4s autopkgtest [01:53:47]: starting date and time: 2026-02-06 01:53:47+0000 5s autopkgtest [01:53:49]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 5s autopkgtest [01:53:49]: host juju-7f2275-prod-proposed-migration-environment-15; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.xl5s65hq/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-arm64 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-15@sto01-arm64-38.secgroup --name adt-resolute-arm64-cp2k-20260206-015053-juju-7f2275-prod-proposed-migration-environment-15-64b62b63-150d-4a36-b35e-c5df98e209f3 --image adt/ubuntu-resolute-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-15 --net-id=net_prod-autopkgtest-workers-arm64 -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 21s Creating nova instance adt-resolute-arm64-cp2k-20260206-015053-juju-7f2275-prod-proposed-migration-environment-15-64b62b63-150d-4a36-b35e-c5df98e209f3 from image adt/ubuntu-resolute-arm64-server-20260205.img (UUID 88169191-3954-4b52-b471-25031b32a3a0)... 106s autopkgtest [01:55:30]: testbed dpkg architecture: arm64 107s autopkgtest [01:55:31]: testbed apt version: 3.1.14 107s autopkgtest [01:55:31]: @@@@@@@@@@@@@@@@@@@@ test bed setup 107s autopkgtest [01:55:31]: testbed release detected to be: None 108s autopkgtest [01:55:32]: updating testbed package index (apt update) 109s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 109s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 109s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 109s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 109s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [221 kB] 109s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1631 kB] 109s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [31.4 kB] 109s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [5260 B] 109s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 Packages [269 kB] 109s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main arm64 c-n-f Metadata [7344 B] 109s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 Packages [52.9 kB] 109s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted arm64 c-n-f Metadata [328 B] 109s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 Packages [1462 kB] 110s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 c-n-f Metadata [42.1 kB] 110s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 Packages [23.6 kB] 110s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse arm64 c-n-f Metadata [776 B] 113s Fetched 3872 kB in 2s (2412 kB/s) 114s Reading package lists... 115s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 115s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 115s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 115s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 116s Reading package lists... 116s Reading package lists... 116s Building dependency tree... 116s Reading state information... 116s Calculating upgrade... 117s The following packages will be upgraded: 117s libdrm-amdgpu1 libdrm-common libdrm2 mawk 117s 4 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 117s Need to get 203 kB of archives. 117s After this operation, 0 B of additional disk space will be used. 117s Get:1 http://ftpmaster.internal/ubuntu resolute/main arm64 mawk arm64 1.3.4.20260129-1 [128 kB] 117s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libdrm-common all 2.4.131-1 [9774 B] 117s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libdrm2 arm64 2.4.131-1 [42.6 kB] 117s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 libdrm-amdgpu1 arm64 2.4.131-1 [22.6 kB] 117s dpkg-preconfigure: unable to re-open stdin: No such file or directory 117s Fetched 203 kB in 0s (764 kB/s) 118s (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 ... 89360 files and directories currently installed.) 118s Preparing to unpack .../mawk_1.3.4.20260129-1_arm64.deb ... 118s Unpacking mawk (1.3.4.20260129-1) over (1.3.4.20250131-2) ... 118s Preparing to unpack .../libdrm-common_2.4.131-1_all.deb ... 118s Unpacking libdrm-common (2.4.131-1) over (2.4.129-1) ... 118s Preparing to unpack .../libdrm2_2.4.131-1_arm64.deb ... 118s Unpacking libdrm2:arm64 (2.4.131-1) over (2.4.129-1) ... 118s Preparing to unpack .../libdrm-amdgpu1_2.4.131-1_arm64.deb ... 118s Unpacking libdrm-amdgpu1:arm64 (2.4.131-1) over (2.4.129-1) ... 118s Setting up mawk (1.3.4.20260129-1) ... 118s Setting up libdrm-common (2.4.131-1) ... 118s Setting up libdrm2:arm64 (2.4.131-1) ... 118s Setting up libdrm-amdgpu1:arm64 (2.4.131-1) ... 118s Processing triggers for man-db (2.13.1-1) ... 119s Processing triggers for libc-bin (2.42-2ubuntu4) ... 119s autopkgtest [01:55:43]: upgrading testbed (apt dist-upgrade and autopurge) 119s Reading package lists... 119s Building dependency tree... 119s Reading state information... 119s Calculating upgrade... 120s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 120s Reading package lists... 120s Building dependency tree... 120s Reading state information... 120s Solving dependencies... 121s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 123s autopkgtest [01:55:47]: testbed running kernel: Linux 6.18.0-9-generic #9-Ubuntu SMP PREEMPT_DYNAMIC Mon Jan 12 16:41:39 UTC 2026 123s autopkgtest [01:55:47]: @@@@@@@@@@@@@@@@@@@@ apt-source cp2k 145s Get:1 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (dsc) [2387 B] 145s Get:2 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (tar) [87.3 MB] 145s Get:3 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (diff) [29.3 kB] 145s gpgv: Signature made Fri Apr 11 08:39:37 2025 UTC 145s gpgv: using RSA key 3AFA757FAC6EA11D2FF45DF088D24287A2D898B1 145s gpgv: Can't check signature: No public key 145s dpkg-source: warning: cannot verify inline signature for ./cp2k_2025.1-1.1.dsc: no acceptable signature found 148s autopkgtest [01:56:12]: testing package cp2k version 2025.1-1.1 152s autopkgtest [01:56:16]: build not needed 181s autopkgtest [01:56:45]: test testsuite.sh: preparing testbed 181s Reading package lists... 181s Building dependency tree... 181s Reading state information... 182s Solving dependencies... 182s The following NEW packages will be installed: 182s cp2k cp2k-data libamd-comgr3 libamdhip64-6 libblas3 libelpa19 182s libevent-pthreads-2.1-7t64 libfabric1 libfftw3-double3 libgfortran5 libgomp1 182s libhsa-runtime64-1 libhsakmt1 libhwloc-plugins libhwloc15 libibmad5 182s libibumad3 libint2-2t64 liblapack3 libopenmpi40 libpciaccess0 librdmacm1t64 182s libscalapack-openmpi2.2 libsymspg2 libucx0 libxc9 libxnvctrl0 182s mpi-default-bin ocl-icd-libopencl1 openmpi-bin openmpi-common 182s 0 upgraded, 31 newly installed, 0 to remove and 0 not upgraded. 182s Need to get 97.9 MB of archives. 182s After this operation, 519 MB of additional disk space will be used. 182s Get:1 http://ftpmaster.internal/ubuntu resolute/universe arm64 cp2k-data all 2025.1-1.1 [29.9 MB] 192s Get:2 http://ftpmaster.internal/ubuntu resolute/main arm64 libblas3 arm64 3.12.1-7ubuntu1 [181 kB] 192s Get:3 http://ftpmaster.internal/ubuntu resolute/main arm64 libgfortran5 arm64 15.2.0-12ubuntu1 [451 kB] 192s Get:4 http://ftpmaster.internal/ubuntu resolute/main arm64 liblapack3 arm64 3.12.1-7ubuntu1 [2299 kB] 193s Get:5 http://ftpmaster.internal/ubuntu resolute/main arm64 libevent-pthreads-2.1-7t64 arm64 2.1.12-stable-10build1 [8272 B] 193s Get:6 http://ftpmaster.internal/ubuntu resolute/main arm64 librdmacm1t64 arm64 61.0-2ubuntu1 [73.7 kB] 193s Get:7 http://ftpmaster.internal/ubuntu resolute/universe arm64 libfabric1 arm64 2.1.0-1.1build1 [614 kB] 193s Get:8 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhwloc15 arm64 2.12.2-1 [169 kB] 193s Get:9 http://ftpmaster.internal/ubuntu resolute/universe arm64 libamd-comgr3 arm64 7.1.0+dfsg-0ubuntu4 [14.8 MB] 198s Get:10 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhsakmt1 arm64 6.4.3+dfsg-3 [67.5 kB] 198s Get:11 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhsa-runtime64-1 arm64 6.4.3+dfsg-3 [366 kB] 198s Get:12 http://ftpmaster.internal/ubuntu resolute/universe arm64 libamdhip64-6 arm64 6.4.3-4 [10.4 MB] 200s Get:13 http://ftpmaster.internal/ubuntu resolute/main arm64 libgomp1 arm64 15.2.0-12ubuntu1 [147 kB] 200s Get:14 http://ftpmaster.internal/ubuntu resolute/main arm64 libibumad3 arm64 61.0-2ubuntu1 [32.6 kB] 200s Get:15 http://ftpmaster.internal/ubuntu resolute/main arm64 libibmad5 arm64 61.0-2ubuntu1 [44.2 kB] 200s Get:16 http://ftpmaster.internal/ubuntu resolute/universe arm64 libucx0 arm64 1.20.0+ds-4ubuntu1 [895 kB] 200s Get:17 http://ftpmaster.internal/ubuntu resolute/main arm64 libpciaccess0 arm64 0.18.1-1ubuntu2 [19.4 kB] 200s Get:18 http://ftpmaster.internal/ubuntu resolute/main arm64 libxnvctrl0 arm64 510.47.03-0ubuntu7 [13.1 kB] 200s Get:19 http://ftpmaster.internal/ubuntu resolute/main arm64 ocl-icd-libopencl1 arm64 2.3.4-1 [41.1 kB] 200s Get:20 http://ftpmaster.internal/ubuntu resolute/universe arm64 libhwloc-plugins arm64 2.12.2-1 [16.6 kB] 201s Get:21 http://ftpmaster.internal/ubuntu resolute/universe arm64 libopenmpi40 arm64 5.0.8-8ubuntu1 [3274 kB] 201s Get:22 http://ftpmaster.internal/ubuntu resolute/universe arm64 openmpi-common all 5.0.8-8ubuntu1 [108 kB] 201s Get:23 http://ftpmaster.internal/ubuntu resolute/universe arm64 openmpi-bin arm64 5.0.8-8ubuntu1 [209 kB] 201s Get:24 http://ftpmaster.internal/ubuntu resolute/universe arm64 mpi-default-bin arm64 1.20 [2660 B] 201s Get:25 http://ftpmaster.internal/ubuntu resolute/universe arm64 libscalapack-openmpi2.2 arm64 2.2.2-5 [1625 kB] 202s Get:26 http://ftpmaster.internal/ubuntu resolute-proposed/universe arm64 libelpa19 arm64 2022.11.001-4build1 [392 kB] 202s Get:27 http://ftpmaster.internal/ubuntu resolute/main arm64 libfftw3-double3 arm64 3.3.10-2fakesync1build2 [399 kB] 202s Get:28 http://ftpmaster.internal/ubuntu resolute/universe arm64 libint2-2t64 arm64 2.7.2-1.2 [5665 kB] 203s Get:29 http://ftpmaster.internal/ubuntu resolute/universe arm64 libsymspg2 arm64 2.7.0-1 [208 kB] 203s Get:30 http://ftpmaster.internal/ubuntu resolute/universe arm64 libxc9 arm64 5.2.3-3.1 [3880 kB] 203s Get:31 http://ftpmaster.internal/ubuntu resolute/universe arm64 cp2k arm64 2025.1-1.1 [21.6 MB] 207s Fetched 97.9 MB in 25s (3968 kB/s) 207s Selecting previously unselected package cp2k-data. 207s (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 ... 89360 files and directories currently installed.) 207s Preparing to unpack .../00-cp2k-data_2025.1-1.1_all.deb ... 207s Unpacking cp2k-data (2025.1-1.1) ... 208s Selecting previously unselected package libblas3:arm64. 208s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_arm64.deb ... 208s Unpacking libblas3:arm64 (3.12.1-7ubuntu1) ... 208s Selecting previously unselected package libgfortran5:arm64. 208s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_arm64.deb ... 208s Unpacking libgfortran5:arm64 (15.2.0-12ubuntu1) ... 208s Selecting previously unselected package liblapack3:arm64. 208s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_arm64.deb ... 208s Unpacking liblapack3:arm64 (3.12.1-7ubuntu1) ... 208s Selecting previously unselected package libevent-pthreads-2.1-7t64:arm64. 208s Preparing to unpack .../04-libevent-pthreads-2.1-7t64_2.1.12-stable-10build1_arm64.deb ... 208s Unpacking libevent-pthreads-2.1-7t64:arm64 (2.1.12-stable-10build1) ... 208s Selecting previously unselected package librdmacm1t64:arm64. 208s Preparing to unpack .../05-librdmacm1t64_61.0-2ubuntu1_arm64.deb ... 208s Unpacking librdmacm1t64:arm64 (61.0-2ubuntu1) ... 208s Selecting previously unselected package libfabric1:arm64. 208s Preparing to unpack .../06-libfabric1_2.1.0-1.1build1_arm64.deb ... 208s Unpacking libfabric1:arm64 (2.1.0-1.1build1) ... 208s Selecting previously unselected package libhwloc15:arm64. 208s Preparing to unpack .../07-libhwloc15_2.12.2-1_arm64.deb ... 208s Unpacking libhwloc15:arm64 (2.12.2-1) ... 208s Selecting previously unselected package libamd-comgr3:arm64. 208s Preparing to unpack .../08-libamd-comgr3_7.1.0+dfsg-0ubuntu4_arm64.deb ... 208s Unpacking libamd-comgr3:arm64 (7.1.0+dfsg-0ubuntu4) ... 209s Selecting previously unselected package libhsakmt1:arm64. 209s Preparing to unpack .../09-libhsakmt1_6.4.3+dfsg-3_arm64.deb ... 209s Unpacking libhsakmt1:arm64 (6.4.3+dfsg-3) ... 209s Selecting previously unselected package libhsa-runtime64-1:arm64. 209s Preparing to unpack .../10-libhsa-runtime64-1_6.4.3+dfsg-3_arm64.deb ... 209s Unpacking libhsa-runtime64-1:arm64 (6.4.3+dfsg-3) ... 209s Selecting previously unselected package libamdhip64-6:arm64. 209s Preparing to unpack .../11-libamdhip64-6_6.4.3-4_arm64.deb ... 209s Unpacking libamdhip64-6:arm64 (6.4.3-4) ... 209s Selecting previously unselected package libgomp1:arm64. 209s Preparing to unpack .../12-libgomp1_15.2.0-12ubuntu1_arm64.deb ... 209s Unpacking libgomp1:arm64 (15.2.0-12ubuntu1) ... 