 192 585s 585s Extrapolation method: initial_guess 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 do_nonscf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[16850,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/DFTB/regtest-nonscc/h2o-32_2.inp.out 585s Maximum angular momentum 1 585s 585s AUX_FIT ADMM-Basis: 585s Total number of - Shell sets: 0 585s - Shells: 128 585s - Primitive Cartesian functions: 0 585s - Cartesian basis functions: 192 585s - Spherical basis functions: 192 585s Maximum angular momentum 1 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVT 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.480000 585s MD_PAR| Temperature [K] 330.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 h2o-32_2-pos-1.xyz 585s MD_PAR| Velocities 1 h2o-32_2-vel-1.xyz 585s MD_PAR| Energies 1 h2o-32_2-1.ener 585s MD_PAR| Dump 20 h2o-32_2-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 585s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 585s ROT| y 0.516887545082 0.566594202476 -0.641715104591 585s ROT| z 0.809011240430 -0.078236275968 0.582563213720 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 96 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 285 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s THERMOSTAT| Thermostat information for PARTICLES 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 585s THERMOSTAT| End of thermostat information for PARTICLES 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 330.000000 585s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 585s 585s Number of electrons: 256 585s Number of occupied orbitals: 128 585s Number of molecular orbitals: 128 585s 585s Number of orbital functions: 192 585s Number of independent orbital functions: 192 585s 585s Extrapolation method: initial_guess 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 do_nonscf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[12394,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/DFTB/regtest-nonscc/h2o-32_3.inp.out 585s MD_PAR| Ensemble type NPT_I 585s MD_PAR| Number of time steps 1 585s MD_PAR| Time step [fs] 0.480000 585s MD_PAR| Temperature [K] 330.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Pressure [bar] 1.000000 585s MD_PAR| Barostat time constant [fs] 300.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 h2o-32_3-pos-1.xyz 585s MD_PAR| Cell 1 h2o-32_3-1.cell 585s MD_PAR| Velocities 1 h2o-32_3-vel-1.xyz 585s MD_PAR| Energies 1 h2o-32_3-1.ener 585s MD_PAR| Dump 20 h2o-32_3-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 585s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 585s ROT| y 0.516887545082 0.566594202476 -0.641715104591 585s ROT| z 0.809011240430 -0.078236275968 0.582563213720 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 96 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 285 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s THERMOSTAT| Thermostat information for PARTICLES 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 585s THERMOSTAT| End of thermostat information for PARTICLES 585s 585s THERMOSTAT| Thermostat information for BAROSTAT 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 585s THERMOSTAT| End of thermostat information for BAROSTAT 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 330.000000 585s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 585s 585s Number of electrons: 256 585s Number of occupied orbitals: 128 585s Number of molecular orbitals: 128 585s 585s Number of orbital functions: 192 585s Number of independent orbital functions: 192 585s 585s Extrapolation method: initial_guess 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 do_nonscf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[44187,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/DFTB/regtest-nonscc/h2o-32_4.inp.out 585s MD_PAR| Ensemble type NPT_I 585s MD_PAR| Number of time steps 1 585s MD_PAR| Time step [fs] 0.480000 585s MD_PAR| Temperature [K] 330.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Pressure [bar] 1.000000 585s MD_PAR| Barostat time constant [fs] 300.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 h2o-32_4-pos-1.xyz 585s MD_PAR| Cell 1 h2o-32_4-1.cell 585s MD_PAR| Velocities 1 h2o-32_4-vel-1.xyz 585s MD_PAR| Energies 1 h2o-32_4-1.ener 585s MD_PAR| Dump 20 h2o-32_4-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 585s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 585s ROT| y 0.516887545082 0.566594202476 -0.641715104591 585s ROT| z 0.809011240430 -0.078236275968 0.582563213720 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 96 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 285 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s THERMOSTAT| Thermostat information for PARTICLES 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 585s THERMOSTAT| End of thermostat information for PARTICLES 585s 585s THERMOSTAT| Thermostat information for BAROSTAT 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 585s THERMOSTAT| End of thermostat information for BAROSTAT 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 330.000000 585s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 585s 585s Number of electrons: 256 585s Number of occupied orbitals: 128 585s Number of molecular orbitals: 128 585s 585s Number of orbital functions: 192 585s Number of independent orbital functions: 192 585s 585s Extrapolation method: initial_guess 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 do_nonscf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[47277,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/DFTB/regtest-nonscc/h2o-32_atprop.inp.out 585s 96 2 H 1 3.542000 2.615000 0.020000 1.0000 1.0079 585s 585s -------------------------------------------------------- 585s No outer SCF 585s 585s PW_GRID| Information for grid number 2 585s PW_GRID| Cutoff [a.u.] 1.0 585s PW_GRID| spherical cutoff: NO 585s PW_GRID| Bounds 1 -4 4 Points: 9 585s PW_GRID| Bounds 2 -4 4 Points: 9 585s PW_GRID| Bounds 3 -4 4 Points: 9 585s PW_GRID| Volume element (a.u.^3) 8.887 Volume (a.u.^3) 6478.7001 585s PW_GRID| Grid span FULLSPACE 585s 585s POISSON| Solver PERIODIC 585s POISSON| Periodicity XYZ 585s 585s RS_GRID| Information for grid number 2 585s RS_GRID| Bounds 1 -4 4 Points: 9 585s RS_GRID| Bounds 2 -4 4 Points: 9 585s RS_GRID| Bounds 3 -4 4 Points: 9 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVE 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.480000 585s MD_PAR| Temperature [K] 330.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 585s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 585s MD_PAR| Energies 1 h2o-32_1-1.ener 585s MD_PAR| Dump 20 h2o-32_1-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 585s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 585s ROT| y 0.516887545082 0.566594202476 -0.641715104591 585s ROT| z 0.809011240430 -0.078236275968 0.582563213720 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 96 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 285 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 330.000000 585s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 256 585s Number of occupied orbitals: 128 585s Number of molecular orbitals: 128 585s 585s Number of orbital functions: 192 585s Number of independent orbital functions: 192 585s 585s Extrapolation method: initial_guess 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 do_nonscf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[20882,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[58912,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 4 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37609,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 4 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[59140,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 8 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[29892,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 4 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[55148,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 8 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[3162,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[54801,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[64369,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 10 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[23480,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp.out 585s 5 OT DIIS 0.80E-01 0.1 0.00000477 -17.2787816410 -3.18E-09 585s 6 OT DIIS 0.80E-01 0.2 0.00000133 -17.2787816412 -2.88E-10 585s 7 OT DIIS 0.80E-01 0.2 0.00000046 -17.2787816413 -2.11E-11 585s 8 OT DIIS 0.80E-01 0.2 0.00000011 -17.2787816413 -2.75E-12 585s 9 OT DIIS 0.80E-01 0.2 0.00000006 -17.2787816413 -8.88E-14 585s 585s *** SCF run converged in 9 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999995543 0.0000004457 585s Core density on regular grids: 7.9999999998 -0.0000000002 585s Total charge density on r-space grids: 0.0000004456 585s Total charge density g-space grids: 0.0000004456 585s 585s Overlap energy of the core charge distribution: 0.00000008696883 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 12.89593519284737 585s Hartree energy: 17.90921706661988 585s Exchange-correlation energy: -4.25104344178540 585s 585s Total energy: -17.27878164126415 585s 585s outer SCF iter = 2 RMS gradient = 0.64E-07 energy = -17.2787816413 585s outer SCF loop converged in 2 iterations or 19 steps 585s 585s 585s !-----------------------------------------------------------------------------! 585s Mulliken Population Analysis 585s 585s # Atom Element Kind Atomic population Net charge 585s 1 O 1 6.378410 -0.378410 585s 2 H 2 0.810795 0.189205 585s 3 H 2 0.810795 0.189205 585s # Total charge 8.000000 -0.000000 585s 585s !-----------------------------------------------------------------------------! 585s 585s !-----------------------------------------------------------------------------! 585s Hirshfeld Charges 585s 585s #Atom Element Kind Ref Charge Population Net charge 585s 1 O 1 6.000 7.109 -1.109 585s 2 H 2 1.000 0.440 0.560 585s 3 H 2 1.000 0.440 0.560 585s 585s Total Charge 0.012 585s !-----------------------------------------------------------------------------! 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s FUNCTIONAL| PBE: 585s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 585s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 585s KERNEL| LRI approximation of transition density 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 5 585s TDDFPT| Number of Davidson iterations 100 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 tddfpt_init_ground_state_mos 585s 5 tddfpt_init_mos 585s 4 tddfpt 585s 3 qs_energies_properties 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[43093,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp.out 585s safer DIIS on 585s Preconditioner : FULL_SINGLE_INVERSE : inversion of 585s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 585s Precond_solver : DEFAULT 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s Trace(PS): 8.0000000000 585s Electronic density on regular grids: -8.0000575583 -0.0000575583 585s Core density on regular grids: 7.9999999998 -0.0000000002 585s Total charge density on r-space grids: -0.0000575584 585s Total charge density g-space grids: -0.0000575584 585s 585s 585s Core Hamiltonian energy: 12.8962026403 585s Hartree energy: 17.9088134072 585s Exchange-correlation energy: -4.2512643263 585s Coulomb (electron-electron) energy: 13.7348495167 585s Maximum deviation from MO S-orthonormality 0.9729E-15 585s Minimum/Maximum MO magnitude 0.5751E+00 0.9988E+00 585s 1 OT DIIS 0.80E-01 0.3 0.00000009 -17.2791387378 2.07E-07 585s 585s *** SCF run converged in 1 steps *** 585s 585s 585s Electronic density on regular grids: -8.0000575583 -0.0000575583 585s Core density on regular grids: 7.9999999998 -0.0000000002 585s Total charge density on r-space grids: -0.0000575584 585s Total charge density g-space grids: -0.0000575584 585s 585s Overlap energy of the core charge distribution: 0.00000008696883 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 12.89620264027881 585s Hartree energy: 17.90881340716726 585s Exchange-correlation energy: -4.25126432628813 585s Coulomb Electron-Electron Interaction Energy 585s - Already included in the total Hartree term 13.73484951673837 585s 585s Total energy: -17.27913873778806 585s 585s outer SCF iter = 3 RMS gradient = 0.91E-07 energy = -17.2791387378 585s outer SCF loop converged in 3 iterations or 21 