209s Selecting previously unselected package libibumad3:arm64. 209s Preparing to unpack .../13-libibumad3_61.0-2ubuntu1_arm64.deb ... 209s Unpacking libibumad3:arm64 (61.0-2ubuntu1) ... 209s Selecting previously unselected package libibmad5:arm64. 209s Preparing to unpack .../14-libibmad5_61.0-2ubuntu1_arm64.deb ... 209s Unpacking libibmad5:arm64 (61.0-2ubuntu1) ... 209s Selecting previously unselected package libucx0:arm64. 209s Preparing to unpack .../15-libucx0_1.20.0+ds-4ubuntu1_arm64.deb ... 209s Unpacking libucx0:arm64 (1.20.0+ds-4ubuntu1) ... 209s Selecting previously unselected package libpciaccess0:arm64. 209s Preparing to unpack .../16-libpciaccess0_0.18.1-1ubuntu2_arm64.deb ... 209s Unpacking libpciaccess0:arm64 (0.18.1-1ubuntu2) ... 209s Selecting previously unselected package libxnvctrl0:arm64. 209s Preparing to unpack .../17-libxnvctrl0_510.47.03-0ubuntu7_arm64.deb ... 209s Unpacking libxnvctrl0:arm64 (510.47.03-0ubuntu7) ... 209s Selecting previously unselected package ocl-icd-libopencl1:arm64. 209s Preparing to unpack .../18-ocl-icd-libopencl1_2.3.4-1_arm64.deb ... 209s Unpacking ocl-icd-libopencl1:arm64 (2.3.4-1) ... 209s Selecting previously unselected package libhwloc-plugins:arm64. 209s Preparing to unpack .../19-libhwloc-plugins_2.12.2-1_arm64.deb ... 209s Unpacking libhwloc-plugins:arm64 (2.12.2-1) ... 209s Selecting previously unselected package libopenmpi40:arm64. 209s Preparing to unpack .../20-libopenmpi40_5.0.8-8ubuntu1_arm64.deb ... 209s Unpacking libopenmpi40:arm64 (5.0.8-8ubuntu1) ... 209s Selecting previously unselected package openmpi-common. 209s Preparing to unpack .../21-openmpi-common_5.0.8-8ubuntu1_all.deb ... 209s Unpacking openmpi-common (5.0.8-8ubuntu1) ... 209s Selecting previously unselected package openmpi-bin. 210s Preparing to unpack .../22-openmpi-bin_5.0.8-8ubuntu1_arm64.deb ... 210s Unpacking openmpi-bin (5.0.8-8ubuntu1) ... 210s Selecting previously unselected package mpi-default-bin. 210s Preparing to unpack .../23-mpi-default-bin_1.20_arm64.deb ... 210s Unpacking mpi-default-bin (1.20) ... 210s Selecting previously unselected package libscalapack-openmpi2.2:arm64. 210s Preparing to unpack .../24-libscalapack-openmpi2.2_2.2.2-5_arm64.deb ... 210s Unpacking libscalapack-openmpi2.2:arm64 (2.2.2-5) ... 210s Selecting previously unselected package libelpa19. 210s Preparing to unpack .../25-libelpa19_2022.11.001-4build1_arm64.deb ... 210s Unpacking libelpa19 (2022.11.001-4build1) ... 210s Selecting previously unselected package libfftw3-double3:arm64. 210s Preparing to unpack .../26-libfftw3-double3_3.3.10-2fakesync1build2_arm64.deb ... 210s Unpacking libfftw3-double3:arm64 (3.3.10-2fakesync1build2) ... 210s Selecting previously unselected package libint2-2t64. 210s Preparing to unpack .../27-libint2-2t64_2.7.2-1.2_arm64.deb ... 210s Unpacking libint2-2t64 (2.7.2-1.2) ... 210s Selecting previously unselected package libsymspg2:arm64. 210s Preparing to unpack .../28-libsymspg2_2.7.0-1_arm64.deb ... 210s Unpacking libsymspg2:arm64 (2.7.0-1) ... 210s Selecting previously unselected package libxc9:arm64. 210s Preparing to unpack .../29-libxc9_5.2.3-3.1_arm64.deb ... 210s Unpacking libxc9:arm64 (5.2.3-3.1) ... 210s Selecting previously unselected package cp2k. 210s Preparing to unpack .../30-cp2k_2025.1-1.1_arm64.deb ... 210s Unpacking cp2k (2025.1-1.1) ... 210s Setting up libpciaccess0:arm64 (0.18.1-1ubuntu2) ... 210s Setting up libevent-pthreads-2.1-7t64:arm64 (2.1.12-stable-10build1) ... 210s Setting up libibumad3:arm64 (61.0-2ubuntu1) ... 210s Setting up libibmad5:arm64 (61.0-2ubuntu1) ... 210s Setting up libgomp1:arm64 (15.2.0-12ubuntu1) ... 210s Setting up libxnvctrl0:arm64 (510.47.03-0ubuntu7) ... 210s Setting up libsymspg2:arm64 (2.7.0-1) ... 210s Setting up libblas3:arm64 (3.12.1-7ubuntu1) ... 210s update-alternatives: using /usr/lib/aarch64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode 210s Setting up cp2k-data (2025.1-1.1) ... 210s Setting up libhwloc15:arm64 (2.12.2-1) ... 210s Setting up libfftw3-double3:arm64 (3.3.10-2fakesync1build2) ... 210s Setting up libgfortran5:arm64 (15.2.0-12ubuntu1) ... 210s Setting up ocl-icd-libopencl1:arm64 (2.3.4-1) ... 210s Setting up libamd-comgr3:arm64 (7.1.0+dfsg-0ubuntu4) ... 210s Setting up openmpi-common (5.0.8-8ubuntu1) ... 210s Setting up librdmacm1t64:arm64 (61.0-2ubuntu1) ... 210s Setting up libint2-2t64 (2.7.2-1.2) ... 210s Setting up libhsakmt1:arm64 (6.4.3+dfsg-3) ... 210s Setting up libxc9:arm64 (5.2.3-3.1) ... 210s Setting up libfabric1:arm64 (2.1.0-1.1build1) ... 210s Setting up liblapack3:arm64 (3.12.1-7ubuntu1) ... 210s update-alternatives: using /usr/lib/aarch64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/aarch64-linux-gnu/liblapack.so.3 (liblapack.so.3-aarch64-linux-gnu) in auto mode 210s Setting up libhwloc-plugins:arm64 (2.12.2-1) ... 210s Setting up libhsa-runtime64-1:arm64 (6.4.3+dfsg-3) ... 210s Setting up libamdhip64-6:arm64 (6.4.3-4) ... 210s Setting up libucx0:arm64 (1.20.0+ds-4ubuntu1) ... 210s Setting up libopenmpi40:arm64 (5.0.8-8ubuntu1) ... 210s Setting up openmpi-bin (5.0.8-8ubuntu1) ... 210s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 210s 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 210s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 210s Setting up mpi-default-bin (1.20) ... 210s Setting up libscalapack-openmpi2.2:arm64 (2.2.2-5) ... 210s Setting up libelpa19 (2022.11.001-4build1) ... 210s Setting up cp2k (2025.1-1.1) ... 210s Processing triggers for man-db (2.13.1-1) ... 211s Processing triggers for libc-bin (2.42-2ubuntu4) ... 212s autopkgtest [01:57:16]: test testsuite.sh: [----------------------- 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 212s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 213s dh /usr/share/mpi-default-dev/debian_defaults 213s debian/rules:74: update target 'override_dh_auto_test' due to: target does not exist 213s chmod +x tools/regtesting/do_regtest 213s (cd tools/regtesting; ARCH=Linux-`uname -m`-gfortran ./do_regtest \ 213s -config ../../debian/regtest.config \ 213s -restrictdir ATOM/regtest-2 \ 213s -restrictdir DFTB/regtest-nonscc \ 213s -restrictdir FARMING/regtest-1 \ 213s -restrictdir FE/regtest-2 \ 213s -restrictdir Fist/regtest-11 \ 213s -restrictdir LIBTEST \ 213s -restrictdir MC/regtest \ 213s -restrictdir NEB/regtest-1 \ 213s -restrictdir optimize_input/regtest-1 \ 213s -restrictdir QMMM/QS/regtest-2-erf \ 213s -restrictdir QMMM/QS/regtest-4 \ 213s -restrictdir QMMM/QS/regtest-gapw \ 213s -restrictdir QMMM/QS/regtest-lrigpw \ 213s -restrictdir QMMM/SE/regtest_2 \ 213s -restrictdir QMMM/DFTB/regtest \ 213s -restrictdir QS/regtest-all-electron \ 213s -restrictdir QS/regtest-almo-eda \ 213s -restrictdir QS/regtest-cdft-3-1 \ 213s -restrictdir QS/regtest-dm-ls-scf-4 \ 213s -restrictdir QS/regtest-double-hybrid-2 \ 213s -restrictdir QS/regtest-elpa \ 213s -restrictdir QS/regtest-fftw \ 213s -restrictdir QS/regtest-gapw-2 \ 213s -restrictdir QS/regtest-gpw-2-1 \ 213s -restrictdir QS/regtest-hfx-periodic \ 213s -restrictdir QS/regtest-hfx-stress \ 213s -restrictdir QS/regtest-hirshfeld \ 213s -restrictdir QS/regtest-hybrid-1 \ 213s -restrictdir QS/regtest-libxc \ 213s -restrictdir QS/regtest-linearscaling \ 213s -restrictdir QS/regtest-lvlshift \ 213s -restrictdir QS/regtest-md-lgvregion \ 213s -restrictdir QS/regtest-mp2-1 \ 213s -restrictdir QS/regtest-mp2-grad \ 213s -restrictdir QS/regtest-optbas \ 213s -restrictdir QS/regtest-ot-refine-3 \ 213s -restrictdir QS/regtest-pao-3 \ 213s -restrictdir QS/regtest-polar \ 213s -restrictdir QS/regtest-properties/resp \ 213s -restrictdir QS/regtest-ps-implicit-2-3 \ 213s -restrictdir QS/regtest-ri-mp2 \ 213s -restrictdir QS/regtest-ri-rpa \ 213s -restrictdir QS/regtest-sccs-2 \ 213s -restrictdir QS/regtest-tddfpt \ 213s -restrictdir QS/regtest-tddfpt-force-2 \ 213s -restrictdir QS/regtest-tddfpt-lri \ 213s -restrictdir SCPTB/regtest-1 \ 213s -restrictdir SE/regtest-3-1 \ 213s -restrictdir SWARM/regtest-glbopt-1) 213s make: pkg-config: No such file or directory 213s make: dh: No such file or directory 213s make: pkg-config: No such file or directory 213s *************************** testing started ****************************** 213s started on Fri Feb 6 01:57:17 UTC 2026 213s configuration: Linux-aarch64-gfortran-psmp 213s regtesting location summary file: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/summary.txt 213s regtesting location error_summary file: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/error_summary 213s regtesting location memory_summary file: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/memory_summary 213s regtesting location output dir: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17 213s regtesting location last dir: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//LAST-Linux-aarch64-gfortran-psmp 213s ---------------------------- Settings ------------------------------------ 213s maxtasks = 2 213s numprocs = 1 213s OMP_NUM_THREADS = 2 213s OMP_STACKSIZE = (default) 213s KMP_STACKSIZE = (not set) 213s cp2k_run_prefix = 213s cp2k_run_postfix = 213s cp2k_prefix = /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..///exe/Linux-aarch64-gfortran/cp2k.psmp 213s cp2k_postfix = 213s cp2k_version = psmp 213s dir_triplet = Linux-aarch64-gfortran 213s job_max_time = 400 213s leakcheck = NO 213s doretest = no 213s nobuild = nobuild 213s quick = quick 213s shard = 1 / 1 213s skiptest = noskiptest 213s do_unit_test = yes 213s farming = no 213s maxbuildtasks = 2 213s mem_limit = unlimited 213s restrict_dirs = ATOM/regtest-2 213s restrict_dirs = DFTB/regtest-nonscc 213s restrict_dirs = FARMING/regtest-1 213s restrict_dirs = FE/regtest-2 213s restrict_dirs = Fist/regtest-11 213s restrict_dirs = LIBTEST 213s restrict_dirs = MC/regtest 213s restrict_dirs = NEB/regtest-1 213s restrict_dirs = optimize_input/regtest-1 213s restrict_dirs = QMMM/QS/regtest-2-erf 213s restrict_dirs = QMMM/QS/regtest-4 213s restrict_dirs = QMMM/QS/regtest-gapw 213s restrict_dirs = QMMM/QS/regtest-lrigpw 213s restrict_dirs = QMMM/SE/regtest_2 213s restrict_dirs = QMMM/DFTB/regtest 213s restrict_dirs = QS/regtest-all-electron 213s restrict_dirs = QS/regtest-almo-eda 213s restrict_dirs = QS/regtest-cdft-3-1 213s restrict_dirs = QS/regtest-dm-ls-scf-4 213s restrict_dirs = QS/regtest-double-hybrid-2 213s restrict_dirs = QS/regtest-elpa 213s restrict_dirs = QS/regtest-fftw 213s restrict_dirs = QS/regtest-gapw-2 213s restrict_dirs = QS/regtest-gpw-2-1 213s restrict_dirs = QS/regtest-hfx-periodic 213s restrict_dirs = QS/regtest-hfx-stress 213s restrict_dirs = QS/regtest-hirshfeld 213s restrict_dirs = QS/regtest-hybrid-1 213s restrict_dirs = QS/regtest-libxc 213s restrict_dirs = QS/regtest-linearscaling 213s restrict_dirs = QS/regtest-lvlshift 213s restrict_dirs = QS/regtest-md-lgvregion 213s restrict_dirs = QS/regtest-mp2-1 213s restrict_dirs = QS/regtest-mp2-grad 213s restrict_dirs = QS/regtest-optbas 213s restrict_dirs = QS/regtest-ot-refine-3 213s restrict_dirs = QS/regtest-pao-3 213s restrict_dirs = QS/regtest-polar 213s restrict_dirs = QS/regtest-properties/resp 213s restrict_dirs = QS/regtest-ps-implicit-2-3 213s restrict_dirs = QS/regtest-ri-mp2 213s restrict_dirs = QS/regtest-ri-rpa 213s restrict_dirs = QS/regtest-sccs-2 213s restrict_dirs = QS/regtest-tddfpt 213s restrict_dirs = QS/regtest-tddfpt-force-2 213s restrict_dirs = QS/regtest-tddfpt-lri 213s restrict_dirs = SCPTB/regtest-1 213s restrict_dirs = SE/regtest-3-1 213s restrict_dirs = SWARM/regtest-glbopt-1 213s --------------------------- GIT ------------------------------------------ 213s CommitSHA: 213s --------------------------- Resource limits ------------------------------ 213s RESOURCE DESCRIPTION SOFT HARD UNITS 213s AS address space limit unlimited unlimited bytes 213s CORE max core file size 0 unlimited bytes 213s CPU CPU time unlimited unlimited seconds 213s DATA max data size unlimited unlimited bytes 213s FSIZE max file size unlimited unlimited bytes 213s LOCKS max number of file locks held unlimited unlimited locks 213s MEMLOCK max locked-in-memory address space 8388608 8388608 bytes 213s MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes 213s NICE max nice prio allowed to raise 0 0 213s NOFILE max number of open files 1024 524288 files 213s NPROC max number of processes 15683 15683 processes 213s RSS max resident set size unlimited unlimited bytes 213s RTPRIO max real-time priority 0 0 213s RTTIME timeout for real-time tasks unlimited unlimited microsecs 213s SIGPENDING max number of pending signals 15683 15683 signals 213s STACK max stack size 8388608 unlimited bytes 213s --------------------------- SELinux -------------------------------------- 213s No SELinux installation found 213s --------------------------- Preparations --------------------------------- 213s Quick testing, no realclean 213s No build, continue regression testing 213s ------------------------ regtesting cp2k --------------------------------- 214s ------------------------- dynamic libraries linked ----------------------- 214s ldd /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..///exe/Linux-aarch64-gfortran/cp2k.psmp : 214s linux-vdso.so.1 (0x0000fedb24d1d000) 214s liblapack.so.3 => /usr/lib/aarch64-linux-gnu/liblapack.so.3 (0x0000fedb21a40000) 214s libblas.so.3 => /usr/lib/aarch64-linux-gnu/libblas.so.3 (0x0000fedb219a0000) 214s libfftw3.so.3 => /usr/lib/aarch64-linux-gnu/libfftw3.so.3 (0x0000fedb218c0000) 214s libfftw3_threads.so.3 => /usr/lib/aarch64-linux-gnu/libfftw3_threads.so.3 (0x0000fedb21890000) 214s libint2.so.2 => /usr/lib/aarch64-linux-gnu/libint2.so.2 (0x0000fedb20070000) 214s libxc.so.9 => /usr/lib/aarch64-linux-gnu/libxc.so.9 (0x0000fedb1f900000) 214s libxcf03.so.9 => /usr/lib/aarch64-linux-gnu/libxcf03.so.9 (0x0000fedb1f8d0000) 214s libsymspg.so.2 => /usr/lib/aarch64-linux-gnu/libsymspg.so.2 (0x0000fedb1f6f0000) 214s libmpi_mpifh.so.40 => /usr/lib/aarch64-linux-gnu/libmpi_mpifh.so.40 (0x0000fedb1f650000) 214s libscalapack-openmpi.so.2.2 => /usr/lib/aarch64-linux-gnu/libscalapack-openmpi.so.2.2 (0x0000fedb1f1a0000) 214s libelpa.so.19 => /usr/lib/aarch64-linux-gnu/libelpa.so.19 (0x0000fedb1f070000) 214s libgfortran.so.5 => /usr/lib/aarch64-linux-gnu/libgfortran.so.5 (0x0000fedb1ee80000) 214s libm.so.6 => /usr/lib/aarch64-linux-gnu/libm.so.6 (0x0000fedb1edc0000) 214s libmvec.so.1 => /usr/lib/aarch64-linux-gnu/libmvec.so.1 (0x0000fedb1ed60000) 214s libgomp.so.1 => /usr/lib/aarch64-linux-gnu/libgomp.so.1 (0x0000fedb1ece0000) 214s libgcc_s.so.1 => /usr/lib/aarch64-linux-gnu/libgcc_s.so.1 (0x0000fedb1eca0000) 214s libc.so.6 => /usr/lib/aarch64-linux-gnu/libc.so.6 (0x0000fedb1ead0000) 214s /lib/ld-linux-aarch64.so.1 (0x0000fedb24cd0000) 214s libstdc++.so.6 => /usr/lib/aarch64-linux-gnu/libstdc++.so.6 (0x0000fedb1e830000) 214s libmpi.so.40 => /usr/lib/aarch64-linux-gnu/libmpi.so.40 (0x0000fedb1e450000) 214s libopen-pal.so.80 => /usr/lib/aarch64-linux-gnu/libopen-pal.so.80 (0x0000fedb1e310000) 214s libfabric.so.1 => /usr/lib/aarch64-linux-gnu/libfabric.so.1 (0x0000fedb1e180000) 214s libucp.so.0 => /usr/lib/aarch64-linux-gnu/libucp.so.0 (0x0000fedb1dff0000) 214s libucs.so.0 => /usr/lib/aarch64-linux-gnu/libucs.so.0 (0x0000fedb1df60000) 214s libevent_core-2.1.so.7 => /usr/lib/aarch64-linux-gnu/libevent_core-2.1.so.7 (0x0000fedb1df00000) 214s libevent_pthreads-2.1.so.7 => /usr/lib/aarch64-linux-gnu/libevent_pthreads-2.1.so.7 (0x0000fedb1ded0000) 214s libhwloc.so.15 => /usr/lib/aarch64-linux-gnu/libhwloc.so.15 (0x0000fedb1de50000) 214s libpmix.so.2 => /usr/lib/aarch64-linux-gnu/libpmix.so.2 (0x0000fedb1dbc0000) 214s libucm.so.0 => /usr/lib/aarch64-linux-gnu/libucm.so.0 (0x0000fedb1db80000) 214s libuct.so.0 => /usr/lib/aarch64-linux-gnu/libuct.so.0 (0x0000fedb1db10000) 214s libnl-3.so.200 => /usr/lib/aarch64-linux-gnu/libnl-3.so.200 (0x0000fedb1dac0000) 214s librdmacm.so.1 => /usr/lib/aarch64-linux-gnu/librdmacm.so.1 (0x0000fedb1da80000) 214s libefa.so.1 => /usr/lib/aarch64-linux-gnu/libefa.so.1 (0x0000fedb1da50000) 214s libibverbs.so.1 => /usr/lib/aarch64-linux-gnu/libibverbs.so.1 (0x0000fedb1da10000) 214s libudev.so.1 => /usr/lib/aarch64-linux-gnu/libudev.so.1 (0x0000fedb1d9b0000) 214s libnl-route-3.so.200 => /usr/lib/aarch64-linux-gnu/libnl-route-3.so.200 (0x0000fedb1d900000) 214s -------------------------------------------------------------------------- 214s Copying tests into working directory ... done! 214s CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel scalapack spglib 214s Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 214s Skipping QS/regtest-cusolver : missing required feature : cusolvermp 214s Skipping QS/regtest-dlaf : missing required feature : dlaf 214s Skipping QS/regtest-dlaf-2 : missing required feature : dlaf 214s Skipping xTB/regtest-gfn0 : missing required feature : libdftd4 214s Skipping xTB/regtest-gfn0-m1 : missing required feature : libdftd4 214s Skipping xTB/regtest-gfn0-m2 : missing required feature : libdftd4 214s Skipping xTB/regtest-gfn0-m3 : missing required feature : libdftd4 214s Skipping xTB/regtest-gfn0-m4 : missing required feature : libdftd4 214s Skipping QS/regtest-ec : missing required feature : libvori 214s Skipping QS/regtest-gpw-1 : missing required feature : libvori 214s Skipping SIRIUS/regtest-1 : missing required feature : sirius 215s Skipping QS/regtest-mp2-grad-1 : missing required feature : libvori 215s Skipping QS/regtest-gapw : missing required feature : libvori 215s Skipping QS/regtest-pao-5 : missing required feature : libtorch 215s Skipping QS/regtest-mp2-block : missing required feature : mpiranks%2==0 215s Skipping Fist/regtest-nequip : missing required feature : libtorch 215s Skipping QS/regtest-ecp-2 : missing required feature : libgrpp 216s Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks%2==0 216s Skipping QS/regtest-pexsi : missing required feature : pexsi 216s Skipping QS/regtest-cdft-3 : missing required feature : mpiranks%2==0 216s Skipping Fist/regtest-allegro : missing required feature : libtorch 216s Skipping QS/regtest-dft-vdw-corr-4 : missing required feature : libdftd4 216s Skipping QS/regtest-ecp : missing required feature : libgrpp 216s Skipping QS/regtest-as-3 : missing required feature : mpiranks%2==0 216s Skipping QS/regtest-smeagol-2 : missing required feature : libsmeagol 216s Skipping LIBTEST/libbqb : missing required feature : libbqb 216s Skipping TMC/regtest : missing required feature : mpiranks>1 216s Skipping LIBTEST/libvori : missing required feature : libvori 216s Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 217s Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 217s Skipping Fist/regtest-deepmd : missing required feature : deepmd 217s Skipping Fist/regtest-plumed2 : missing required feature : plumed2 217s Skipping Fist/regtest-quip : missing required feature : quip 217s Skipping QS/regtest-eht-guess : missing required feature : libdftd4 217s Skipping QS/regtest-trexio : missing required feature : trexio 217s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt-force-2 (1 of 47) 235s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt-force-2 235s h2o_f11.inp -17.23440655157912 RUNTIME FAIL 235s h2o_f12.inp -17.24573437816504 RUNTIME FAIL 235s h2o_f13.inp -17.23452935546844 RUNTIME FAIL 235s h2o_f14.inp -17.23440655155851 RUNTIME FAIL 235s h2o_f15.inp -17.23102902574080 RUNTIME FAIL 235s h2o_f16.inp -17.23102902574079 RUNTIME FAIL 235s h2o_f17.inp -17.23102902574075 RUNTIME FAIL 235s h2o_f18.inp RUNTIME FAIL 235s h2o_f19.inp -17.23102902573190 RUNTIME FAIL 235s h2o_f20.inp -17.23232840030507 RUNTIME FAIL 235s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt-force-2 (1 of 47) done in 19.00 sec 235s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/LIBTEST (2 of 47) 265s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/LIBTEST 265s test_01.inp - OK ( 2.17 sec) 265s test_02.inp - OK ( 0.67 sec) 265s test_pw.inp - OK ( 0.09 sec) 265s test_pw_02.inp - OK ( 0.00 sec) 265s test_pw_03.inp - OK ( 0.00 sec) 265s test_pw_04.inp - OK ( 0.35 sec) 265s test_pw_05.inp - OK ( 0.01 sec) 265s test_cp_fm_gemm_01.inp - OK ( 0.63 sec) 265s test_cp_fm_gemm_02.inp - OK ( 0.54 sec) 265s eig.inp - OK ( 0.01 sec) 265s dbcsr_mm_blas.inp - OK ( 0.04 sec) 265s dbcsr_multistack.inp - OK ( 0.09 sec) 265s dbcsr_types.inp - OK ( 0.08 sec) 265s dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.55 sec) 265s dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.53 sec) 265s dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.51 sec) 265s dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.49 sec) 265s dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.48 sec) 265s dbcsr_blocks_06.inp 165599.60719889530 OK ( 0.01 sec) 265s dbcsr_types_01.inp 215164151.09111804 OK ( 0.08 sec) 265s dbcsr_types_02.inp 215164151.09111804 OK ( 0.09 sec) 265s dbcsr_types_03.inp 215164151.09111804 OK ( 0.09 sec) 265s dbcsr_types_04.inp 215164151.09111804 OK ( 0.08 sec) 265s dbcsr_types_05.inp 215164151.09111804 OK ( 0.07 sec) 265s dbcsr_io_1.inp - OK ( 0.03 sec) 265s dbcsr_order_N.inp 1910924.8949438259 OK ( 1.77 sec) 265s dbm_blocks_01.inp 20978908949.261597 OK ( 0.51 sec) 265s dbm_blocks_02.inp 21229174127.238667 OK ( 0.48 sec) 265s dbm_blocks_03.inp 21561533688.640690 OK ( 0.46 sec) 265s dbm_blocks_04.inp 21304439095.777515 OK ( 0.46 sec) 265s dbm_blocks_05.inp 21455488291.450775 OK ( 0.49 sec) 265s dbm_blocks_06.inp 165599.60719889478 OK ( 0.01 sec) 265s dbm_order_N.inp 1910924.8949438115 OK ( 0.56 sec) 265s test_eri_mme_accuracy.inp - OK ( 0.61 sec) 265s test_eri_mme_accuracy_longrange.inp - OK ( 0.62 sec) 265s test_eri_mme_accuracy_yukawa.inp - OK ( 0.61 sec) 265s test_eri_mme_performance.inp - OK ( 1.02 sec) 265s test_minimax.inp - OK ( 0.18 sec) 265s test_shg_integrals_01.inp - OK ( 1.06 sec) 265s test_shg_integrals_02.inp - OK ( 0.42 sec) 265s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/LIBTEST (2 of 47) done in 31.00 sec 265s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-libxc (3 of 47) 281s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-libxc 281s H2O-hybrid-b3lyp_libxc_uks.inp RUNTIME FAIL 281s H2O_pbe_libxc_tddfpt-s.inp RUNTIME FAIL 281s H2O_lda_libxc_tddfpt-s.inp RUNTIME FAIL 281s H2O_pbe_libxc_tddfpt-t_uks.inp RUNTIME FAIL 281s H2O-hybrid-b3lyp_libxc.inp RUNTIME FAIL 281s H2O-hybrid-wb97mv-libxc.inp RUNTIME FAIL 281s H2O-hybrid-cam-lda0.inp RUNTIME FAIL 281s H2O_lda_libxc_tddfpt-t_uks.inp RUNTIME FAIL 281s H2O-tpssx_libxc.inp RUNTIME FAIL 281s diamond_br89_libxc_uks.inp RUNTIME FAIL 281s diamond_br89_libxc.inp RUNTIME FAIL 281s H2O-tpss_lsd.inp RUNTIME FAIL 281s H2O-hybrid-wb97x2lp-libxc.inp RUNTIME FAIL 281s H2O-hybrid-wb97x2tqz-libxc.inp RUNTIME FAIL 281s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-libxc (3 of 47) done in 17.00 sec 281s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hfx-periodic (4 of 47) 298s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hfx-periodic 298s H2O-trunc-2.inp RUNTIME FAIL 298s H2O-trunc-auto.inp RUNTIME FAIL 298s H2O-coul-0.inp RUNTIME FAIL 298s H2O-trunc-auto-md.inp -0.752385976693E+02 OK ( 2.34 sec) 298s CH3-trunc-auto.inp -39.13005530524276 OK ( 1.66 sec) 298s CH3-trunc-1.inp RUNTIME FAIL 298s CH3-trunc-auto-md.inp -0.387264301983E+02 OK ( 3.79 sec) 298s CH3-coul-0.inp RUNTIME FAIL 298s h2o-respa.inp RUNTIME FAIL 298s h2o-respa_restart.inp RUNTIME FAIL 298s H2O-id-auto.inp RUNTIME FAIL 298s graphene_periodic_XY.inp RUNTIME FAIL 298s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hfx-periodic (4 of 47) done in 18.00 sec 298s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/ATOM/regtest-2 (5 of 47) 319s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/ATOM/regtest-2 319s H.inp -0.499999999830 OK ( 0.10 sec) 319s He_1.inp -1.399307796698 OK ( 0.01 sec) 319s He_2.inp -1.336212351224 OK ( 0.01 sec) 319s He_3.inp -1.416270865184 OK ( 0.02 sec) 319s He_5.inp -1.408879880907 OK ( 0.02 sec) 319s F_1.inp -24.171954774816 OK ( 0.04 sec) 319s F_2.inp -24.171954774816 OK ( 0.04 sec) 319s F_3.inp -24.171954774816 OK ( 0.04 sec) 319s F_4.inp -23.517790822114 OK ( 0.04 sec) 319s F_5.inp -23.437623684262 OK ( 0.03 sec) 319s U.inp -25598.253318868767 OK ( 1.90 sec) 319s Ru.inp -15.9518066199 OK ( 1.17 sec) 319s Ru_basis.inp -15.951806619855 OK ( 0.03 sec) 319s Ru_conf.inp -15.9897774741 OK ( 1.95 sec) 319s atom_1.inp -0.462506882641 OK ( 0.02 sec) 319s atom_2.inp -0.356859139125 OK ( 0.02 sec) 319s atom_3.inp -0.462506882641 OK ( 0.02 sec) 319s atom_4.inp -0.146531730136 OK ( 0.02 sec) 319s atom_5.inp -0.462506882641 OK ( 0.02 sec) 319s atom_c1.inp -0.460470116001 OK ( 0.02 sec) 319s atom_c2.inp -0.348633649362 OK ( 0.01 sec) 319s atom_c3.inp -0.460470116001 OK ( 0.01 sec) 319s atom_c4.inp -0.038182392054 OK ( 0.01 sec) 319s atom_c5.inp -0.460470116001 OK ( 0.01 sec) 319s slater_0.inp -2.847630187388 OK ( 0.01 sec) 319s slater_1.inp -526.292493965898 OK ( 0.01 sec) 319s slater_2.inp -24.243036046111 OK ( 0.12 sec) 319s slater_3.inp -2.838751324071 OK ( 0.01 sec) 319s slater_4.inp 8.063992740899 OK ( 0.02 sec) 319s slater_5.inp 109583.1142108135 OK ( 0.03 sec) 319s slater_6.inp 3762956.0619032099 OK ( 0.06 sec) 319s slater_7.inp -2.8616551305 OK ( 0.39 sec) 319s slater_8.inp -0.1875976021 OK ( 0.03 sec) 319s slater_9.inp -525.7615443522 OK ( 0.07 sec) 319s slater_10.inp -2.841058209720 OK ( 0.01 sec) 319s Hg.inp -19601.624766751105 OK ( 1.08 sec) 319s C.inp -37.799871796427 OK ( 0.10 sec) 319s C_ADMM.inp -37.758721798836 OK ( 0.12 sec) 319s C_tpss.inp -37.801438870459 OK ( 0.13 sec) 319s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/ATOM/regtest-2 (5 of 47) done in 22.00 sec 