steps 585s 585s 585s The electron density is written in cube file format to the file: 585s 585s h2o-ELECTRON_DENSITY-1_0.cube 585s 585s Lanczos converged: T threshold: 0.100E-02 585s Est. extremal eigenvalues: 0.341E+01 0.123E-01 585s Est. condition number : 0.277E+03 585s 585s Order= 3 585s NS sqrt iter 1 1.00000000 0.871E+00 0.001 45.912 585s NS sqrt iter 2 1.00000000 0.535E+00 0.001 70.893 585s NS sqrt iter 3 1.00000000 0.307E+00 0.001 71.036 585s NS sqrt iter 4 1.00000000 0.212E+00 0.001 70.407 585s NS sqrt iter 5 1.00000000 0.883E-01 0.001 70.395 585s NS sqrt iter 6 1.00000000 0.684E-02 0.001 65.680 585s NS sqrt iter 7 1.00000000 0.433E-05 0.001 68.219 585s NS sqrt iter 8 1.00000000 0.919E-15 0.001 33.505 585s Symmetrizing Results 585s Final NS sqrt iter 8 1.00000000 0.856E-15 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 energy_windows 585s 5 write_mo_free_results 585s 4 write_available_results 585s 3 scf_post_calculation_gpw 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[8752,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-lri/h2o_hfxlr.inp.out 585s Exchange-correlation energy: -4.25116143134525 585s 585s Total energy: -17.27768689405194 585s 585s outer SCF iter = 1 RMS gradient = 0.41E-03 energy = -17.2776868941 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : DIIS : direct inversion 585s in the iterative subspace 585s using 7 DIIS vectors 585s safer DIIS on 585s Preconditioner : FULL_SINGLE_INVERSE : inversion of 585s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 585s Precond_solver : DEFAULT 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.4 0.00023257 -17.2776885002 -1.61E-06 585s 2 OT DIIS 0.80E-01 0.2 0.00015457 -17.2776888292 -3.29E-07 585s 3 OT DIIS 0.80E-01 0.2 0.00003580 -17.2776890950 -2.66E-07 585s 4 OT DIIS 0.80E-01 0.2 0.00001637 -17.2776891080 -1.31E-08 585s 5 OT DIIS 0.80E-01 0.2 0.00000470 -17.2776891109 -2.92E-09 585s 6 OT DIIS 0.80E-01 0.2 0.00000142 -17.2776891112 -2.69E-10 585s 7 OT DIIS 0.80E-01 0.2 0.00000046 -17.2776891112 -2.41E-11 585s 8 OT DIIS 0.80E-01 0.2 0.00000011 -17.2776891112 -2.74E-12 585s 9 OT DIIS 0.80E-01 0.2 0.00000007 -17.2776891112 -9.95E-14 585s 585s *** SCF run converged in 9 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999996970 0.0000003030 585s Core density on regular grids: 8.0000000000 0.0000000000 585s Total charge density on r-space grids: 0.0000003031 585s Total charge density g-space grids: 0.0000003031 585s 585s Overlap energy of the core charge distribution: 0.00000008696883 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 12.89743398519080 585s Hartree energy: 17.90900179530364 585s Exchange-correlation energy: -4.25123443277986 585s 585s Total energy: -17.27768911123142 585s 585s outer SCF iter = 2 RMS gradient = 0.65E-07 energy = -17.2776891112 585s outer SCF loop converged in 2 iterations or 19 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s KERNEL| Long range HFX approximation 585s KERNEL| LRI approximation of transition density 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 100 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 tddfpt_init_ground_state_mos 585s 5 tddfpt_init_mos 585s 4 tddfpt 585s 3 qs_energies_properties 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[61529,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-lri/h2o_t01.inp.out 585s Hartree energy: 17.97994652455571 585s Exchange-correlation energy: -3.26650924429561 585s Hartree-Fock Exchange energy: -0.98982587440667 585s 585s Total energy: -17.23300317405213 585s 585s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : DIIS : direct inversion 585s in the iterative subspace 585s using 7 DIIS vectors 585s safer DIIS on 585s Preconditioner : FULL_SINGLE_INVERSE : inversion of 585s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 585s Precond_solver : DEFAULT 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.1 0.00002264 -17.2330032078 -3.38E-08 585s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 585s 3 OT DIIS 0.80E-01 0.1 0.00000348 -17.2330032147 -3.62E-09 585s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 585s 5 OT DIIS 0.80E-01 0.1 0.00000069 -17.2330032149 -2.31E-11 585s 585s *** SCF run converged in 5 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999989495 0.0000010505 585s Core density on regular grids: 8.0000000661 0.0000000661 585s Total charge density on r-space grids: 0.0000011167 585s Total charge density g-space grids: 0.0000011167 585s 585s Overlap energy of the core charge distribution: 0.00000008696883 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 12.87627358536750 585s Hartree energy: 17.97995960976005 585s Exchange-correlation energy: -3.26651689459284 585s Hartree-Fock Exchange energy: -0.98982905644109 585s 585s Total energy: -17.23300321485237 585s 585s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 585s outer SCF loop converged in 2 iterations or 15 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s KERNEL| Short range HFX approximation 585s KERNEL| Long range HFX approximation 585s KERNEL| LRI approximation of transition density 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 100 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 tddfpt_init_ground_state_mos 585s 5 tddfpt_init_mos 585s 4 tddfpt 585s 3 qs_energies_properties 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[30410,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-tddfpt-lri/h2o_t02.inp.out 585s Hartree energy: 17.97994652455573 585s Exchange-correlation energy: -3.26650924429560 585s Hartree-Fock Exchange energy: -0.98982587440667 585s 585s Total energy: -17.23300317405213 585s 585s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : DIIS : direct inversion 585s in the iterative subspace 585s using 7 DIIS vectors 585s safer DIIS on 585s Preconditioner : FULL_SINGLE_INVERSE : inversion of 585s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 585s Precond_solver : DEFAULT 585s stepsize : 0.08000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT DIIS 0.80E-01 0.2 0.00002264 -17.2330032078 -3.38E-08 585s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 585s 3 OT DIIS 0.80E-01 0.1 0.00000348 -17.2330032147 -3.62E-09 585s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 585s 5 OT DIIS 0.80E-01 0.1 0.00000069 -17.2330032149 -2.31E-11 585s 585s *** SCF run converged in 5 steps *** 585s 585s 585s Electronic density on regular grids: -7.9999989495 0.0000010505 585s Core density on regular grids: 8.0000000661 0.0000000661 585s Total charge density on r-space grids: 0.0000011167 585s Total charge density g-space grids: 0.0000011167 585s 585s Overlap energy of the core charge distribution: 0.00000008696883 585s Self energy of the core charge distribution: -43.83289054591484 585s Core Hamiltonian energy: 12.87627358536750 585s Hartree energy: 17.97995960976005 585s Exchange-correlation energy: -3.26651689459284 585s Hartree-Fock Exchange energy: -0.98982905644109 585s 585s Total energy: -17.23300321485237 585s 585s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 585s outer SCF loop converged in 2 iterations or 15 steps 585s 585s 585s ******************************************************************************* 585s ** ** 585s ** ######## ####### ####### ######## ####### ######## ** 585s ** ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ###### ####### ## ** 585s ** ## ## ## ## ## ## ## ## ** 585s ** ## ####### ####### ## ## ## ** 585s ** ** 585s ******************************************************************************* 585s KERNEL| FULL 585s KERNEL| Short range HFX approximation 585s KERNEL| Long range HFX approximation 585s KERNEL| LRI approximation of transition density 585s KERNEL| Spin symmetry of excitations Singlet 585s TDDFPT| Number of states calculated 2 585s TDDFPT| Number of Davidson iterations 100 585s TDDFPT| Davidson iteration convergence 0.367E-08 585s TDDFPT| Max. number of Krylov space vectors 5000 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 tddfpt_init_ground_state_mos 585s 5 tddfpt_init_mos 585s 4 tddfpt 585s 3 qs_energies_properties 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[47446,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out 585s 585s Total Electron Density at R=0: 0.000700 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 168 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 306 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[40860,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 186 585s 585s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 585s *** requested without use of a truncated or shortrange potential. This *** 585s *** may lead to unphysical total energies. Use a truncated potential to *** 585s *** avoid possible problems. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 1 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 323 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[45638,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 186 585s 585s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 585s *** requested without use of a truncated or shortrange potential. This *** 585s *** may lead to unphysical total energies. Use a truncated potential to *** 585s *** avoid possible problems. *** 585s 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Number of periodic image cells considered: 1 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 323 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[19275,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 4 3.500 1.143 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 3 3.500 0.857 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 162 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908691 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 301 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[12109,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp.out 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 4 3.500 1.143 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 3 3.500 0.857 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 162 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908691 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 301 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[22294,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp.out 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 4 3.500 1.143 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 3 3.500 0.857 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 162 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908691 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 301 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[14440,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp.out 585s 1 0 2.000 -0.854537 -23.253146 585s 585s 1 1 4.000 -0.316209 -8.604478 585s 585s 585s Total Electron Density at R=0: 0.000700 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.149078E-02 -0.421768119659 585s 2 0.158985E-03 -0.421770410464 585s 3 0.201232E-07 -0.421770436813 585s 585s Energy components [Hartree] Total Energy :: -0.421770436813 585s Band Energy :: -0.187876005204 585s Kinetic Energy :: 0.476369521487 585s Potential Energy :: -0.898139958300 585s Virial (-V/T) :: 1.885385016858 585s Core Energy :: -0.480186100695 585s XC Energy :: -0.251990234358 585s Coulomb Energy :: 0.310405898241 585s Total Pseudopotential Energy :: -0.973216066998 585s Local Pseudopotential Energy :: -0.973216066998 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.166604448159 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.187876 -5.112366 585s 585s 585s Total Electron Density at R=0: 0.222832 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 8.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 161 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581622 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 300 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[53335,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_1.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[9612,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_2.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[44039,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_3.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[19287,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_4.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[50476,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_5.