319s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ri-rpa (6 of 47) 328s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ri-rpa 328s RI_RPA_H2O.inp RUNTIME FAIL 328s RI_RPA_H2O_overlap_metric.inp RUNTIME FAIL 328s RI_RPA_CH3.inp RUNTIME FAIL 328s RI_RPA_H2O_SYRK.inp RUNTIME FAIL 328s RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 1.62 sec) 328s RI_RPA_H2O_minimax.inp RUNTIME FAIL 328s RI_RPA_H2O_PBE0.inp RUNTIME FAIL 328s RI_RPA_H2O_PBE0_ADMM1.inp RUNTIME FAIL 328s RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL 328s RI_RPA_H2O_svd.inp RUNTIME FAIL 328s RI_RPA_H2O_overlap_metric_svd.inp RUNTIME FAIL 328s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ri-rpa (6 of 47) done in 10.00 sec 328s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/MC/regtest (7 of 47) 349s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/MC/regtest 349s MC_QS.inp RUNTIME FAIL 349s MC_QS_restart.inp RUNTIME FAIL 349s GEMC_NpT_box1.inp 0.49826574 OK ( 0.69 sec) 349s GEMC_NVT_box1.inp 0.49803069 OK ( 0.64 sec) 349s GEMC_swap_box1.inp 0.55872200 OK ( 1.78 sec) 349s canonical.inp 0.55333815 OK ( 0.09 sec) 349s canonical_bias.inp 0.38566238 OK ( 0.27 sec) 349s virial.inp -.723498E+03 OK ( 0.33 sec) 349s hmc.inp -2.49775342 OK ( 12.42 sec) 349s MC_QS_cluster.inp RUNTIME FAIL 349s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/MC/regtest (7 of 47) done in 22.00 sec 349s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-lvlshift (8 of 47) 355s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-lvlshift 355s c2h2-gpw-inverse.inp RUNTIME FAIL 355s c2h2-gpw-inverse.inp RUNTIME FAIL 355s c2h2-gpw-off.inp RUNTIME FAIL 355s c2h2-gpw-off.inp RUNTIME FAIL 355s c2h2-gpw-reduce.inp RUNTIME FAIL 355s c2h2-gpw-reduce.inp RUNTIME FAIL 355s c2h2-gpw-restore.inp RUNTIME FAIL 355s c2h2-gpw-restore.inp RUNTIME FAIL 355s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-lvlshift (8 of 47) done in 7.00 sec 355s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/DFTB/regtest-nonscc (9 of 47) 367s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/DFTB/regtest-nonscc 367s ch2o-1.inp -5.82072731467941 OK ( 0.03 sec) 367s ch2o-2.inp -5.82159061359820 OK ( 0.06 sec) 367s ch2o-3.inp -5.81373413468793 OK ( 0.06 sec) 367s ch2o-r.inp -5.81373413468793 OK ( 0.05 sec) 367s h2-1.inp -0.70875565358819 OK ( 0.01 sec) 367s h2-2.inp -0.70875565358819 OK ( 0.01 sec) 367s h2-3.inp -0.70875565358819 OK ( 0.02 sec) 367s h2-4.inp -0.71042952969308 OK ( 0.05 sec) 367s h2o-32_1.inp RUNTIME FAIL 367s h2o-32_2.inp RUNTIME FAIL 367s h2o-32_3.inp RUNTIME FAIL 367s h2o-32_4.inp RUNTIME FAIL 367s MoS.inp -2.99616182900092 OK ( 0.17 sec) 367s n2.inp -4.86560729574766 OK ( 0.03 sec) 367s s2.inp -4.83731808711857 OK ( 0.05 sec) 367s ch2o_atprop.inp -5.81281420275335 OK ( 0.04 sec) 367s MoS_atprop.inp -2.99616182900092 OK ( 0.17 sec) 367s h2o-32_atprop.inp RUNTIME FAIL 367s co2_1.inp -8.55586246566686 OK ( 0.02 sec) 367s co2_2.inp -8.55586246566686 OK ( 0.02 sec) 367s co2_3.inp -8.55586246566686 OK ( 0.02 sec) 367s si_kp1.inp -10.06358203475393 OK ( 0.32 sec) 367s si_kp2.inp - OK ( 3.06 sec) 367s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/DFTB/regtest-nonscc (9 of 47) done in 13.00 sec 367s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt (10 of 47) 388s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt 388s H2O_tddfpt-s-1.inp RUNTIME FAIL 388s H2O_tddfpt-t-1.inp RUNTIME FAIL 388s NO_tddfpt-s-1.inp 0.319837E+00 OK ( 3.29 sec) 388s NO_tddfpt-t-1.inp 0.324319E+00 OK ( 3.20 sec) 388s H2O_tddfpt-s-2.inp RUNTIME FAIL 388s H2O_tddfpt-t-2.inp RUNTIME FAIL 388s NO_tddfpt-t-2.inp 0.340342E+00 OK ( 3.47 sec) 388s H2O_tddfpt-s-3.inp RUNTIME FAIL 388s H2O_tddfpt-t-3.inp RUNTIME FAIL 388s NO_tddfpt-s-3.inp 0.326331E+00 OK ( 2.19 sec) 388s NO_tddfpt-t-3.inp 0.340342E+00 OK ( 3.55 sec) 388s H2O_tddfpt_NTO.inp RUNTIME FAIL 388s H2O_tddfpt_NTO_slist.inp RUNTIME FAIL 388s H2O_tddfpt_NTO_restart.inp RUNTIME FAIL 388s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt (10 of 47) done in 22.00 sec 388s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt-lri (11 of 47) 404s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt-lri 404s h2o_lri01_only_es.inp RUNTIME FAIL 404s h2o_lri02_es_and_gs.inp RUNTIME FAIL 404s h2o_hfxlr.inp RUNTIME FAIL 404s h2o_t01.inp RUNTIME FAIL 404s h2o_t02.inp RUNTIME FAIL 404s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-tddfpt-lri (11 of 47) done in 17.00 sec 404s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/DFTB/regtest (12 of 47) 420s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/DFTB/regtest 420s wdim_scc.inp -4.071762227106624 OK ( 0.06 sec) 420s wdim_nonscc.inp -4.103196491657346 OK ( 0.04 sec) 420s wdimmc_scc.inp -4.073207386660246 OK ( 0.05 sec) 420s wdimmc_nonscc.inp -4.104297786205958 OK ( 0.04 sec) 420s epc_1.inp -4.071784048619485 OK ( 0.06 sec) 420s epc_2.inp -4.071742011375122 OK ( 0.04 sec) 420s epc_3.inp -4.103221098162718 OK ( 0.05 sec) 420s epc_4.inp -4.071792193944628 OK ( 0.09 sec) 420s fdeb_1.inp - OK ( 0.86 sec) 420s fdeb_2.inp - OK ( 1.35 sec) 420s fdeb_3.inp - OK ( 0.31 sec) 420s fdeb_4.inp - OK ( 1.64 sec) 420s fdeb_5.inp - OK ( 1.80 sec) 420s fdeb_6.inp - OK ( 2.09 sec) 420s fdeb_7.inp - OK ( 3.17 sec) 420s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/DFTB/regtest (12 of 47) done in 17.00 sec 421s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ri-mp2 (13 of 47) 425s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ri-mp2 425s RI_MP2_H2O.inp RUNTIME FAIL 425s RI_MP2_H2O_MME.inp RUNTIME FAIL 425s RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL 425s RI_MP2_CH3.inp RUNTIME FAIL 425s RI_MP2_CH3_single_group.inp RUNTIME FAIL 425s RI_MP2_CH3_auto.inp RUNTIME FAIL 425s RI_MP2_H2O_svd.inp RUNTIME FAIL 425s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ri-mp2 (13 of 47) done in 5.00 sec 425s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hirshfeld (14 of 47) 432s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hirshfeld 432s htest_1.inp RUNTIME FAIL 432s htest_2.inp RUNTIME FAIL 432s htest_3.inp RUNTIME FAIL 432s htest_4.inp RUNTIME FAIL 432s htest_5.inp RUNTIME FAIL 432s htest_6.inp RUNTIME FAIL 432s htest_7.inp RUNTIME FAIL 432s htest_8.inp RUNTIME FAIL 432s htest_9.inp RUNTIME FAIL 432s hlsd_1.inp RUNTIME FAIL 432s hlsd_2.inp RUNTIME FAIL 432s hlsd_3.inp RUNTIME FAIL 432s hlsd_4.inp RUNTIME FAIL 432s hlsd_5.inp RUNTIME FAIL 432s hlsd_6.inp RUNTIME FAIL 432s hlsd_7.inp RUNTIME FAIL 432s hlsd_8.inp RUNTIME FAIL 432s hlsd_9.inp RUNTIME FAIL 432s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hirshfeld (14 of 47) done in 7.00 sec 432s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-gpw-2-1 (15 of 47) 451s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-gpw-2-1 451s H2-vib.inp 3855.524137 OK ( 3.25 sec) 451s H2-vib_tc.inp -5.75148845 OK ( 3.23 sec) 451s N2_raman.inp 2662.743559 OK ( 8.15 sec) 451s H2O-2.inp RUNTIME FAIL 451s H2O-3.inp RUNTIME FAIL 451s H2O-4.inp RUNTIME FAIL 451s ZrO.inp RUNTIME FAIL 451s Ar-12.inp -21.04251999575907 OK ( 0.43 sec) 451s Ar-13.inp -21.12624107439710 OK ( 0.40 sec) 451s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-gpw-2-1 (15 of 47) done in 20.00 sec 451s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-2-erf (16 of 47) 463s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-2-erf 463s H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.12 sec) 463s H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.12 sec) 463s H2O-qmmm-gauss-14-geep-4.inp -12.90733560862244 OK ( 0.14 sec) 463s H2O-qmmm-gauss-14-geep-5.inp -12.92642686633917 OK ( 0.14 sec) 463s H2O-qmmm-gauss-14-geep-6.inp -12.92230602230404 OK ( 0.13 sec) 463s H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.13 sec) 463s H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.15 sec) 463s H2O-qmmm-gauss-14-geep-9.inp -12.91437166178600 OK ( 0.14 sec) 463s H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.15 sec) 463s H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.16 sec) 463s H2O-qmmm-gauss-14-geep-12.inp -12.91332340555361 OK ( 0.16 sec) 463s H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.16 sec) 463s H2O-qmmm-gauss-14-geep-14.inp -12.91299456139047 OK ( 0.23 sec) 463s H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.77 sec) 463s H2O-qmmm-gauss-14-geep-16.inp -12.91325925146546 OK ( 0.76 sec) 463s H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.84 sec) 463s H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 1.09 sec) 463s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-2-erf (16 of 47) done in 13.00 sec 463s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-dm-ls-scf-4 (17 of 47) 475s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-dm-ls-scf-4 475s H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 0.41 sec) 475s H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912363 OK ( 0.40 sec) 475s H2O-dft-ls-PROOT3.inp -17.031737715859997 OK ( 0.40 sec) 475s H2O-dft-ls-PROOT4.inp -17.031737702677940 OK ( 0.41 sec) 475s H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.40 sec) 475s H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.41 sec) 475s H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.40 sec) 475s H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.40 sec) 475s H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.40 sec) 475s H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162680 OK ( 0.42 sec) 475s H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912363 OK ( 0.41 sec) 475s H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912363 OK ( 0.40 sec) 475s H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.40 sec) 475s H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156235 OK ( 0.40 sec) 475s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156242 OK ( 0.40 sec) 475s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156239 OK ( 0.42 sec) 475s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-dm-ls-scf-4 (17 of 47) done in 13.00 sec 475s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ps-implicit-2-3 (18 of 47) 496s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ps-implicit-2-3 496s H2O_mixed_periodic_cuboidal.inp -17.23631232134671 OK ( 13.93 sec) 496s H2O_mixed_periodic_cylindrical.inp -17.32193400041640 OK ( 6.89 sec) 496s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ps-implicit-2-3 (18 of 47) done in 22.00 sec 496s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-polar (19 of 47) 508s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-polar 508s h2o_LRraman.inp 0.006179870499 OK ( 0.28 sec) 508s h2o_LRraman_loc.inp 0.009267643345 OK ( 5.42 sec) 508s h2o_LRraman_noort.inp 0.020215112241 OK ( 0.85 sec) 508s H2O_md_polar.inp RUNTIME FAIL 508s xTB_LRraman.inp 0.807352993847 OK ( 0.09 sec) 508s xTB_LRraman_loc.inp 0.807352993847 OK ( 0.09 sec) 508s h2o_LRraman_LRI.inp 0.004283571065 OK ( 2.09 sec) 508s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-polar (19 of 47) done in 12.00 sec 508s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hfx-stress (20 of 47) 524s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hfx-stress 524s ch3-admm.inp -7.17220679364E+04 OK ( 5.35 sec) 524s ch3.inp 2.83902802441E+05 OK ( 2.81 sec) 524s ch4-admm.inp -7.10694585481E+04 OK ( 4.56 sec) 524s h2o.inp 1.26297506340E+05 OK ( 1.93 sec) 524s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hfx-stress (20 of 47) done in 17.00 sec 524s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-gapw (21 of 47) 536s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-gapw 536s C11H24-qmmmgapwall-gauss-0.inp RUNTIME FAIL 536s C11H24-qmmmgapw-gauss-0.inp RUNTIME FAIL 536s H2O-qmmm-gapw-fdbg.inp -15.85173442489610 OK ( 7.59 sec) 536s H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 2.80 sec) 536s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-gapw (21 of 47) done in 13.00 sec 536s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/SE/regtest_2 (22 of 47) 542s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/SE/regtest_2 542s nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.38 sec) 542s nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.43 sec) 542s water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.41 sec) 542s water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.37 sec) 542s water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.26 sec) 542s water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.37 sec) 542s water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.30 sec) 542s water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.37 sec) 542s Si_tersoff_qmmm.inp RUNTIME FAIL 542s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/SE/regtest_2 (22 of 47) done in 7.00 sec 542s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/Fist/regtest-11 (23 of 47) 549s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/Fist/regtest-11 549s H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.16 sec) 549s H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.15 sec) 549s H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.15 sec) 549s H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.16 sec) 549s H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.18 sec) 549s H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.16 sec) 549s H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.17 sec) 549s H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.15 sec) 549s H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.20 sec) 549s H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.15 sec) 549s H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.17 sec) 549s H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.16 sec) 549s H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.16 sec) 549s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/Fist/regtest-11 (23 of 47) done in 8.00 sec 549s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ot-refine-3 (24 of 47) 555s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ot-refine-3 555s h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.23 sec) 555s h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.25 sec) 555s o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232902 OK ( 0.39 sec) 555s o2_ot_poly_on_the_fly_l1.inp -31.70815200232907 OK ( 0.39 sec) 555s h2o_ot_refine_3.inp -17.08884672065212 OK ( 0.15 sec) 555s h2o_ot_refine_4.inp RUNTIME FAIL 555s o2_ot_refine_3.inp -31.60858514413051 OK ( 0.24 sec) 555s o2_ot_refine_4.inp RUNTIME FAIL 555s h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.08 sec) 555s h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.09 sec) 555s h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.09 sec) 555s h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.07 sec) 555s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-ot-refine-3 (24 of 47) done in 7.00 sec 555s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/FARMING/regtest-1 (25 of 47) 562s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/FARMING/regtest-1 562s farming-1.inp - OK ( 0.46 sec) 562s farming-2.inp - OK ( 0.43 sec) 562s farming-3.inp - OK ( 0.44 sec) 562s farming-4.inp - OK ( 0.46 sec) 562s farming-5.inp - OK ( 0.49 sec) 562s farming-6.inp - OK ( 0.38 sec) 562s farming-7.inp - OK ( 0.45 sec) 562s farming-8.inp - OK ( 0.46 sec) 562s farming-9.inp - OK ( 0.08 sec) 562s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/FARMING/regtest-1 (25 of 47) done in 8.00 sec 562s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-md-lgvregion (26 of 47) 567s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-md-lgvregion 567s langevin_regions-1.inp RUNTIME FAIL 567s langevin_regions-2.inp RUNTIME FAIL 567s langevin_regions-3.inp RUNTIME FAIL 567s langevin_regions-4.inp RUNTIME FAIL 567s langevin_regions-5.inp -34.36743843099325 OK ( 0.99 sec) 567s langevin_regions-6.inp -34.36335813030995 OK ( 1.00 sec) 567s langevin_regions-7.inp -34.37404120268135 OK ( 0.98 sec) 567s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-md-lgvregion (26 of 47) done in 6.00 sec 567s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-4 (27 of 47) 576s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-4 576s crys_per_qmmm.inp -0.08375440741138 OK ( 0.93 sec) 576s crys_per_qmmm_anal.inp -0.03306937253924 OK ( 0.96 sec) 576s crys_per_qmmm_spln.inp -0.03306936689222 OK ( 1.01 sec) 576s crys_per_qmmm_none.inp -0.08375440741161 OK ( 0.62 sec) 576s acn-qmmm-re.inp RUNTIME FAIL 576s acn-conn-1.inp RUNTIME FAIL 576s wat_nacl.inp -16.691503876246998 OK ( 1.14 sec) 576s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-4 (27 of 47) done in 10.00 sec 576s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-all-electron (28 of 47) 579s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-all-electron 579s H2O-xrd.inp RUNTIME FAIL 579s H2O-rhotot-cube.inp RUNTIME FAIL 579s NO2-rhotot-cube.inp RUNTIME FAIL 579s H2O-rho_hard_approx-cube.inp RUNTIME FAIL 579s NO2-rho_hard_approx-cube.inp RUNTIME FAIL 579s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-all-electron (28 of 47) done in 4.00 sec 579s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-gapw-2 (29 of 47) 583s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-gapw-2 583s Li-ROKS.inp -7.33891040994163 OK ( 0.66 sec) 583s NO2-ROKS.inp RUNTIME FAIL 583s C-levelshift.inp -37.44694658478267 OK ( 0.74 sec) 583s H2-pbe-restart-run.inp RUNTIME FAIL 583s H2-pbe-restart-rerun.inp RUNTIME FAIL 583s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-gapw-2 (29 of 47) done in 5.00 sec 583s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-mp2-1 (30 of 47) 587s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-mp2-1 587s H2O-01.inp RUNTIME FAIL 587s Li.inp RUNTIME FAIL 587s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-mp2-1 (30 of 47) done in 5.00 sec 587s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hybrid-1 (31 of 47) 591s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hybrid-1 591s H2O-hybrid-bhandh.inp RUNTIME FAIL 591s H2O-hybrid-bhandhlyp.inp RUNTIME FAIL 591s H2O-hybrid-pbe0.inp RUNTIME FAIL 591s H2O-hybrid-b3lyp.inp RUNTIME FAIL 591s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-hybrid-1 (31 of 47) done in 5.00 sec 591s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-optbas (32 of 47) 596s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-optbas 596s H2O-ref.inp -17.02896604845326 OK ( 0.69 sec) 596s H2-ref.inp -1.11824989194243 OK ( 0.45 sec) 596s opt-1.inp RUNTIME FAIL 596s opt-2.inp RUNTIME FAIL 596s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-optbas (32 of 47) done in 6.00 sec 596s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-almo-eda (33 of 47) 596s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-almo-eda 596s almo-eda-x.inp RUNTIME FAIL 596s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-almo-eda (33 of 47) done in 1.00 sec 596s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-cdft-3-1 (34 of 47) 601s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-cdft-3-1 601s HeH-noconstraint.inp -3.01067446615065 OK ( 0.82 sec) 601s HeH-cdft-state-1.inp 0.048406444556 OK ( 1.13 sec) 601s HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 1.24 sec) 601s HeH-mixed-cdft-reversed-1.inp 616.641603574764 OK ( 0.38 sec) 601s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-cdft-3-1 (34 of 47) done in 6.00 sec 601s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-pao-3 (35 of 47) 605s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-pao-3 605s He_ref.inp -2.889334869153457 OK ( 0.46 sec) 605s He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.28 sec) 605s He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.26 sec) 605s He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.27 sec) 605s He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.31 sec) 605s He_pao_initguess_equi.inp -2.888972913384499 OK ( 0.28 sec) 605s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-pao-3 (35 of 47) done in 5.00 sec 605s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-double-hybrid-2 (36 of 47) 608s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-double-hybrid-2 608s H2O_B2GPPLYP.inp RUNTIME FAIL 608s H2O_DSD-BLYP.inp RUNTIME FAIL 608s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-double-hybrid-2 (36 of 47) done in 4.00 sec 608s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-sccs-2 (37 of 47) 614s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-sccs-2 614s H2O_sccs_otdiis_cd5.inp -17.22654049702944 OK ( 5.66 sec) 614s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-sccs-2 (37 of 47) done in 7.00 sec 614s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-properties/resp (38 of 47) 617s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-properties/resp 617s CH3OH_nonperiodic.inp RUNTIME FAIL 617s CH3OH_periodic.inp RUNTIME FAIL 617s graphite.inp RUNTIME FAIL 617s CH3OH_periodic_repeat.inp RUNTIME FAIL 617s graphite_REPEAT.inp RUNTIME FAIL 617s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-properties/resp (38 of 47) done in 4.00 sec 617s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/NEB/regtest-1 (39 of 47) 621s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/NEB/regtest-1 621s 2gly_B-NEB.inp -0.25722568775443 OK ( 0.67 sec) 621s 2gly_CI-NEB.inp -0.18925537289846 OK ( 0.68 sec) 621s 2gly_EB-NEB.inp 49.27319370382768 OK ( 0.66 sec) 621s 2gly_IT-NEB.inp 0.38518828458757 OK ( 0.53 sec) 621s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/NEB/regtest-1 (39 of 47) done in 5.00 sec 621s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/SE/regtest-3-1 (40 of 47) 623s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/SE/regtest-3-1 623s H2O-MNDO-2.inp -351.42145109555833 OK ( 0.17 sec) 623s H-0.inp -0.319258384771667 OK ( 0.03 sec) 623s H2-0.inp -0.993280881213762 OK ( 0.09 sec) 623s H2.inp -0.037305167769230 OK ( 0.06 sec) 623s H2O-MNDO.inp -12.913048351744976 OK ( 0.38 sec) 623s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/SE/regtest-3-1 (40 of 47) done in 3.00 sec 624s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/optimize_input/regtest-1 (41 of 47) 626s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/optimize_input/regtest-1 626s argon-ref.inp - OK ( 0.07 sec) 626s driver.inp 0.1072347063760514E+03 OK ( 0.24 sec) 626s driver-restart.inp 0.1076965059321582E+03 OK ( 0.48 sec) 626s driver-stride.inp 0.1072343388958499E+03 OK ( 0.14 sec) 626s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/optimize_input/regtest-1 (41 of 47) done in 3.00 sec 626s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/SWARM/regtest-glbopt-1 (42 of 47) 627s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/SWARM/regtest-glbopt-1 627s LJ10_minhop_1.inp RUNTIME FAIL 627s LJ10_minhop_2.inp RUNTIME FAIL 627s LJ10_mincrawl_1.inp RUNTIME FAIL 627s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/SWARM/regtest-glbopt-1 (42 of 47) done in 2.00 sec 627s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-linearscaling (43 of 47) 628s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-linearscaling 628s test-shrt.inp - OK ( 0.30 sec) 628s w3-filter.inp RUNTIME FAIL 628s w3-filter-2.inp -78.30555080313518 OK ( 0.19 sec) 628s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-linearscaling (43 of 47) done in 2.00 sec 628s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/FE/regtest-2 (44 of 47) 631s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/FE/regtest-2 631s Solv_alch_chng.inp -0.732003926645E+01 OK ( 2.54 sec) 631s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/FE/regtest-2 (44 of 47) done in 3.00 sec 631s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-lrigpw (45 of 47) 632s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-lrigpw 632s C11H24-qmmm-gauss-0-lrigpw.inp RUNTIME FAIL 632s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QMMM/QS/regtest-lrigpw (45 of 47) done in 2.00 sec 632s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-fftw (46 of 47) 633s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-fftw 633s H2-big-1.inp -28.149134408985862 OK ( 0.64 sec) 633s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-fftw (46 of 47) done in 2.00 sec 633s Starting regression tests in /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-elpa (47 of 47) 633s >>> /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-elpa 633s H2O-6.inp RUNTIME FAIL 633s <<< /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/tests/QS/regtest-elpa (47 of 47) done in 2.00 sec 634s -------------------------------------------------------------------------- 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f11.inp.out 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.44844774 -16.5257158330 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.0 0.14797270 -17.1523388817 -6.27E-01 634s 3 OT DIIS 0.80E-01 0.0 0.09477568 -17.2016984400 -4.94E-02 634s 4 OT DIIS 0.80E-01 0.0 0.05819820 -17.2225725986 -2.09E-02 634s 5 OT DIIS 0.80E-01 0.0 0.03844052 -17.2310691450 -8.50E-03 634s 6 OT DIIS 0.80E-01 0.0 0.01092537 -17.2337833043 -2.71E-03 634s 7 OT DIIS 0.80E-01 0.0 0.00432619 -17.2342985488 -5.15E-04 634s 8 OT DIIS 0.80E-01 0.0 0.00218457 -17.2343908543 -9.23E-05 634s 9 OT DIIS 0.80E-01 0.1 0.00050209 -17.2344047237 -1.39E-05 634s 10 OT DIIS 0.80E-01 0.0 0.00018601 -17.2344062874 -1.56E-06 634s 11 OT DIIS 0.80E-01 0.0 0.00007351 -17.2344065095 -2.22E-07 634s 12 OT DIIS 0.80E-01 0.0 0.00004439 -17.2344065422 -3.28E-08 634s 13 OT DIIS 0.80E-01 0.0 0.00003852 -17.2344065465 -4.32E-09 634s 14 OT DIIS 0.80E-01 0.0 0.00000942 -17.2344065509 -4.40E-09 634s 15 OT DIIS 