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[30288,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_6.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[33624,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_7.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[53452,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_8.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[50943,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/htest_9.inp.out 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[62978,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_1.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[50722,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_2.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[20755,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_3.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[59631,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_4.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[28725,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_5.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[3855,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_6.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[41274,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_7.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[24383,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_8.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[44907,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hirshfeld/hlsd_9.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 4 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Spin 2 585s 585s Number of electrons: 3 585s Number of occupied orbitals: 3 585s Number of molecular orbitals: 3 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[39332,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gpw-2-1/H2O-2.inp.out 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVT 585s MD_PAR| Number of time steps 3 585s MD_PAR| Time step [fs] 0.100000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 H2O-2-pos-1.xyz 585s MD_PAR| Velocities 1 H2O-2-vel-1.xyz 585s MD_PAR| Energies 1 H2O-2-1.ener 585s MD_PAR| Dump 20 H2O-2-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 585s ROT| x -0.000000000000 0.000000000000 1.000000000000 585s ROT| y 1.000000000000 0.000000000000 0.000000000000 585s ROT| z 0.000000000000 1.000000000000 0.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 3 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 6 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s THERMOSTAT| Thermostat information for PARTICLES 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.475022301493E-03 585s THERMOSTAT| End of thermostat information for PARTICLES 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 300.000000 585s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[11407,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gpw-2-1/H2O-3.inp.out 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVT 585s MD_PAR| Number of time steps 3 585s MD_PAR| Time step [fs] 0.100000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 H2O-3-pos-1.xyz 585s MD_PAR| Velocities 1 H2O-3-vel-1.xyz 585s MD_PAR| Energies 1 H2O-3-1.ener 585s MD_PAR| Dump 20 H2O-3-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 585s ROT| x -0.000000000000 0.000000000000 1.000000000000 585s ROT| y 1.000000000000 0.000000000000 0.000000000000 585s ROT| z 0.000000000000 1.000000000000 0.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 3 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 0 585s DOF| Degrees of freedom 9 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s THERMOSTAT| Thermostat information for PARTICLES 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.427520071344E-02 585s THERMOSTAT| End of thermostat information for PARTICLES 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 300.000000 585s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[14438,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gpw-2-1/H2O-4.inp.out 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVT 585s MD_PAR| Number of time steps 3 585s MD_PAR| Time step [fs] 0.100000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 H2O-4-pos-1.xyz 585s MD_PAR| Velocities 1 H2O-4-vel-1.xyz 585s MD_PAR| Energies 1 H2O-4-1.ener 585s MD_PAR| Dump 20 H2O-4-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 585s ROT| x -0.000000000000 0.000000000000 1.000000000000 585s ROT| y 1.000000000000 0.000000000000 0.000000000000 585s ROT| z 0.000000000000 1.000000000000 0.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 3 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 0 585s DOF| Degrees of freedom 9 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s THERMOSTAT| Thermostat information for PARTICLES 585s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 585s THERMOSTAT| Nose-Hoover-Chain length 3 585s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 585s THERMOSTAT| Order of Yoshida integrator 3 585s THERMOSTAT| Number of multiple time steps 2 585s THERMOSTAT| Initial potential energy 0.000000000000E+00 585s THERMOSTAT| Initial kinetic energy 0.142506690448E-02 585s THERMOSTAT| End of thermostat information for PARTICLES 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 300.000000 585s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[5844,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gpw-2-1/ZrO.inp.out 585s Local Pseudopotential Energy :: -39.522372330173 585s Nonlocal Pseudopotential Energy :: 1.305253511666 585s Confinement :: 0.345035358268 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.854038 -23.239545 585s 585s 1 1 4.000 -0.318521 -8.667392 585s 585s 585s Total Electron Density at R=0: 0.000667 585s 585s Guess for atomic kind: Zr 585s 585s Electronic structure 585s Total number of core electrons 28.00 585s Total number of valence electrons 12.00 585s Total number of electrons 40.00 585s Multiplicity not specified 585s S [ 2.00 2.00 2.00] 2.00 2.00 585s P [ 6.00 6.00] 6.00 585s D [ 10.00] 2.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.326907 -46.767745338272 585s 2 0.870104E-01 -46.777326256250 585s 3 0.410901E-02 -46.778273839709 585s 4 0.273594E-04 -46.778277287650 585s 5 0.713459E-07 -46.778277287775 585s 585s Energy components [Hartree] Total Energy :: -46.778277287775 585s Band Energy :: -11.748348353510 585s Kinetic Energy :: 14.727454911760 585s Potential Energy :: -61.505732199535 585s Virial (-V/T) :: 4.176263486668 585s Core Energy :: -77.965312007774 585s XC Energy :: -5.570633118324 585s Coulomb Energy :: 36.757667838323 585s Total Pseudopotential Energy :: -92.806566327031 585s Local Pseudopotential Energy :: -96.803109115871 585s Nonlocal Pseudopotential Energy :: 3.996542788841 585s Confinement :: 1.137994074966 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -2.025682 -55.121602 585s 2 0 2.000 -0.136168 -3.705316 585s 585s 1 1 6.000 -1.198036 -32.600205 585s 585s 1 2 2.000 -0.118218 -3.216877 585s 585s 585s Total Electron Density at R=0: 0.000073 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 18 19.313 0.932 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[19675,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-polar/H2O_md_polar.inp.out 585s max_scf: 30 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVE 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 298.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 H2O_md_polar-pos-1.xyz 585s MD_PAR| Velocities 1 H2O_md_polar-vel-1.xyz 585s MD_PAR| Energies 1 H2O_md_polar-1.ener 585s MD_PAR| Dump 1 H2O_md_polar-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 4.12867830046E+03 7.74007471451E+03 1.18687530150E+04 585s ROT| x -0.000000000000 0.000000000000 1.000000000000 585s ROT| y 1.000000000000 0.000000000000 0.000000000000 585s ROT| z 0.000000000000 1.000000000000 0.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 3 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 6 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 298.000000 585s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37578,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.497774E-02 -0.440470777904 585s 2 0.516238E-03 -0.440493795729 585s 3 0.307719E-06 -0.440494045738 585s 585s Energy components [Hartree] Total Energy :: -0.440494045738 585s Band Energy :: -0.215736329693 585s Kinetic Energy :: 0.456830357587 585s Potential Energy :: -0.897324403325 585s Virial (-V/T) :: 1.964239872464 585s Core Energy :: -0.495481664059 585s XC Energy :: -0.243712072051 585s Coulomb Energy :: 0.298699690372 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.215736 -5.870484 585s 585s 585s Total Electron Density at R=0: 0.262281 585s 585s Guess for atomic kind: H_LINK 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.497774E-02 -0.440470777904 585s 2 0.516238E-03 -0.440493795729 585s 3 0.307719E-06 -0.440494045738 585s 585s Energy components [Hartree] Total Energy :: -0.440494045738 585s Band Energy :: -0.215736329693 585s Kinetic Energy :: 0.456830357587 585s Potential Energy :: -0.897324403325 585s Virial (-V/T) :: 1.964239872464 585s Core Energy :: -0.495481664059 585s XC Energy :: -0.243712072051 585s Coulomb Energy :: 0.298699690372 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.215736 -5.870484 585s 585s 585s Total Electron Density at R=0: 0.262281 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 34 34.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[23359,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out 585s ** Calculation Started.. ** 585s ******************************************************************************* 585s ******************************************************************************* 585s 585s Translating the system in order to center the QM fragment in the QM box. 585s 585s 585s MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Element X Y Z Z(eff) Mass 585s 1 1 C 6 5.241500 6.537000 3.963500 4.0000 12.0107 585s 2 1 C 6 4.758500 5.854000 5.147500 4.0000 12.0107 585s 3 1 C 6 5.241500 4.487000 5.147500 4.0000 12.0107 585s 4 1 C 6 4.758500 3.803000 6.331500 4.0000 12.0107 585s 5 2 H 1 6.330500 6.537000 3.963500 1.0000 1.0079 585s 6 2 H 1 4.878500 7.564000 3.963500 1.0000 1.0079 585s 7 2 H 1 5.121500 6.367000 6.036500 1.0000 1.0079 585s 8 2 H 1 3.669500 5.854000 5.147500 1.0000 1.0079 585s 9 2 H 1 6.330500 4.487000 5.147500 1.0000 1.0079 585s 10 2 H 1 4.878500 3.973000 4.258500 1.0000 1.0079 585s 11 2 H 1 5.121500 4.317000 7.220500 1.0000 1.0079 585s 12 2 H 1 3.669500 3.803000 6.331500 1.0000 1.0079 585s 13 3 H 1 4.758500 5.854000 2.779500 1.0000 1.0079 585s 14 3 H 1 5.241500 2.436000 6.331500 1.0000 1.0079 585s 585s 585s 585s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Name X Y Z q(eff) Mass 585s 1 1 CTL3 5.241500 8.588000 0.411500 0.0000 12.0107 585s 2 2 HAL3 6.330500 8.588000 0.411500 0.0000 1.0079 585s 3 2 HAL3 4.878500 9.615000 0.411500 0.0000 1.0079 585s 4 2 HAL3 4.878500 8.075000 -0.477500 0.0000 1.0079 585s 5 3 CTL2 4.758500 7.904000 1.595500 0.0000 12.0107 585s 6 4 HAL2 5.121500 8.418000 2.484500 0.0000 1.0079 585s 7 4 HAL2 3.669500 7.904000 1.595500 0.0000 1.0079 585s 8 3 CTL2 5.241500 6.537000 1.595500 0.0000 12.0107 585s 9 4 HAL2 6.330500 6.537000 1.595500 0.0000 1.0079 585s 10 4 HAL2 4.878500 6.024000 0.706500 0.0000 1.0079 585s 11 5 _LNK1_Q 4.758500 5.854000 2.779500 0.0000 12.0107 585s 12 4 HAL2 5.121500 4.827000 2.779500 0.0000 1.0079 585s 13 4 HAL2 3.669500 5.854000 2.779500 0.0000 1.0079 585s 14 6 _QM_CTL 5.241500 6.537000 3.963500 0.0000 12.0107 585s 15 7 _QM_HAL 6.330500 6.537000 3.963500 0.0000 1.0079 585s 16 7 _QM_HAL 4.878500 7.564000 3.963500 0.0000 1.0079 585s 17 6 _QM_CTL 4.758500 5.854000 5.147500 0.0000 12.0107 585s 18 7 _QM_HAL 5.121500 6.367000 6.036500 0.0000 1.0079 585s 19 7 _QM_HAL 3.669500 5.854000 5.147500 0.0000 1.0079 585s 20 6 _QM_CTL 5.241500 4.487000 5.147500 0.0000 12.0107 585s 21 7 _QM_HAL 6.330500 4.487000 5.147500 0.0000 1.0079 585s 22 7 _QM_HAL 4.878500 3.973000 4.258500 0.0000 1.0079 585s 23 6 _QM_CTL 4.758500 3.803000 6.331500 0.0000 12.0107 585s 24 7 _QM_HAL 5.121500 4.317000 7.220500 0.0000 1.0079 585s 25 7 _QM_HAL 3.669500 3.803000 6.331500 0.0000 1.0079 585s 26 8 _LNK2_Q 5.241500 2.436000 6.331500 0.0000 12.0107 585s 27 4 HAL2 6.330500 2.436000 6.331500 0.0000 1.0079 585s 28 4 HAL2 4.878500 1.923000 5.441500 0.0000 1.0079 585s 29 3 CTL2 4.758500 1.753000 7.515500 0.0000 12.0107 585s 30 4 HAL2 5.121500 2.266000 8.404500 0.0000 1.0079 585s 31 4 HAL2 3.669500 1.753000 7.515500 0.0000 1.0079 585s 32 1 CTL3 5.241500 0.386000 7.515500 0.0000 12.0107 585s 33 2 HAL3 6.330500 0.386000 7.515500 0.0000 1.0079 585s 34 2 HAL3 4.905500 -0.090000 8.338500 0.0000 1.0079 585s 35 2 HAL3 4.878500 -0.128000 6.625500 0.0000 1.0079 585s 585s 585s BFGS| Use rational function optimization for step estimation: NO 585s BFGS| Use model Hessian for initial guess: YES 585s BFGS| Restart Hessian: NO 585s BFGS| Trust radius: 0.472 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 5 cp_fm_diag_elpa_base 585s 4 cp_fm_diag_elpa 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[54541,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp.out 585s 477 1 Si 17.504075 12.073175 14.788625 0.0000 28.0855 585s 478 1 Si 20.219525 14.788625 14.788625 0.0000 28.0855 585s 479 1 Si 17.504075 14.788625 17.504075 0.0000 28.0855 585s 480 1 Si 20.219525 12.073175 17.504075 0.0000 28.0855 585s 481 1 Si 16.146350 16.146350 -2.861800 0.0000 28.0855 585s 482 1 Si 16.146350 18.861800 -0.146350 0.0000 28.0855 585s 483 1 Si 18.861800 16.146350 -0.146350 0.0000 28.0855 585s 484 1 Si 18.861800 18.861800 -2.861800 0.0000 28.0855 585s 485 1 Si 17.504075 17.504075 -1.504075 0.0000 28.0855 585s 486 1 Si 20.219525 20.219525 -1.504075 0.0000 28.0855 585s 487 1 Si 17.504075 20.219525 1.211375 0.0000 28.0855 585s 488 1 Si 20.219525 17.504075 1.211375 0.0000 28.0855 585s 489 1 Si 16.146350 16.146350 2.569100 0.0000 28.0855 585s 490 1 Si 16.146350 18.861800 5.284550 0.0000 28.0855 585s 491 1 Si 18.861800 16.146350 5.284550 0.0000 28.0855 585s 492 1 Si 18.861800 18.861800 2.569100 0.0000 28.0855 585s 493 1 Si 17.504075 17.504075 3.926825 0.0000 28.0855 585s 494 1 Si 20.219525 20.219525 3.926825 0.0000 28.0855 585s 495 1 Si 17.504075 20.219525 6.642275 0.0000 28.0855 585s 496 1 Si 20.219525 17.504075 6.642275 0.0000 28.0855 585s 497 1 Si 16.146350 16.146350 8.000000 0.0000 28.0855 585s 498 1 Si 16.146350 18.861800 10.715450 0.0000 28.0855 585s 499 1 Si 18.861800 16.146350 10.715450 0.0000 28.0855 585s 500 1 Si 18.861800 18.861800 8.000000 0.0000 28.0855 585s 501 1 Si 17.504075 17.504075 9.357725 0.0000 28.0855 585s 502 1 Si 20.219525 20.219525 9.357725 0.0000 28.0855 585s 503 1 Si 17.504075 20.219525 12.073175 0.0000 28.0855 585s 504 1 Si 20.219525 17.504075 12.073175 0.0000 28.0855 585s 505 1 Si 16.146350 16.146350 13.430900 0.0000 28.0855 585s 506 1 Si 16.146350 18.861800 16.146350 0.0000 28.0855 585s 507 1 Si 18.861800 16.146350 16.146350 0.0000 28.0855 585s 508 1 Si 18.861800 18.861800 13.430900 0.0000 28.0855 585s 509 1 Si 17.504075 17.504075 14.788625 0.0000 28.0855 585s 510 1 Si 20.219525 20.219525 14.788625 0.0000 28.0855 585s 511 1 Si 17.504075 20.219525 17.504075 0.0000 28.0855 585s 512 1 Si 20.219525 17.504075 17.504075 0.0000 28.0855 585s 585s 585s Number of electrons: 176 585s Number of occupied orbitals: 88 585s Number of molecular orbitals: 88 585s 585s Number of orbital functions: 176 585s Number of independent orbital functions: 176 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : NONE 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.20000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 1 OT CG 0.15E+00 0.1 0.02502959 -101.8304279481 -1.02E+02 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 14 cp_fm_diag_elpa_base 585s 13 cp_fm_diag_elpa 585s 12 cp_dbcsr_syevd 585s 11 qs_ot_p2m_diag 585s 10 qs_ot_get_p 585s 9 ot_scf_mini 585s 8 qs_scf_loop_do_ot 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[6980,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp.out 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 4 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_SINGLE : diagonalization based 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.20000000 585s ortho_irac : POLY irac_degree : 4 585s max_irac : 50 eps_irac : 0.10000E-09 585s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 585s on_the_fly_loc : F 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 make_full_single 585s 6 make_preconditioner 585s 5 prepare_preconditioner 585s 4 init_scf_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[40550,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-ot-refine-3/o2_ot_refine_4.inp.out 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 1 585s - Atoms: 2 585s - Shell sets: 4 585s - Shells: 10 585s - Primitive Cartesian functions: 10 585s - Cartesian basis functions: 28 585s - Spherical basis functions: 26 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 4 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Spin 1 585s 585s Number of electrons: 7 585s Number of occupied orbitals: 7 585s Number of molecular orbitals: 7 585s 585s Spin 2 585s 585s Number of electrons: 5 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 5 585s 585s Number of orbital functions: 26 585s Number of independent orbital functions: 26 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_SINGLE : diagonalization based 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.20000000 585s ortho_irac : POLY irac_degree : 4 585s max_irac : 50 eps_irac : 0.10000E-09 585s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 585s on_the_fly_loc : F 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 make_full_single 585s 6 make_preconditioner 585s 5 prepare_preconditioner 585s 4 init_scf_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[53880,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-md-lgvregion/langevin_regions-1.inp.out 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s LD| Parameters for Langevin dynamics 585s LD| Gamma [1/fs] 1.000E-02 585s LD| Noisy Gamma [1/fs] 0.000E+00 585s LD| Shadow Gamma [1/fs] 0.000E+00 585s LD| Variance [a.u.] 9.500E-06 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type LANGEVIN 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 langevin_regions-1-pos-1.xyz 585s MD_PAR| Velocities 1 langevin_regions-1-vel-1.xyz 585s MD_PAR| Energies 1 langevin_regions-1-1.ener 585s MD_PAR| Dump 20 langevin_regions-1-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 585s ROT| x 1.000000000000 0.000000000000 0.000000000000 585s ROT| y -0.000000000000 1.000000000000 0.000000000000 585s ROT| z 0.000000000000 -0.000000000000 1.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 6 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 15 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 13826654.601093 585s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 16 585s Number of occupied orbitals: 8 585s Number of molecular orbitals: 8 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[9788,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-md-lgvregion/langevin_regions-2.inp.out 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s LD| Parameters for Langevin dynamics 585s LD| Gamma [1/fs] 1.000E-02 585s LD| Noisy Gamma [1/fs] 0.000E+00 585s LD| Shadow Gamma [1/fs] 0.000E+00 585s LD| Variance [a.u.] 9.500E-06 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type LANGEVIN 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 langevin_regions-2-pos-1.xyz 585s MD_PAR| Velocities 1 langevin_regions-2-vel-1.xyz 585s MD_PAR| Energies 1 langevin_regions-2-1.ener 585s MD_PAR| Dump 20 langevin_regions-2-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 585s ROT| x 1.000000000000 0.000000000000 0.000000000000 585s ROT| y -0.000000000000 1.000000000000 0.000000000000 585s ROT| z 0.000000000000 -0.000000000000 1.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 6 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 15 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 13826654.601093 585s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 16 585s Number of occupied orbitals: 8 585s Number of molecular orbitals: 8 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[43748,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-md-lgvregion/langevin_regions-3.inp.out 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s LD| Parameters for Langevin dynamics 585s LD| Gamma [1/fs] 1.000E-02 585s LD| Noisy Gamma [1/fs] 0.000E+00 585s LD| Shadow Gamma [1/fs] 0.000E+00 585s LD| Variance [a.u.] 9.500E-06 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type LANGEVIN 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 langevin_regions-3-pos-1.xyz 585s MD_PAR| Velocities 1 langevin_regions-3-vel-1.xyz 585s MD_PAR| Energies 1 langevin_regions-3-1.ener 585s MD_PAR| Dump 20 langevin_regions-3-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 585s ROT| x 1.000000000000 0.000000000000 0.000000000000 585s ROT| y -0.000000000000 1.000000000000 0.000000000000 585s ROT| z 0.000000000000 -0.000000000000 1.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 6 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 15 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 13826654.601093 585s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 16 585s Number of occupied orbitals: 8 585s Number of molecular orbitals: 8 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[27734,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-md-lgvregion/langevin_regions-4.inp.out 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s LD| Parameters for Langevin dynamics 585s LD| Gamma [1/fs] 1.000E-02 585s LD| Noisy Gamma [1/fs] 0.000E+00 585s LD| Shadow Gamma [1/fs] 0.000E+00 585s LD| Variance [a.u.] 9.500E-06 585s 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type LANGEVIN 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Constraints activated 585s MD_PAR| Tolerance for shake 0.000001 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 langevin_regions-4-pos-1.xyz 585s MD_PAR| Velocities 1 langevin_regions-4-vel-1.xyz 585s MD_PAR| Energies 1 langevin_regions-4-1.ener 585s MD_PAR| Dump 20 langevin_regions-4-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 585s ROT| x 1.000000000000 0.000000000000 0.000000000000 585s ROT| y -0.000000000000 1.000000000000 0.000000000000 585s ROT| z 0.000000000000 -0.000000000000 1.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 6 585s DOF| Number of intramolecular constraints 9 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 6 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] -0.000000 585s MD_VEL| COM velocity 0.2000000000 0.0000000000 0.0000000000 585s 585s Number of electrons: 16 585s Number of occupied orbitals: 8 585s Number of molecular orbitals: 8 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 eigensolver 585s 7 qs_scf_new_mos 585s 6 scf_env_do_scf_inner_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[55599,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QMMM/QS/regtest-4/acn-qmmm-re.inp.out 585s Extrapolation method: initial_guess 585s 585s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 585s and electronic configurations assigned to each atomic kind 585s 585s Guess for atomic kind: Cl 585s 585s Electronic structure 585s Total number of core electrons 10.00 585s Total number of valence electrons 7.00 585s Total number of electrons 17.00 585s Multiplicity not specified 585s S [ 2.00 2.00] 2.00 585s P [ 6.00] 5.