0.80E-01 0.0 0.00000353 -17.2344065515 -5.43E-10 634s 16 OT DIIS 0.80E-01 0.0 0.00000195 -17.2344065516 -6.55E-11 634s 17 OT DIIS 0.80E-01 0.1 0.00000102 -17.2344065516 -2.30E-11 634s 18 OT DIIS 0.80E-01 0.0 0.00000034 -17.2344065516 -4.30E-12 634s 634s *** SCF run converged in 18 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988192 0.0000011808 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012227 634s Total charge density g-space grids: 0.0000012227 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.09760359581938 634s Hartree energy: 17.77403728939019 634s Exchange-correlation energy: -3.28083387085363 634s Hartree-Fock Exchange energy: -0.99232311825543 634s 634s Total energy: -17.23440655157912 634s 634s outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -17.2344065516 634s outer SCF loop converged in 1 iterations or 18 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PBE: 634s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 634s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[18646,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f12.inp.out 634s stepsize : 0.08000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.44623310 -16.5374101355 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.1 0.14841447 -17.1627937426 -6.25E-01 634s 3 OT DIIS 0.80E-01 0.1 0.09447380 -17.2122385784 -4.94E-02 634s 4 OT DIIS 0.80E-01 0.1 0.05700136 -17.2341548763 -2.19E-02 634s 5 OT DIIS 0.80E-01 0.1 0.03864084 -17.2422923944 -8.14E-03 634s 6 OT DIIS 0.80E-01 0.1 0.01249418 -17.2450484462 -2.76E-03 634s 7 OT DIIS 0.80E-01 0.1 0.00503020 -17.2456096155 -5.61E-04 634s 8 OT DIIS 0.80E-01 0.1 0.00288858 -17.2457133645 -1.04E-04 634s 9 OT DIIS 0.80E-01 0.1 0.00056567 -17.2457319262 -1.86E-05 634s 10 OT DIIS 0.80E-01 0.1 0.00020396 -17.2457340522 -2.13E-06 634s 11 OT DIIS 0.80E-01 0.1 0.00007535 -17.2457343339 -2.82E-07 634s 12 OT DIIS 0.80E-01 0.1 0.00004158 -17.2457343689 -3.50E-08 634s 13 OT DIIS 0.80E-01 0.1 0.00003720 -17.2457343738 -4.97E-09 634s 14 OT DIIS 0.80E-01 0.1 0.00000938 -17.2457343776 -3.73E-09 634s 15 OT DIIS 0.80E-01 0.1 0.00000349 -17.2457343781 -5.15E-10 634s 16 OT DIIS 0.80E-01 0.1 0.00000188 -17.2457343781 -6.45E-11 634s 17 OT DIIS 0.80E-01 0.1 0.00000105 -17.2457343782 -1.96E-11 634s 18 OT DIIS 0.80E-01 0.1 0.00000032 -17.2457343782 -4.17E-12 634s 634s *** SCF run converged in 18 steps *** 634s 634s 634s Electronic density on regular grids: -8.0000011725 -0.0000011725 634s Core density on regular grids: 7.9999999578 -0.0000000422 634s Total charge density on r-space grids: -0.0000012147 634s Total charge density g-space grids: -0.0000012147 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.03968477590655 634s Hartree energy: 17.80868816041120 634s Exchange-correlation energy: -3.27181363387838 634s Hartree-Fock Exchange energy: -0.98940323292479 634s 634s Total energy: -17.24573437816504 634s 634s outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -17.2457343782 634s outer SCF loop converged in 1 iterations or 18 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PADE: 634s FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) 634s KERNEL| Spin symmetry of excitations Triplet 634s TDDFPT| Number of states calculated 1 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[21420,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f13.inp.out 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.22425230 -16.5257306403 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.1 0.14535785 -16.9863841902 -4.61E-01 634s 3 OT DIIS 0.80E-01 0.1 0.13061095 -17.1228148372 -1.36E-01 634s 4 OT DIIS 0.80E-01 0.1 0.04794410 -17.1946678721 -7.19E-02 634s 5 OT DIIS 0.80E-01 0.1 0.05583975 -17.2101040676 -1.54E-02 634s 6 OT DIIS 0.80E-01 0.1 0.02091281 -17.2305778719 -2.05E-02 634s 7 OT DIIS 0.80E-01 0.1 0.01761640 -17.2322781907 -1.70E-03 634s 8 OT DIIS 0.80E-01 0.1 0.00325962 -17.2342986935 -2.02E-03 634s 9 OT DIIS 0.80E-01 0.1 0.00164162 -17.2344658941 -1.67E-04 634s 10 OT DIIS 0.80E-01 0.1 0.00082336 -17.2345135303 -4.76E-05 634s 11 OT DIIS 0.80E-01 0.1 0.00035103 -17.2345265208 -1.30E-05 634s 12 OT DIIS 0.80E-01 0.1 0.00018895 -17.2345284042 -1.88E-06 634s 13 OT DIIS 0.80E-01 0.1 0.00010279 -17.2345290719 -6.68E-07 634s 14 OT DIIS 0.80E-01 0.1 0.00003793 -17.2345293136 -2.42E-07 634s 15 OT DIIS 0.80E-01 0.1 0.00002765 -17.2345293321 -1.85E-08 634s 16 OT DIIS 0.80E-01 0.1 0.00001221 -17.2345293512 -1.91E-08 634s 17 OT DIIS 0.80E-01 0.1 0.00000384 -17.2345293551 -3.85E-09 634s 18 OT DIIS 0.80E-01 0.1 0.00000279 -17.2345293553 -2.00E-10 634s 19 OT DIIS 0.80E-01 0.1 0.00000084 -17.2345293555 -2.07E-10 634s 634s *** SCF run converged in 19 steps *** 634s 634s 634s Electronic density on regular grids: -8.0000000014 -0.0000000014 634s Core density on regular grids: 8.0000000000 -0.0000000000 634s Total charge density on r-space grids: -0.0000000014 634s Total charge density g-space grids: -0.0000000014 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.09826668024305 634s Hartree energy: 17.77332350772234 634s Exchange-correlation energy: -3.28087789246720 634s Hartree-Fock Exchange energy: -0.99235120328702 634s 634s Total energy: -17.23452935546844 634s 634s outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -17.2345293555 634s outer SCF loop converged in 1 iterations or 19 steps 634s 634s 634s Integrated absolute spin density : 0.0000000000 634s Ideal and single determinant S**2 : 0.000000 0.000000 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 634s KERNEL| Spin symmetry of excitations Unrestricted 634s TDDFPT| Number of states calculated 5 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[53656,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f14.inp.out 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.22422387 -16.5257158330 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.1 0.14533624 -16.9862969209 -4.61E-01 634s 3 OT DIIS 0.80E-01 0.1 0.13083855 -17.1223895824 -1.36E-01 634s 4 OT DIIS 0.80E-01 0.1 0.04801065 -17.1944950623 -7.21E-02 634s 5 OT DIIS 0.80E-01 0.1 0.05591364 -17.2099083469 -1.54E-02 634s 6 OT DIIS 0.80E-01 0.1 0.02097001 -17.2304378839 -2.05E-02 634s 7 OT DIIS 0.80E-01 0.1 0.01761213 -17.2321539061 -1.72E-03 634s 8 OT DIIS 0.80E-01 0.1 0.00325780 -17.2341750626 -2.02E-03 634s 9 OT DIIS 0.80E-01 0.1 0.00164842 -17.2343424531 -1.67E-04 634s 10 OT DIIS 0.80E-01 0.1 0.00082445 -17.2343905854 -4.81E-05 634s 11 OT DIIS 0.80E-01 0.1 0.00035275 -17.2344036841 -1.31E-05 634s 12 OT DIIS 0.80E-01 0.1 0.00018990 -17.2344055887 -1.90E-06 634s 13 OT DIIS 0.80E-01 0.1 0.00010346 -17.2344062636 -6.75E-07 634s 14 OT DIIS 0.80E-01 0.1 0.00003817 -17.2344065091 -2.45E-07 634s 15 OT DIIS 0.80E-01 0.1 0.00002787 -17.2344065278 -1.87E-08 634s 16 OT DIIS 0.80E-01 0.1 0.00001217 -17.2344065473 -1.96E-08 634s 17 OT DIIS 0.80E-01 0.1 0.00000382 -17.2344065512 -3.83E-09 634s 18 OT DIIS 0.80E-01 0.1 0.00000279 -17.2344065514 -1.96E-10 634s 19 OT DIIS 0.80E-01 0.1 0.00000088 -17.2344065516 -2.05E-10 634s 634s *** SCF run converged in 19 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988192 0.0000011808 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012227 634s Total charge density g-space grids: 0.0000012227 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.09760399202041 634s Hartree energy: 17.77403664106239 634s Exchange-correlation energy: -3.28083369819893 634s Hartree-Fock Exchange energy: -0.99232303876276 634s 634s Total energy: -17.23440655155851 634s 634s outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -17.2344065516 634s outer SCF loop converged in 1 iterations or 19 steps 634s 634s 634s Integrated absolute spin density : 0.0000000000 634s Ideal and single determinant S**2 : 0.000000 -0.000000 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PBE: 634s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 634s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 634s KERNEL| Spin symmetry of excitations Unrestricted 634s TDDFPT| Number of states calculated 1 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[57336,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f15.inp.out 634s Precond_solver : DEFAULT 634s stepsize : 0.08000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.2 0.44846627 -16.5255755676 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.0 0.14819939 -17.1497336440 -6.24E-01 634s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 634s 4 OT DIIS 0.80E-01 0.0 0.05868575 -17.2190099398 -2.06E-02 634s 5 OT DIIS 0.80E-01 0.0 0.03881878 -17.2276036288 -8.59E-03 634s 6 OT DIIS 0.80E-01 0.0 0.01078441 -17.2303806053 -2.78E-03 634s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 634s 8 OT DIIS 0.80E-01 0.0 0.00203256 -17.2310142202 -9.79E-05 634s 9 OT DIIS 0.80E-01 0.0 0.00047746 -17.2310274274 -1.32E-05 634s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 634s 11 OT DIIS 0.80E-01 0.0 0.00007496 -17.2310289824 -2.06E-07 634s 12 OT DIIS 0.80E-01 0.0 0.00004613 -17.2310290161 -3.38E-08 634s 13 OT DIIS 0.80E-01 0.0 0.00003933 -17.2310290206 -4.43E-09 634s 14 OT DIIS 0.80E-01 0.1 0.00000957 -17.2310290251 -4.51E-09 634s 15 OT DIIS 0.80E-01 0.0 0.00000380 -17.2310290256 -5.70E-10 634s 16 OT DIIS 0.80E-01 0.0 0.00000205 -17.2310290257 -7.96E-11 634s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 634s 18 OT DIIS 0.80E-01 0.0 0.00000038 -17.2310290257 -4.70E-12 634s 634s *** SCF run converged in 18 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988224 0.0000011776 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012195 634s Total charge density g-space grids: 0.0000012195 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.07830701803928 634s Hartree energy: 17.78950538792266 634s Exchange-correlation energy: -3.27779158026689 634s Hartree-Fock Exchange energy: -0.98815940375624 634s 634s Total energy: -17.23102902574080 634s 634s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 634s outer SCF loop converged in 1 iterations or 18 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[57416,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f16.inp.out 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.44846627 -16.5255755676 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.0 0.14819939 -17.1497336440 -6.24E-01 634s 3 OT DIIS 0.80E-01 0.0 0.09575378 -17.1984062015 -4.87E-02 634s 4 OT DIIS 0.80E-01 0.1 0.05868575 -17.2190099398 -2.06E-02 634s 5 OT DIIS 0.80E-01 0.0 0.03881878 -17.2276036288 -8.59E-03 634s 6 OT DIIS 0.80E-01 0.1 0.01078441 -17.2303806053 -2.78E-03 634s 7 OT DIIS 0.80E-01 0.0 0.00424291 -17.2309163485 -5.36E-04 634s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 634s 9 OT DIIS 0.80E-01 0.0 0.00047746 -17.2310274274 -1.32E-05 634s 10 OT DIIS 0.80E-01 0.0 0.00018188 -17.2310287762 -1.35E-06 634s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 634s 12 OT DIIS 0.80E-01 0.0 0.00004613 -17.2310290161 -3.38E-08 634s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 634s 14 OT DIIS 0.80E-01 0.0 0.00000957 -17.2310290251 -4.51E-09 634s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 634s 16 OT DIIS 0.80E-01 0.0 0.00000205 -17.2310290257 -7.95E-11 634s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 634s 18 OT DIIS 0.80E-01 0.0 0.00000038 -17.2310290257 -4.71E-12 634s 634s *** SCF run converged in 18 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988224 0.0000011776 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012195 634s Total charge density g-space grids: 0.0000012195 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.07830701803931 634s Hartree energy: 17.78950538792264 634s Exchange-correlation energy: -3.27779158026689 634s Hartree-Fock Exchange energy: -0.98815940375624 634s 634s Total energy: -17.23102902574079 634s 634s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 634s outer SCF loop converged in 1 iterations or 18 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PBE: 634s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 634s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14500,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f17.inp.out 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.2 0.44846627 -16.5255755676 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.1 0.14819939 -17.1497336440 -6.24E-01 634s 3 OT DIIS 0.80E-01 0.0 0.09575378 -17.1984062015 -4.87E-02 634s 4 OT DIIS 0.80E-01 0.1 0.05868575 -17.2190099398 -2.06E-02 634s 5 OT DIIS 0.80E-01 0.0 0.03881878 -17.2276036288 -8.59E-03 634s 6 OT DIIS 0.80E-01 0.0 0.01078441 -17.2303806053 -2.78E-03 634s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 634s 8 OT DIIS 0.80E-01 0.0 0.00203256 -17.2310142202 -9.79E-05 634s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 634s 10 OT DIIS 0.80E-01 0.0 0.00018188 -17.2310287762 -1.35E-06 634s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 634s 12 