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.345173E-01 -14.777315788984 585s 2 0.161346E-01 -14.777412910040 585s 3 0.218800E-02 -14.777490704893 585s 4 0.173505E-04 -14.777492192741 585s 5 0.157521E-07 -14.777492192829 585s 585s Energy components [Hartree] Total Energy :: -14.777492192829 585s Band Energy :: -2.975602368747 585s Kinetic Energy :: 5.567557638790 585s Potential Energy :: -20.345049831619 585s Virial (-V/T) :: 3.654214496114 585s Core Energy :: -24.680659830341 585s XC Energy :: -2.742629685171 585s Coulomb Energy :: 12.645797322683 585s Total Pseudopotential Energy :: -30.307482167351 585s Local Pseudopotential Energy :: -33.457119573350 585s Nonlocal Pseudopotential Energy :: 3.149637405999 585s Confinement :: 0.592646982192 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.741539 -20.178313 585s 585s 1 1 5.000 -0.298505 -8.122726 585s 585s 585s Total Electron Density at R=0: 0.000051 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 8 7.000 1.143 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_SINGLE : diagonalization based 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.20000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s Decoupling Energy: 0.3772540594 585s Recoupling Energy: -0.0544403631 585s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 make_full_single 585s 6 make_preconditioner 585s 5 prepare_preconditioner 585s 4 init_scf_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[25340,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QMMM/QS/regtest-4/acn-conn-1.inp.out 585s Potential Energy :: -16.296692923336 585s Virial (-V/T) :: 2.414140796129 585s Core Energy :: -15.541752806524 585s XC Energy :: -2.162895814045 585s Coulomb Energy :: 8.158470393585 585s Total Pseudopotential Energy :: -22.329540814939 585s Local Pseudopotential Energy :: -23.278432609573 585s Nonlocal Pseudopotential Energy :: 0.948891794635 585s Confinement :: 0.372733120618 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -0.663798 -18.062862 585s 585s 1 1 3.000 -0.242819 -6.607433 585s 585s 585s Total Electron Density at R=0: 0.000098 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.440266E-02 -0.423513531970 585s 2 0.325828E-03 -0.423525175186 585s 3 0.252148E-04 -0.423525335541 585s 4 0.637775E-08 -0.423525336420 585s 585s Energy components [Hartree] Total Energy :: -0.423525336420 585s Band Energy :: -0.195262559383 585s Kinetic Energy :: 0.470173284674 585s Potential Energy :: -0.893698621094 585s Virial (-V/T) :: 1.900785625696 585s Core Energy :: -0.479699819139 585s XC Energy :: -0.247097449670 585s Coulomb Energy :: 0.303271932388 585s Total Pseudopotential Energy :: -0.967738859557 585s Local Pseudopotential Energy :: -0.967738859557 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.178657557441 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.195263 -5.313364 585s 585s 585s Total Electron Density at R=0: 0.240075 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 150 150.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s Decoupling Energy: 6.1299097403 585s Recoupling Energy: -4.5381937613 585s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[21205,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-all-electron/H2O-xrd.inp.out 585s GENERATE| Preliminary Number of Bonds generated: 0 585s GENERATE| Achieved consistency in connectivity generation. 585s 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 8 585s - Shells: 10 585s - Primitive Cartesian functions: 19 585s - Cartesian basis functions: 19 585s - Spherical basis functions: 18 585s 585s Maximum angular momentum of the orbital basis functions: 2 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 5 585s 585s Number of orbital functions: 18 585s Number of independent orbital functions: 18 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37717,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-all-electron/H2O-rhotot-cube.inp.out 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 8 585s - Shells: 10 585s - Primitive Cartesian functions: 19 585s - Cartesian basis functions: 19 585s - Spherical basis functions: 18 585s 585s Maximum angular momentum of the orbital basis functions: 2 585s 585s 585s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Element X Y Z Z(eff) Mass 585s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 585s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 585s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 585s 585s 585s REQUESTED STRUCTURE DATA 585s 585s Distance vector r(i,j) between the atom i and j in ANGSTROM 585s 585s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 585s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 585s 585s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 585s 585s a(2,1,3) = 101.673 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 5 585s 585s Number of orbital functions: 18 585s Number of independent orbital functions: 18 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[24018,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-all-electron/NO2-rhotot-cube.inp.out 585s Core Energy :: -73.734880040571 585s XC Energy :: -6.168828870843 585s Coulomb Energy :: 25.910766783236 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -13.995228 -380.829529 585s 2 0 2.000 -0.657710 -17.897190 585s 585s 1 1 3.000 -0.244890 -6.663808 585s 585s 585s Total Electron Density at R=0: 192.807191 585s 585s Guess for atomic kind: O 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 8.00 585s Total number of electrons 8.00 585s Multiplicity not specified 585s S 2.00 2.00 585s P 4.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.655772 -74.365044926440 585s 2 0.591398 -74.373070150969 585s 3 0.314610E-02 -74.426128066435 585s 4 0.143414E-03 -74.426129509314 585s 5 0.146717E-07 -74.426129512300 585s 585s Energy components [Hartree] Total Energy :: -74.426129512300 585s Band Energy :: -40.441471787741 585s Kinetic Energy :: 74.391638252451 585s Potential Energy :: -148.817767764751 585s Virial (-V/T) :: 2.000463644311 585s Core Energy :: -103.093738293064 585s XC Energy :: -7.797708756802 585s Coulomb Energy :: 36.465317537566 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 12 11.500 1.043 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 11 11.500 0.957 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[11828,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-all-electron/H2O-rho_hard_approx-cube.inp.out 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 8 585s - Shells: 10 585s - Primitive Cartesian functions: 19 585s - Cartesian basis functions: 19 585s - Spherical basis functions: 18 585s 585s Maximum angular momentum of the orbital basis functions: 2 585s 585s 585s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Element X Y Z Z(eff) Mass 585s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 585s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 585s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 585s 585s 585s REQUESTED STRUCTURE DATA 585s 585s Distance vector r(i,j) between the atom i and j in ANGSTROM 585s 585s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 585s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 585s 585s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 585s 585s a(2,1,3) = 101.673 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 5 585s 585s Number of orbital functions: 18 585s Number of independent orbital functions: 18 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[58477,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-all-electron/NO2-rho_hard_approx-cube.inp.out 585s Core Energy :: -73.734880040571 585s XC Energy :: -6.168828870843 585s Coulomb Energy :: 25.910766783236 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -13.995228 -380.829529 585s 2 0 2.000 -0.657710 -17.897190 585s 585s 1 1 3.000 -0.244890 -6.663808 585s 585s 585s Total Electron Density at R=0: 192.807191 585s 585s Guess for atomic kind: O 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 8.00 585s Total number of electrons 8.00 585s Multiplicity not specified 585s S 2.00 2.00 585s P 4.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.655772 -74.365044926440 585s 2 0.591398 -74.373070150969 585s 3 0.314610E-02 -74.426128066435 585s 4 0.143414E-03 -74.426129509314 585s 5 0.146717E-07 -74.426129512300 585s 585s Energy components [Hartree] Total Energy :: -74.426129512300 585s Band Energy :: -40.441471787741 585s Kinetic Energy :: 74.391638252451 585s Potential Energy :: -148.817767764751 585s Virial (-V/T) :: 2.000463644311 585s Core Energy :: -103.093738293064 585s XC Energy :: -7.797708756802 585s Coulomb Energy :: 36.465317537566 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 12 11.500 1.043 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 11 11.500 0.957 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37511,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gapw-2/NO2-ROKS.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -13.995228 -380.829529 585s 2 0 2.000 -0.657710 -17.897190 585s 585s 1 1 3.000 -0.244890 -6.663808 585s 585s 585s Total Electron Density at R=0: 192.807191 585s 585s Guess for atomic kind: O 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 8.00 585s Total number of electrons 8.00 585s Multiplicity not specified 585s S 2.00 2.00 585s P 4.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.655772 -74.365044926440 585s 2 0.591398 -74.373070150969 585s 3 0.314610E-02 -74.426128066435 585s 4 0.143414E-03 -74.426129509314 585s 5 0.146717E-07 -74.426129512300 585s 585s Energy components [Hartree] Total Energy :: -74.426129512300 585s Band Energy :: -40.441471787741 585s Kinetic Energy :: 74.391638252451 585s Potential Energy :: -148.817767764751 585s Virial (-V/T) :: 2.000463644311 585s Core Energy :: -103.093738293064 585s XC Energy :: -7.797708756802 585s Coulomb Energy :: 36.465317537566 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 12 11.500 1.043 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 11 11.500 0.957 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 12 cp_fm_diag_elpa_base 585s 11 cp_fm_diag_elpa 585s 10 do_roks_diag 585s 9 qs_scf_new_mos 585s 8 scf_env_do_scf_inner_loop 585s 7 scf_env_do_scf 585s 6 qs_energies 585s 5 qs_forces 585s 4 cp_eval_at 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[64013,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gapw-2/H2-pbe-restart-run.inp.out 585s 585s Number of electrons: 1 585s Number of occupied orbitals: 1 585s Number of molecular orbitals: 1 585s 585s Spin 2 585s 585s Number of electrons: 0 585s Number of occupied orbitals: 0 585s Number of molecular orbitals: 0 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 585s and electronic configurations assigned to each atomic kind 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.835280E-02 -0.445273676984 585s 2 0.807456E-03 -0.445370735705 585s 3 0.974519E-04 -0.445373223017 585s 4 0.128612E-06 -0.445373248884 585s 585s Energy components [Hartree] Total Energy :: -0.445373248884 585s Band Energy :: -0.233121027105 585s Kinetic Energy :: 0.424055116707 585s Potential Energy :: -0.869428365590 585s Virial (-V/T) :: 2.050272078646 585s Core Energy :: -0.495782636313 585s XC Energy :: -0.232278681357 585s Coulomb Energy :: 0.282688068786 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.233121 -6.343546 585s 585s 585s Total Electron Density at R=0: 0.244200 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 1 1.000 1.000 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 0 1.000 0.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[11410,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp.out 585s Number of electrons: 0 585s Number of occupied orbitals: 0 585s Number of molecular orbitals: 0 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s *** WARNING in qs_initial_guess.F:303 :: User requested to restart the *** 585s *** wavefunction from the file named: H2-pbe.restart. This file does not *** 585s *** exist. Please check the existence of the file or change properly the *** 585s *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** 585s *** using ATOMIC GUESS. *** 585s 585s 585s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 585s and electronic configurations assigned to each atomic kind 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.835280E-02 -0.445273676984 585s 2 0.807456E-03 -0.445370735705 585s 3 0.974519E-04 -0.445373223017 585s 4 0.128612E-06 -0.445373248884 585s 585s Energy components [Hartree] Total Energy :: -0.445373248884 585s Band Energy :: -0.233121027105 585s Kinetic Energy :: 0.424055116707 585s Potential Energy :: -0.869428365590 585s Virial (-V/T) :: 2.050272078646 585s Core Energy :: -0.495782636313 585s XC Energy :: -0.232278681357 585s Coulomb Energy :: 0.282688068786 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.233121 -6.343546 585s 585s 585s Total Electron Density at R=0: 0.244200 585s 585s Spin 1 585s Re-scaling the density matrix to get the right number of electrons for spin 1 585s # Electrons Trace(P) Scaling factor 585s 1 1.000 1.000 585s 585s Spin 2 585s Re-scaling the density matrix to get the right number of electrons for spin 2 585s # Electrons Trace(P) Scaling factor 585s 0 1.000 0.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[60732,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-mp2-1/H2O-01.inp.out 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 585s *** available. The full set of unoccupied MOs will be used. Use *** 585s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 585s *** warning. *** 585s 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 18 585s - Shells: 19 585s - Primitive Cartesian functions: 31 585s - Cartesian basis functions: 43 585s - Spherical basis functions: 41 585s 585s Maximum angular momentum of the orbital basis functions: 2 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1000 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s added MOs 36 1000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MP2| using direct canonical MP2 585s 585s 585s Number of electrons: 10 585s Number of occupied orbitals: 5 585s Number of molecular orbitals: 41 585s 585s Number of orbital functions: 41 585s Number of independent orbital functions: 41 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[61270,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-mp2-1/Li.inp.out 585s 585s *** WARNING in qs_environment.F:1590 :: More ADDED_MOs requested for beta *** 585s *** spin than available. *** 585s 585s 585s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 585s *** available. The full set of unoccupied MOs will be used. Use *** 585s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 585s *** warning. *** 585s 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 1 585s - Atoms: 1 585s - Shell sets: 9 585s - Shells: 13 585s - Primitive Cartesian functions: 16 585s - Cartesian basis functions: 45 585s - Spherical basis functions: 39 585s 585s Maximum angular momentum of the orbital basis functions: 3 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1000 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-05 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s added MOs 37 38 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s MP2| using direct canonical MP2 585s 585s 585s Spin 1 585s 585s Number of electrons: 2 585s Number of occupied orbitals: 2 585s Number of molecular orbitals: 39 585s 585s Spin 2 585s 585s Number of electrons: 1 585s Number of occupied orbitals: 1 585s Number of molecular orbitals: 39 585s 585s Number of orbital functions: 39 585s Number of independent orbital functions: 39 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[54155,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 252 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 381 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[23154,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 250 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 380 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[61434,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 250 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 382 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[37916,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 2.000 -18.744688 -510.068901 585s 2 0 2.000 -0.849262 -23.109589 585s 585s 1 1 4.000 -0.313393 -8.527858 585s 585s 585s Total Electron Density at R=0: 291.748413 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.502404E-02 -0.441325540056 585s 2 0.522832E-03 -0.441349393639 585s 3 0.301099E-06 -0.441349654539 585s 585s Energy components [Hartree] Total Energy :: -0.441349654539 585s Band Energy :: -0.216801172801 585s Kinetic Energy :: 0.454184081902 585s Potential Energy :: -0.895533736441 585s Virial (-V/T) :: 1.971741793966 585s Core Energy :: -0.496336883353 585s XC Energy :: -0.243413654052 585s Coulomb Energy :: 0.298400882866 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.216801 -5.899460 585s 585s 585s Total Electron Density at R=0: 0.248919 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 250 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 380 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[7552,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-optbas/opt-1.inp.out 585s Planck constant (h) [J*s] 6.62606896000000E-34 585s Planck constant (h-bar) [J*s] 1.05457162825177E-34 585s Elementary charge [C] 1.60217648700000E-19 585s Electron mass [kg] 9.10938215000000E-31 585s Electron g factor [ ] -2.00231930436220E+00 585s Proton mass [kg] 1.67262163700000E-27 585s Fine-structure constant 7.29735253760000E-03 585s Rydberg constant [1/m] 1.09737315685270E+07 585s Avogadro constant [1/mol] 6.02214179000000E+23 585s Boltzmann constant [J/K] 1.38065040000000E-23 585s Atomic mass unit [kg] 1.66053878200000E-27 585s Bohr radius [m] 5.29177208590000E-11 585s 585s *** Conversion factors *** 585s 585s [u] -> [a.u.] 1.82288848426455E+03 585s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 585s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 585s [a.u.] -> [s] 2.41888432650478E-17 585s [a.u.] -> [fs] 2.41888432650478E-02 585s [a.u.] -> [J] 4.35974393937059E-18 585s [a.u.] -> [N] 8.23872205491840E-08 585s [a.u.] -> [K] 3.15774647902944E+05 585s [a.u.] -> [kJ/mol] 2.62549961709828E+03 585s [a.u.] -> [kcal/mol] 6.27509468713739E+02 585s [a.u.] -> [Pa] 2.94210107994716E+13 585s [a.u.] -> [bar] 2.94210107994716E+08 585s [a.u.] -> [atm] 2.90362800883016E+08 585s [a.u.] -> [eV] 2.72113838565563E+01 585s [a.u.] -> [Hz] 6.57968392072181E+15 585s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 585s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 585s 585s DBCSR| CPU Multiplication driver BLAS (U) 585s DBCSR| Multrec recursion limit 512 (U) 585s DBCSR| Multiplication stack size 1000 (D) 585s DBCSR| Maximum elements for images UNLIMITED (U) 585s DBCSR| Multiplicative factor virtual images 1 (U) 585s DBCSR| Use multiplication densification T (D) 585s DBCSR| Multiplication size stacks 3 (U) 585s DBCSR| Use memory pool for CPU allocation F (U) 585s DBCSR| Number of 3D layers SINGLE (U) 585s DBCSR| Use MPI memory allocation F (U) 585s DBCSR| Use RMA algorithm F (U) 585s DBCSR| Use Communication thread T (U) 585s DBCSR| Communication thread load 83 (D) 585s DBCSR| MPI: My process id 0 585s DBCSR| MPI: Number of processes 1 585s DBCSR| OMP: Current number of threads 2 585s DBCSR| OMP: Max number of threads 2 585s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 585s 585s BASOPT| Total number of calculations 3 585s 585s BASOPT| Content of basis combination 1 585s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 585s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 585s 585s BASOPT| Content of basis combination 2 585s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 585s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 585s 585s BASOPT| Content of basis combination 3 585s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 585s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 cp_fm_power 585s 7 overlap_condnum 585s 6 evaluate_optvals 585s 5 compute_residuum_vectors 585s 4 driver_optimization_para_low 585s 3 driver_para_opt_basis 585s 2 run_optimize_basis 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[9250,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-optbas/opt-2.inp.out 585s Planck constant (h) [J*s] 6.62606896000000E-34 585s Planck constant (h-bar) [J*s] 1.05457162825177E-34 585s Elementary charge [C] 1.60217648700000E-19 585s Electron mass [kg] 9.10938215000000E-31 585s Electron g factor [ ] -2.00231930436220E+00 585s Proton mass [kg] 1.67262163700000E-27 585s Fine-structure constant 7.29735253760000E-03 585s Rydberg constant [1/m] 1.09737315685270E+07 585s Avogadro constant [1/mol] 6.02214179000000E+23 585s Boltzmann constant [J/K] 1.38065040000000E-23 585s Atomic mass unit [kg] 1.66053878200000E-27 585s Bohr radius [m] 5.29177208590000E-11 585s 585s *** Conversion factors *** 585s 585s [u] -> [a.u.] 1.82288848426455E+03 585s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 585s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 585s [a.u.] -> [s] 2.41888432650478E-17 585s [a.u.] -> [fs] 2.41888432650478E-02 585s [a.u.] -> [J] 4.35974393937059E-18 585s [a.u.] -> [N] 8.23872205491840E-08 585s [a.u.] -> [K] 3.15774647902944E+05 585s [a.u.] -> [kJ/mol] 2.62549961709828E+03 585s [a.u.] -> [kcal/mol] 6.27509468713739E+02 585s [a.u.] -> [Pa] 2.94210107994716E+13 585s [a.u.] -> [bar] 2.94210107994716E+08 585s [a.u.] -> [atm] 2.90362800883016E+08 585s [a.u.] -> [eV] 2.72113838565563E+01 585s [a.u.] -> [Hz] 6.57968392072181E+15 585s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 585s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 585s 585s DBCSR| CPU Multiplication driver BLAS (U) 585s DBCSR| Multrec recursion limit 512 (U) 585s DBCSR| Multiplication stack size 1000 (D) 585s DBCSR| Maximum elements for images UNLIMITED (U) 585s DBCSR| Multiplicative factor virtual images 1 (U) 585s DBCSR| Use multiplication densification T (D) 585s DBCSR| Multiplication size stacks 3 (U) 585s DBCSR| Use memory pool for CPU allocation F (U) 585s DBCSR| Number of 3D layers SINGLE (U) 585s DBCSR| Use MPI memory allocation F (U) 585s DBCSR| Use RMA algorithm F (U) 585s DBCSR| Use Communication thread T (U) 585s DBCSR| Communication thread load 83 (D) 585s DBCSR| MPI: My process id 0 585s DBCSR| MPI: Number of processes 1 585s DBCSR| OMP: Current number of threads 2 585s DBCSR| OMP: Max number of threads 2 585s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 585s 585s BASOPT| Total number of calculations 6 585s 585s BASOPT| Content of basis combination 1 585s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 585s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 585s 585s BASOPT| Content of basis combination 2 585s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 585s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 585s 585s BASOPT| Content of basis combination 3 585s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 585s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 cp_fm_power 585s 7 overlap_condnum 585s 6 evaluate_optvals 585s 5 compute_residuum_vectors 585s 4 driver_optimization_para_low 585s 3 driver_para_opt_basis 585s 2 run_optimize_basis 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[40676,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-almo-eda/almo-eda-x.inp.out 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-02 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s No outer SCF 585s 585s ------------------------------------------------------------------------------- 585s - - 585s - MOLECULAR GUESS: FRAGMENT 1 OUT OF 5 - 585s - CHARGE 0 MULTIPLICITY 1 - 585s - - 585s - ATOM INDEX ATOM NAME - 585s - ---------- --------- - 585s - 1 O - 585s - 2 H - 585s - 3 H - 585s ------------------------------------------------------------------------------- 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 4 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.08000000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 make_full_all 585s 7 make_preconditioner 585s 6 prepare_preconditioner 585s 5 init_scf_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 calcs_on_isolated_molecules 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[5005,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out 585s 585s 1 1 4.000 -0.337372 -9.180347 585s 585s 585s Total Electron Density at R=0: 298.043610 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.823113E-02 -0.444778274653 585s 2 0.833427E-03 -0.444877834394 585s 3 0.102826E-03 -0.444880192149 585s 4 0.282136E-07 -0.444880212296 585s 585s Energy components [Hartree] Total Energy :: -0.444880212296 585s Band Energy :: -0.232361879729 585s Kinetic Energy :: 0.420568354334 585s Potential Energy :: -0.865448566630 585s Virial (-V/T) :: 2.057807150044 585s Core Energy :: -0.495477856147 585s XC Energy :: -0.232385335983 585s Coulomb Energy :: 0.282982979834 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.232362 -6.322888 585s 585s 585s Total Electron Density at R=0: 0.221399 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 168 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308484 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[20157,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out 585s 585s 1 1 4.000 -0.337372 -9.180347 585s 585s 585s Total Electron Density at R=0: 298.043610 585s 585s Guess for atomic kind: H 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.823113E-02 -0.444778274653 585s 2 0.833427E-03 -0.444877834394 585s 3 0.102826E-03 -0.444880192149 585s 4 0.282136E-07 -0.444880212296 585s 585s Energy components [Hartree] Total Energy :: -0.444880212296 585s Band Energy :: -0.232361879729 585s Kinetic Energy :: 0.420568354334 585s Potential Energy :: -0.865448566630 585s Virial (-V/T) :: 2.057807150044 585s Core Energy :: -0.495477856147 585s XC Energy :: -0.232385335983 585s Coulomb Energy :: 0.282982979834 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.232362 -6.322888 585s 585s 585s Total Electron Density at R=0: 0.221399 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 10 10.