OT DIIS 0.80E-01 0.0 0.00004613 -17.2310290161 -3.38E-08 634s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 634s 14 OT DIIS 0.80E-01 0.0 0.00000957 -17.2310290251 -4.51E-09 634s 15 OT DIIS 0.80E-01 0.0 0.00000380 -17.2310290256 -5.70E-10 634s 16 OT DIIS 0.80E-01 0.1 0.00000205 -17.2310290257 -7.96E-11 634s 17 OT DIIS 0.80E-01 0.0 0.00000107 -17.2310290257 -2.57E-11 634s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.71E-12 634s 634s *** SCF run converged in 18 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988224 0.0000011776 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012195 634s Total charge density g-space grids: 0.0000012195 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.07830701803931 634s Hartree energy: 17.78950538792266 634s Exchange-correlation energy: -3.27779158026688 634s Hartree-Fock Exchange energy: -0.98815940375623 634s 634s Total energy: -17.23102902574075 634s 634s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 634s outer SCF loop converged in 1 iterations or 18 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PBE: 634s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 634s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 634s KERNEL| Spin symmetry of excitations Triplet 634s TDDFPT| Number of states calculated 1 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[47923,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f18.inp.out 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Outer loop SCF in use 634s No variables optimised in outer loop 634s eps_scf 1.00E-06 634s max_scf 10 634s No outer loop optimization 634s step_size 5.00E-01 634s 634s BFGS| Use rational function optimization for step estimation: NO 634s BFGS| Use model Hessian for initial guess: YES 634s BFGS| Restart Hessian: NO 634s BFGS| Trust radius: 0.472 634s 634s ******************************************************************************* 634s *** STARTING GEOMETRY OPTIMIZATION *** 634s *** BFGS *** 634s ******************************************************************************* 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 17 634s Number of independent orbital functions: 17 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : DIIS : direct inversion 634s in the iterative subspace 634s using 7 DIIS vectors 634s safer DIIS on 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s stepsize : 0.15000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 make_full_all 634s 10 make_preconditioner 634s 9 prepare_preconditioner 634s 8 init_scf_loop 634s 7 scf_env_do_scf 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[569,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f19.inp.out 634s 1 OT DIIS 0.80E-01 0.3 0.22423314 -16.5255755676 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.1 0.14488806 -16.9853560504 -4.60E-01 634s 3 OT DIIS 0.80E-01 0.1 0.12897174 -17.1219589207 -1.37E-01 634s 4 OT DIIS 0.80E-01 0.1 0.04758339 -17.1917164658 -6.98E-02 634s 5 OT DIIS 0.80E-01 0.1 0.05578265 -17.2067468450 -1.50E-02 634s 6 OT DIIS 0.80E-01 0.1 0.01839466 -17.2275281645 -2.08E-02 634s 7 OT DIIS 0.80E-01 0.1 0.01721415 -17.2288223484 -1.29E-03 634s 8 OT DIIS 0.80E-01 0.1 0.00334990 -17.2307804950 -1.96E-03 634s 9 OT DIIS 0.80E-01 0.1 0.00166788 -17.2309640027 -1.84E-04 634s 10 OT DIIS 0.80E-01 0.1 0.00085294 -17.2310130039 -4.90E-05 634s 11 OT DIIS 0.80E-01 0.1 0.00035001 -17.2310261794 -1.32E-05 634s 12 OT DIIS 0.80E-01 0.1 0.00018957 -17.2310280736 -1.89E-06 634s 13 OT DIIS 0.80E-01 0.1 0.00010095 -17.2310287505 -6.77E-07 634s 14 OT DIIS 0.80E-01 0.1 0.00003887 -17.2310289818 -2.31E-07 634s 15 OT DIIS 0.80E-01 0.1 0.00002831 -17.2310290013 -1.96E-08 634s 16 OT DIIS 0.80E-01 0.1 0.00001219 -17.2310290215 -2.02E-08 634s 17 OT DIIS 0.80E-01 0.1 0.00000423 -17.2310290252 -3.71E-09 634s 18 OT DIIS 0.80E-01 0.1 0.00000287 -17.2310290255 -2.76E-10 634s 19 OT DIIS 0.80E-01 0.1 0.00000103 -17.2310290257 -2.17E-10 634s 20 OT DIIS 0.80E-01 0.1 0.00000058 -17.2310290257 -2.26E-11 634s 634s *** SCF run converged in 20 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988224 0.0000011776 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012195 634s Total charge density g-space grids: 0.0000012195 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.07830881698866 634s Hartree energy: 17.78950390991285 634s Exchange-correlation energy: -3.27779185728415 634s Hartree-Fock Exchange energy: -0.98815944766963 634s 634s Total energy: -17.23102902573190 634s 634s outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -17.2310290257 634s outer SCF loop converged in 1 iterations or 20 steps 634s 634s 634s Integrated absolute spin density : 0.0000000000 634s Ideal and single determinant S**2 : 0.000000 0.000000 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PBE: 634s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 634s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 634s KERNEL| Spin symmetry of excitations Unrestricted 634s TDDFPT| Number of states calculated 3 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[59612,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-force-2/h2o_f20.inp.out 634s Precond_solver : DEFAULT 634s stepsize : 0.08000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.44909261 -16.5247166275 -1.65E+01 634s 2 OT DIIS 0.80E-01 0.1 0.14829141 -17.1511106421 -6.26E-01 634s 3 OT DIIS 0.80E-01 0.1 0.09615348 -17.1997570112 -4.86E-02 634s 4 OT DIIS 0.80E-01 0.1 0.05897233 -17.2202606762 -2.05E-02 634s 5 OT DIIS 0.80E-01 0.1 0.03857397 -17.2289088915 -8.65E-03 634s 6 OT DIIS 0.80E-01 0.1 0.01082318 -17.2316809256 -2.77E-03 634s 7 OT DIIS 0.80E-01 0.1 0.00428647 -17.2322156359 -5.35E-04 634s 8 OT DIIS 0.80E-01 0.1 0.00208568 -17.2323133347 -9.77E-05 634s 9 OT DIIS 0.80E-01 0.1 0.00048499 -17.2323267340 -1.34E-05 634s 10 OT DIIS 0.80E-01 0.1 0.00018376 -17.2323281447 -1.41E-06 634s 11 OT DIIS 0.80E-01 0.1 0.00007525 -17.2323283566 -2.12E-07 634s 12 OT DIIS 0.80E-01 0.1 0.00004594 -17.2323283911 -3.45E-08 634s 13 OT DIIS 0.80E-01 0.1 0.00003946 -17.2323283952 -4.07E-09 634s 14 OT DIIS 0.80E-01 0.1 0.00000952 -17.2323283996 -4.43E-09 634s 15 OT DIIS 0.80E-01 0.1 0.00000376 -17.2323284002 -5.64E-10 634s 16 OT DIIS 0.80E-01 0.1 0.00000203 -17.2323284003 -7.80E-11 634s 17 OT DIIS 0.80E-01 0.1 0.00000106 -17.2323284003 -2.48E-11 634s 18 OT DIIS 0.80E-01 0.1 0.00000037 -17.2323284003 -4.64E-12 634s 634s *** SCF run converged in 18 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999988201 0.0000011799 634s Core density on regular grids: 8.0000000419 0.0000000419 634s Total charge density on r-space grids: 0.0000012218 634s Total charge density g-space grids: 0.0000012218 634s 634s Overlap energy of the core charge distribution: 0.00000009823522 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 13.08555887210808 634s Hartree energy: 17.78370799366462 634s Exchange-correlation energy: -3.28045904111750 634s Hartree-Fock Exchange energy: -0.98824577728066 634s 634s Total energy: -17.23232840030507 634s 634s outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -17.2323284003 634s outer SCF loop converged in 1 iterations or 18 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 50 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 13 cp_fm_diag_elpa_base 634s 12 cp_fm_diag_elpa 634s 11 eigensolver 634s 10 tddfpt_init_ground_state_mos 634s 9 tddfpt_init_mos 634s 8 tddfpt 634s 7 qs_energies_properties 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[35786,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 5 5.000 1.000 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 5 5.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 257 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 388 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14282,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[59250,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[52214,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[17677,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 232 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 363 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[25412,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 219 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1177958 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.88 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 353 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[54307,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 229 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194399 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 5.63 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 356 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[16321,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[63261,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-tpssx_libxc.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.702656776372 634s Band Energy :: -2.982158449705 634s Kinetic Energy :: 11.942299191168 634s Potential Energy :: -27.644955967540 634s Virial (-V/T) :: 2.314877187802 634s Core Energy :: -26.240315922053 634s XC Energy :: -3.168822196518 634s Coulomb Energy :: 13.706481342199 634s Total Pseudopotential Energy :: -38.217118649442 634s Local Pseudopotential Energy :: -39.522372198158 634s Nonlocal Pseudopotential Energy :: 1.305253548716 634s Confinement :: 0.345035362212 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.854038 -23.239546 634s 634s 1 1 4.000 -0.318521 -8.667392 634s 634s 634s Total Electron Density at R=0: 0.000667 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147171E-02 -0.421723711027 634s 2 0.157122E-03 -0.421725945021 634s 3 0.196312E-07 -0.421725970773 634s 634s Energy components [Hartree] Total Energy :: -0.421725970773 634s Band Energy :: -0.187780976674 634s Kinetic Energy :: 0.476586039475 634s Potential Energy :: -0.898312010248 634s Virial (-V/T) :: 1.884889476070 634s Core Energy :: -0.480158516611 634s XC Energy :: -0.252039314035 634s Coulomb Energy :: 0.310471859872 634s Total Pseudopotential Energy :: -0.973399080031 634s Local Pseudopotential Energy :: -0.973399080031 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166545239452 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187781 -5.109780 634s 634s 634s Total Electron Density at R=0: 0.222989 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 16 16.003 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[55864,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/diamond_br89_libxc_uks.inp.out 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 24 634s 634s Number of orbital functions: 26 634s Number of independent orbital functions: 26 634s 634s Extrapolation method: initial_guess 634s 634s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 634s and electronic configurations assigned to each atomic kind 634s 634s Guess for atomic kind: C 634s 634s Electronic structure 634s Total number of core electrons 2.00 634s Total number of valence electrons 4.00 634s Total number of electrons 6.00 634s Multiplicity not specified 634s S [ 2.00] 2.00 634s P 2.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.103511 -5.274621991490 634s 2 0.674996E-01 -5.279585188977 634s 3 0.236397E-03 -5.283376268666 634s 4 0.134287E-06 -5.283376314715 634s 634s Energy components [Hartree] Total Energy :: -5.283376314715 634s Band Energy :: -1.319879548030 634s Kinetic Energy :: 3.418592315033 634s Potential Energy :: -8.701968629748 634s Virial (-V/T) :: 2.545483002311 634s Core Energy :: -8.292465460212 634s XC Energy :: -1.376292753084 634s Coulomb Energy :: 4.385381898581 634s Total Pseudopotential Energy :: -11.745571475458 634s Local Pseudopotential Energy :: -12.400014854614 634s Nonlocal Pseudopotential Energy :: 0.654443379156 634s Confinement :: 0.345137002135 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.483556 -13.158220 634s 634s 1 1 2.000 -0.176384 -4.799655 634s 634s 634s Total Electron Density at R=0: 0.000353 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 4 5.788 0.691 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 4 5.788 0.691 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[4471,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/diamond_br89_libxc.inp.out 634s RS_GRID| Bounds 3 -6 5 Points: 12 634s 634s RS_GRID| Information for grid number 4 634s RS_GRID| Bounds 1 -4 3 Points: 8 634s RS_GRID| Bounds 2 -4 3 Points: 8 634s RS_GRID| Bounds 3 -4 3 Points: 8 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 24 634s 634s Number of orbital functions: 26 634s Number of independent orbital functions: 26 634s 634s Extrapolation method: initial_guess 634s 634s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 634s and electronic configurations assigned to each atomic kind 634s 634s Guess for atomic kind: C 634s 634s Electronic structure 634s Total number of core electrons 2.00 634s Total number of valence electrons 4.00 634s Total number of electrons 6.00 634s Multiplicity not specified 634s S [ 2.00] 2.00 634s P 2.