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 585s *** edges of the unit cell: wrong results in WAVELET solver *** 585s 585s 585s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 168 585s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308484 585s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 585s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 585s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 585s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 585s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 585s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 585s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 585s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 585s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 585s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 585s HFX_MEM_INFO| Size of buffers [MiB]: 0 585s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 585s 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 8 cp_fm_diag_elpa_base 585s 7 cp_fm_diag_elpa 585s 6 eigensolver 585s 5 qs_scf_new_mos 585s 4 scf_env_do_scf_inner_loop 585s 3 scf_env_do_scf 585s 2 qs_energies 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[42025,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-properties/resp/CH3OH_nonperiodic.inp.out 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 3 585s - Atoms: 6 585s - Shell sets: 12 585s - Shells: 22 585s - Primitive Cartesian functions: 30 585s - Cartesian basis functions: 48 585s - Spherical basis functions: 46 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 14 585s Number of occupied orbitals: 7 585s Number of molecular orbitals: 7 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.00100000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 make_full_all 585s 7 make_preconditioner 585s 6 prepare_preconditioner 585s 5 init_scf_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[34783,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-properties/resp/CH3OH_periodic.inp.out 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 3 585s - Atoms: 6 585s - Shell sets: 12 585s - Shells: 22 585s - Primitive Cartesian functions: 30 585s - Cartesian basis functions: 48 585s - Spherical basis functions: 46 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 14 585s Number of occupied orbitals: 7 585s Number of molecular orbitals: 7 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.00100000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 make_full_all 585s 7 make_preconditioner 585s 6 prepare_preconditioner 585s 5 init_scf_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[38422,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-properties/resp/graphite.inp.out 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 1 585s - Atoms: 8 585s - Shell sets: 16 585s - Shells: 40 585s - Primitive Cartesian functions: 40 585s - Cartesian basis functions: 112 585s - Spherical basis functions: 104 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 32 585s Number of occupied orbitals: 16 585s Number of molecular orbitals: 16 585s 585s Number of orbital functions: 104 585s Number of independent orbital functions: 104 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[9747,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp.out 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 3 585s - Atoms: 6 585s - Shell sets: 12 585s - Shells: 22 585s - Primitive Cartesian functions: 30 585s - Cartesian basis functions: 48 585s - Spherical basis functions: 46 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 14 585s Number of occupied orbitals: 7 585s Number of molecular orbitals: 7 585s 585s Number of orbital functions: 46 585s Number of independent orbital functions: 46 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : CG : conjugate gradient 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s Line search : 2PNT : 2 energies, one gradient 585s stepsize : 0.15000000 energy_gap : 0.00100000 585s eps_taylor : 0.10000E-15 max_taylor : 4 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 10 cp_fm_diag_elpa_base 585s 9 cp_fm_diag_elpa 585s 8 make_full_all 585s 7 make_preconditioner 585s 6 prepare_preconditioner 585s 5 init_scf_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[55166,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-properties/resp/graphite_REPEAT.inp.out 585s ******************************************************************************* 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 1 585s - Atoms: 8 585s - Shell sets: 16 585s - Shells: 40 585s - Primitive Cartesian functions: 40 585s - Cartesian basis functions: 112 585s - Spherical basis functions: 104 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 1 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-06 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 32 585s Number of occupied orbitals: 16 585s Number of molecular orbitals: 16 585s 585s Number of orbital functions: 104 585s Number of independent orbital functions: 104 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[62078,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp.out 585s [a.u.] -> [Hz] 6.57968392072181E+15 585s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 585s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 585s 585s 585s CELL| Volume [angstrom^3]: 125000.000000 585s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 585s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 585s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 585s CELL| Angle (b,c), alpha [degree]: 90.000000 585s CELL| Angle (a,c), beta [degree]: 90.000000 585s CELL| Angle (a,b), gamma [degree]: 90.000000 585s CELL| Numerically orthorhombic: YES 585s CELL| Periodicity XYZ 585s 585s CELL_REF| Volume [angstrom^3]: 125000.000000 585s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 585s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 585s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 585s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 585s CELL_REF| Angle (a,c), beta [degree]: 90.000000 585s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 585s CELL_REF| Numerically orthorhombic: YES 585s CELL_REF| Periodicity XYZ 585s EWALD| not used 585s 585s CELL_TOP| Volume [angstrom^3]: 125000.000000 585s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 585s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 585s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 585s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 585s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 585s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 585s CELL_TOP| Numerically orthorhombic: YES 585s CELL_TOP| Periodicity XYZ 585s 585s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 585s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 585s FORCEFIELD| All missing parameters will not contribute to the potential energy! 585s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 585s 585s 585s 585s MOLECULE KIND INFORMATION 585s 585s 585s All atoms are their own molecule, skipping detailed information 585s 585s 585s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Name X Y Z q(eff) Mass 585s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 585s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 585s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 585s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 585s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 585s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 585s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 585s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 585s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 585s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 585s 585s SWARM| *************** 1 Master / Worker Communication *************** 585s MINHOP| Sending worker 1 initial temperature [Kelvin] 100.000 585s GLBOPT| MD temperature [K] 100.000 585s GLBOPT| Starting MD at trajectory frame 1 585s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 585s GLBOPT| md ended after 104 steps. 585s GLBOPT| Ran fix_fragmentation times: 1 585s GLBOPT| Starting local optimisation at trajectory frame 105 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 5 cp_fm_diag_elpa_base 585s 4 cp_fm_diag_elpa 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[3586,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp.out 585s [a.u.] -> [s] 2.41888432650478E-17 585s [a.u.] -> [fs] 2.41888432650478E-02 585s [a.u.] -> [J] 4.35974393937059E-18 585s [a.u.] -> [N] 8.23872205491840E-08 585s [a.u.] -> [K] 3.15774647902944E+05 585s [a.u.] -> [kJ/mol] 2.62549961709828E+03 585s [a.u.] -> [kcal/mol] 6.27509468713739E+02 585s [a.u.] -> [Pa] 2.94210107994716E+13 585s [a.u.] -> [bar] 2.94210107994716E+08 585s [a.u.] -> [atm] 2.90362800883016E+08 585s [a.u.] -> [eV] 2.72113838565563E+01 585s [a.u.] -> [Hz] 6.57968392072181E+15 585s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 585s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 585s 585s 585s CELL| Volume [angstrom^3]: 125000.000000 585s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 585s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 585s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 585s CELL| Angle (b,c), alpha [degree]: 90.000000 585s CELL| Angle (a,c), beta [degree]: 90.000000 585s CELL| Angle (a,b), gamma [degree]: 90.000000 585s CELL| Numerically orthorhombic: YES 585s CELL| Periodicity XYZ 585s 585s CELL_REF| Volume [angstrom^3]: 125000.000000 585s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 585s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 585s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 585s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 585s CELL_REF| Angle (a,c), beta [degree]: 90.000000 585s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 585s CELL_REF| Numerically orthorhombic: YES 585s CELL_REF| Periodicity XYZ 585s EWALD| not used 585s 585s CELL_TOP| Volume [angstrom^3]: 125000.000000 585s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 585s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 585s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 585s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 585s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 585s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 585s CELL_TOP| Numerically orthorhombic: YES 585s CELL_TOP| Periodicity XYZ 585s 585s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 585s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 585s FORCEFIELD| All missing parameters will not contribute to the potential energy! 585s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 585s 585s 585s 585s MOLECULE KIND INFORMATION 585s 585s 585s All atoms are their own molecule, skipping detailed information 585s 585s 585s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Name X Y Z q(eff) Mass 585s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 585s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 585s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 585s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 585s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 585s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 585s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 585s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 585s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 585s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 585s 585s SWARM| ********* Sending out queued command to worker: 1 ********* 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ swarm_message_get: key not found: command * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ swarm/swarm_message.F:934 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[29081,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp.out 585s [a.u.] -> [eV] 2.72113838565563E+01 585s [a.u.] -> [Hz] 6.57968392072181E+15 585s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 585s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 585s 585s 585s CELL| Volume [angstrom^3]: 125000.000000 585s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 585s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 585s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 585s CELL| Angle (b,c), alpha [degree]: 90.000000 585s CELL| Angle (a,c), beta [degree]: 90.000000 585s CELL| Angle (a,b), gamma [degree]: 90.000000 585s CELL| Numerically orthorhombic: YES 585s CELL| Periodicity XYZ 585s 585s CELL_REF| Volume [angstrom^3]: 125000.000000 585s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 585s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 585s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 585s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 585s CELL_REF| Angle (a,c), beta [degree]: 90.000000 585s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 585s CELL_REF| Numerically orthorhombic: YES 585s CELL_REF| Periodicity XYZ 585s EWALD| not used 585s 585s CELL_TOP| Volume [angstrom^3]: 125000.000000 585s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 585s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 585s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 585s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 585s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 585s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 585s CELL_TOP| Numerically orthorhombic: YES 585s CELL_TOP| Periodicity XYZ 585s 585s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 585s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 585s FORCEFIELD| All missing parameters will not contribute to the potential energy! 585s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 585s 585s 585s 585s MOLECULE KIND INFORMATION 585s 585s 585s All atoms are their own molecule, skipping detailed information 585s 585s 585s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 585s 585s Atom Kind Name X Y Z q(eff) Mass 585s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 585s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 585s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 585s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 585s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 585s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 585s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 585s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 585s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 585s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 585s 585s SWARM| *************** 1 Master / Worker Communication *************** 585s GLBOPT| MD temperature [K] 97.017 585s GLBOPT| Starting MD at trajectory frame 1 585s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 585s GLBOPT| md ended after 105 steps. 585s GLBOPT| Ran fix_fragmentation times: 1 585s GLBOPT| Starting local optimisation at trajectory frame 106 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 5 cp_fm_diag_elpa_base 585s 4 cp_fm_diag_elpa 585s 3 geoopt_bfgs 585s 2 cp_geo_opt 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[28699,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-linearscaling/w3-filter.inp.out 585s MD_PAR| Molecular dynamics protocol (MD input parameters) 585s MD_PAR| Ensemble type NVE 585s MD_PAR| Number of time steps 2 585s MD_PAR| Time step [fs] 0.500000 585s MD_PAR| Temperature [K] 300.000000 585s MD_PAR| Temperature tolerance [K] 0.000000 585s MD_PAR| Print MD information every 1 step(s) 585s MD_PAR| File type Print frequency [steps] File names 585s MD_PAR| Coordinates 1 w3-filter-pos-1.xyz 585s MD_PAR| Velocities 1 w3-filter-vel-1.xyz 585s MD_PAR| Energies 1 w3-filter-1.ener 585s MD_PAR| Dump 20 w3-filter-1.restart 585s 585s ROT| Rotational analysis information 585s ROT| Principal axes and moments of inertia [a.u.] 585s ROT| 1 2 3 585s ROT| Eigenvalues 3.51162965758E+04 2.20151382199E+06 2.21180274717E+06 585s ROT| x -1.000000000000 -0.000000000000 0.000000000000 585s ROT| y -0.000000000000 -1.000000000000 0.000000000000 585s ROT| z -0.000000000000 0.000000000000 1.000000000000 585s ROT| Number of rotovibrational vectors 6 585s 585s DOF| Calculation of degrees of freedom 585s DOF| Number of atoms 9 585s DOF| Number of intramolecular constraints 0 585s DOF| Number of intermolecular constraints 0 585s DOF| Invariants (translations + rotations) 3 585s DOF| Degrees of freedom 24 585s 585s DOF| Restraints information 585s DOF| Number of intramolecular restraints 0 585s DOF| Number of intermolecular restraints 0 585s 585s MD_VEL| Velocities initialization 585s MD_VEL| Initial temperature [K] 300.000000 585s MD_VEL| COM velocity -0.0000000000 0.0000000000 -0.0000000000 585s 585s Number of electrons: 24 585s Number of occupied orbitals: 12 585s Number of molecular orbitals: 12 585s 585s Number of orbital functions: 69 585s Number of independent orbital functions: 69 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s ----------------------------------- OT --------------------------------------- 585s Minimizer : DIIS : direct inversion 585s in the iterative subspace 585s using 7 DIIS vectors 585s safer DIIS on 585s Preconditioner : FULL_ALL : diagonalization, state selective 585s Precond_solver : DEFAULT 585s stepsize : 0.15000000 energy_gap : 0.08000000 585s ortho_irac : CHOL irac_degree : 4 585s max_irac : 50 eps_irac : 0.10000E-09 585s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 585s on_the_fly_loc : F 585s ----------------------------------- OT --------------------------------------- 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 11 cp_fm_diag_elpa_base 585s 10 cp_fm_diag_elpa 585s 9 make_full_all 585s 8 make_preconditioner 585s 7 prepare_preconditioner 585s 6 init_scf_loop 585s 5 scf_env_do_scf 585s 4 qs_energies 585s 3 qs_forces 585s 2 qs_mol_dyn_low 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[59563,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out 585s ******************************************************************************* 585s 1 0.00000 -0.303677192980 585s 585s Energy components [Hartree] Total Energy :: -0.303677192980 585s Band Energy :: -0.122512877785 585s Kinetic Energy :: 1.009243604796 585s Potential Energy :: -1.312920797776 585s Virial (-V/T) :: 1.300895830835 585s Core Energy :: -0.399775863818 585s XC Energy :: -0.355111242836 585s Coulomb Energy :: 0.451209913674 585s Total Pseudopotential Energy :: -1.417411103706 585s Local Pseudopotential Energy :: -1.417411103706 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.083916350930 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.122513 -3.333745 585s 585s 585s Total Electron Density at R=0: 0.627062 585s 585s Guess for atomic kind: H_LINK 585s 585s Electronic structure 585s Total number of core electrons 0.00 585s Total number of valence electrons 1.00 585s Total number of electrons 1.00 585s Multiplicity not specified 585s S 1.00 585s 585s 585s ******************************************************************************* 585s Iteration Convergence Energy [au] 585s ******************************************************************************* 585s 1 0.00000 -0.303677192980 585s 585s Energy components [Hartree] Total Energy :: -0.303677192980 585s Band Energy :: -0.122512877785 585s Kinetic Energy :: 1.009243604796 585s Potential Energy :: -1.312920797776 585s Virial (-V/T) :: 1.300895830835 585s Core Energy :: -0.399775863818 585s XC Energy :: -0.355111242836 585s Coulomb Energy :: 0.451209913674 585s Total Pseudopotential Energy :: -1.417411103706 585s Local Pseudopotential Energy :: -1.417411103706 585s Nonlocal Pseudopotential Energy :: 0.000000000000 585s Confinement :: 0.083916350930 585s 585s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 585s 585s 1 0 1.000 -0.122513 -3.333745 585s 585s 585s Total Electron Density at R=0: 0.627062 585s Re-scaling the density matrix to get the right number of electrons 585s # Electrons Trace(P) Scaling factor 585s 26 26.000 1.000 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[43807,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/QS/regtest-elpa/H2O-6.inp.out 585s ******************************************************************************* 585s ** ** 585s ** ##### ## ## ** 585s ** ## ## ## ## ## ** 585s ** ## ## ## ###### ** 585s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 585s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 585s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 585s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 585s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 585s ** ## ## ** 585s ** ** 585s ** ... make the atoms dance ** 585s ** ** 585s ** Copyright (C) by CP2K developers group (2000-2025) ** 585s ** J. Chem. Phys. 152, 194103 (2020) ** 585s ** ** 585s ******************************************************************************* 585s 585s 585s TOTAL NUMBERS AND MAXIMUM NUMBERS 585s 585s Total number of - Atomic kinds: 2 585s - Atoms: 3 585s - Shell sets: 6 585s - Shells: 11 585s - Primitive Cartesian functions: 15 585s - Cartesian basis functions: 24 585s - Spherical basis functions: 23 585s 585s Maximum angular momentum of- Orbital basis functions: 2 585s - Local part of the GTH pseudopotential: 2 585s - Non-local part of the GTH pseudopotential: 0 585s 585s 585s SCF PARAMETERS Density guess: ATOMIC 585s -------------------------------------------------------- 585s max_scf: 50 585s max_scf_history: 0 585s max_diis: 4 585s -------------------------------------------------------- 585s eps_scf: 1.00E-04 585s eps_scf_history: 0.00E+00 585s eps_diis: 1.00E-01 585s eps_eigval: 1.00E-05 585s -------------------------------------------------------- 585s level_shift [a.u.]: 0.000000 585s added MOs 1 0 585s -------------------------------------------------------- 585s Mixing method: DIRECT_P_MIXING 585s -------------------------------------------------------- 585s No outer SCF 585s 585s Number of electrons: 8 585s Number of occupied orbitals: 4 585s Number of molecular orbitals: 5 585s 585s Number of orbital functions: 23 585s Number of independent orbital functions: 23 585s 585s Extrapolation method: initial_guess 585s 585s 585s SCF WAVEFUNCTION OPTIMIZATION 585s 585s Step Update method Time Convergence Total energy Change 585s ------------------------------------------------------------------------------ 585s 585s ******************************************************************************* 585s * ___ * 585s * / \ * 585s * [ABORT] * 585s * \___/ CPASSERT failed * 585s * | * 585s * O/| * 585s * /| | * 585s * / \ fm/cp_fm_elpa.F:477 * 585s ******************************************************************************* 585s 585s 585s ===== Routine Calling Stack ===== 585s 585s 9 cp_fm_diag_elpa_base 585s 8 cp_fm_diag_elpa 585s 7 eigensolver 585s 6 qs_scf_new_mos 585s 5 scf_env_do_scf_inner_loop 585s 4 scf_env_do_scf 585s 3 qs_energies 585s 2 qs_forces 585s 1 CP2K 585s -------------------------------------------------------------------------- 585s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 585s Proc: [[7773,0],0] 585s Errorcode: 1 585s 585s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 585s You may or may not see output from other processes, depending on 585s exactly when Open MPI kills them. 585s -------------------------------------------------------------------------- 585s EXIT CODE: 1 MEANING: RUNTIME FAIL 585s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 585s -------------------------------------------------------------------------- 585s regtesting location summary file: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/summary.txt 585s regtesting location error_summary file: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/error_summary 585s regtesting location memory_summary file: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13/memory_summary 585s regtesting location output dir: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//TEST-Linux-ppc64le-gfortran-psmp-2026-02-06_02-45-13 585s regtesting location last dir: /tmp/autopkgtest.7MGrI2/build.JpT/src/tools/regtesting/../..//LAST-Linux-ppc64le-gfortran-psmp 585s 585s --------------------------------- Timings -------------------------------- 585s 585s --------------------------------- Summary -------------------------------- 585s Number of FAILED tests 144 585s Number of WRONG tests 0 585s Number of CORRECT tests 260 585s Total number of tests 404 585s GREPME 144 0 260 0 404 X 585s 585s Summary: correct: 260 / 404; failed: 144; 7min 585s Status: FAILED 585s 585s -------------------------------------------------------------------------- 585s Regtest took 424.00 seconds. 585s -------------------------------------------------------------------------- 585s Fri Feb 6 02:52:16 UTC 2026 585s *************************** testing ended ******************************** 586s autopkgtest [02:52:18]: test testsuite.sh: -----------------------] 586s testsuite.sh FAIL non-zero exit status 144 586s autopkgtest [02:52:18]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 586s autopkgtest [02:52:18]: @@@@@@@@@@@@@@@@@@@@ summary 586s testsuite.sh FAIL non-zero exit status 144