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.103511 -5.274621991490 634s 2 0.674996E-01 -5.279585188977 634s 3 0.236397E-03 -5.283376268666 634s 4 0.134287E-06 -5.283376314715 634s 634s Energy components [Hartree] Total Energy :: -5.283376314715 634s Band Energy :: -1.319879548030 634s Kinetic Energy :: 3.418592315033 634s Potential Energy :: -8.701968629748 634s Virial (-V/T) :: 2.545483002311 634s Core Energy :: -8.292465460212 634s XC Energy :: -1.376292753084 634s Coulomb Energy :: 4.385381898581 634s Total Pseudopotential Energy :: -11.745571475458 634s Local Pseudopotential Energy :: -12.400014854614 634s Nonlocal Pseudopotential Energy :: 0.654443379156 634s Confinement :: 0.345137002135 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.483556 -13.158220 634s 634s 1 1 2.000 -0.176384 -4.799655 634s 634s 634s Total Electron Density at R=0: 0.000353 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 11.576 0.691 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[34127,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-tpss_lsd.inp.out 634s XC Energy :: -3.168822196518 634s Coulomb Energy :: 13.706481342199 634s Total Pseudopotential Energy :: -38.217118649442 634s Local Pseudopotential Energy :: -39.522372198158 634s Nonlocal Pseudopotential Energy :: 1.305253548716 634s Confinement :: 0.345035362212 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.854038 -23.239546 634s 634s 1 1 4.000 -0.318521 -8.667392 634s 634s 634s Total Electron Density at R=0: 0.000667 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147171E-02 -0.421723711027 634s 2 0.157122E-03 -0.421725945021 634s 3 0.196312E-07 -0.421725970773 634s 634s Energy components [Hartree] Total Energy :: -0.421725970773 634s Band Energy :: -0.187780976674 634s Kinetic Energy :: 0.476586039475 634s Potential Energy :: -0.898312010248 634s Virial (-V/T) :: 1.884889476070 634s Core Energy :: -0.480158516611 634s XC Energy :: -0.252039314035 634s Coulomb Energy :: 0.310471859872 634s Total Pseudopotential Energy :: -0.973399080031 634s Local Pseudopotential Energy :: -0.973399080031 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166545239452 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187781 -5.109780 634s 634s 634s Total Electron Density at R=0: 0.222989 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 8 8.002 1.000 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 7 8.002 0.875 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[42107,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp.out 634s 634s 1 1 4.000 -0.316209 -8.604478 634s 634s 634s Total Electron Density at R=0: 0.000700 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.023 0.997 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 138 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97878991 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.27 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 179 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[60733,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp.out 634s 634s 1 1 4.000 -0.316209 -8.604478 634s 634s 634s Total Electron Density at R=0: 0.000700 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.023 0.997 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 137 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97507159 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.71 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 179 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 294 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[26485,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.004 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 156 634s 634s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 634s *** requested with use of a truncated potential. The number of shells to *** 634s *** be considered might be too small. CP2K conservatively estimates to *** 634s *** need 81 periodic images Please carefully check if you get converged *** 634s *** results. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8231155 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 19 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14181,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.004 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 156 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8263454 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 81 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 298 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[6550,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/H2O-coul-0.inp.out 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.004 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 156 634s 634s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 634s *** requested without use of a truncated or shortrange potential. This *** 634s *** may lead to unphysical total energies. Use a truncated potential to *** 634s *** avoid possible problems. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1189252 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 1 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 293 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[10706,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 5 4.500 1.111 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 4 4.500 0.889 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 180 634s 634s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 634s *** requested with use of a truncated potential. The number of shells to *** 634s *** be considered might be too small. CP2K conservatively estimates to *** 634s *** need 81 periodic images Please carefully check if you get converged *** 634s *** results. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 7313515 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 7 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 317 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[53811,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/CH3-coul-0.inp.out 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 5 4.500 1.111 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 4 4.500 0.889 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 180 634s 634s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 634s *** requested without use of a truncated or shortrange potential. This *** 634s *** may lead to unphysical total energies. Use a truncated potential to *** 634s *** avoid possible problems. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1695774 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 1 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 314 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[30086,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/h2o-respa.inp.out 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-07 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVE 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 H2O-RESPA-pos-1.xyz 634s MD_PAR| Velocities 1 H2O-RESPA-vel-1.xyz 634s MD_PAR| Energies 1 H2O-RESPA-1.ener 634s MD_PAR| Dump 20 H2O-RESPA-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 634s ROT| x -0.000000000000 0.000000000000 1.000000000000 634s ROT| y 1.000000000000 0.000000000000 0.000000000000 634s ROT| z 0.000000000000 1.000000000000 0.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 3 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 6 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 300.000000 634s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 5 634s 634s Number of orbital functions: 24 634s Number of independent orbital functions: 24 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[3701,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/h2o-respa_restart.inp.out 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] The specified OLD file cannot be opened. It * 634s * \___/ does not exist. Data directory path: * 634s * | /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..///data * 634s * O/| * 634s * /| | * 634s * / \ common/cp_files.F:403 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 2 handle_ext_restart 634s 1 check_cp2k_input 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[59396,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/H2O-id-auto.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.004 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 156 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1191880 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 10.69 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 1 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 293 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[13728,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hfx-periodic/graphene_periodic_XY.inp.out 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.117215 -37.196147046696 634s 2 0.648900E-01 -37.201877682895 634s 3 0.532401E-04 -37.204327361896 634s 4 0.322645E-05 -37.204327363263 634s 5 0.146374E-08 -37.204327363269 634s 634s Energy components [Hartree] Total Energy :: -37.204327363269 634s Band Energy :: -21.000551559714 634s Kinetic Energy :: 37.175574797209 634s Potential Energy :: -74.379902160477 634s Virial (-V/T) :: 2.000773426268 634s Core Energy :: -50.164721150735 634s XC Energy :: -4.746971116154 634s Coulomb Energy :: 17.707364903619 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -9.850378 -268.042414 634s 2 0 2.000 -0.478015 -13.007460 634s 634s 1 1 2.000 -0.171883 -4.677161 634s 634s 634s Total Electron Density at R=0: 94.762730 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 6 5.983 1.003 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 6 5.983 1.003 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 139 634s 634s *** WARNING in hfx_types.F:2091 :: Periodic Hartree Fock calculation *** 634s *** requested with the use of a truncated or shortrange potential. The *** 634s *** cutoff radius is larger than half the minimal cell dimension. This *** 634s *** may lead to unphysical total energies. Reduce the cutoff radius in *** 634s *** order to avoid possible problems. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 44852847 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 38979 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 38979 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.61 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 55 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 282 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[64281,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[17329,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[23074,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out 634s Nonlocal Pseudopotential Energy :: 0.639918895558 634s Confinement :: 0.343886295885 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.485371 -13.207624 634s 634s 1 1 2.000 -0.175287 -4.769801 634s 634s 634s Total Electron Density at R=0: 0.000219 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 4 3.500 1.143 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 3 3.500 0.857 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[50279,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[50119,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[20335,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp.out 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 151 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 289 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[43020,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp.out 634s 2 OT DIIS 0.80E-01 0.1 0.33704243 -16.8592022313 -5.14E-01 634s 3 OT DIIS 0.80E-01 0.1 0.12384581 -17.0781830370 -2.19E-01 634s 4 OT DIIS 0.80E-01 0.1 0.04880253 -17.1316258354 -5.34E-02 634s 5 OT DIIS 0.80E-01 0.1 0.02278607 -17.1427993781 -1.12E-02 634s 6 OT DIIS 0.80E-01 0.1 0.01360776 -17.1465227082 -3.72E-03 634s 7 OT DIIS 0.80E-01 0.1 0.00545675 -17.1474267131 -9.04E-04 634s 8 OT DIIS 0.80E-01 0.1 0.00285428 -17.1475727260 -1.46E-04 634s 9 OT DIIS 0.80E-01 0.1 0.00073553 -17.1476412243 -6.85E-05 634s 10 OT DIIS 0.80E-01 0.1 0.00031817 -17.1476476832 -6.46E-06 634s 11 OT DIIS 0.80E-01 0.1 0.00013750 -17.1476488446 -1.16E-06 634s 12 OT DIIS 0.80E-01 0.1 0.00004639 -17.1476490720 -2.27E-07 634s 13 OT DIIS 0.80E-01 0.1 0.00001940 -17.1476490961 -2.42E-08 634s 14 OT DIIS 0.80E-01 0.1 0.00001317 -17.1476490999 -3.79E-09 634s 15 OT DIIS 0.80E-01 0.1 0.00000563 -17.1476491006 -6.71E-10 634s 16 OT DIIS 0.80E-01 0.1 0.00000230 -17.1476491009 -2.81E-10 634s 17 OT DIIS 0.80E-01 0.1 0.00000125 -17.1476491009 -4.90E-11 634s 18 OT DIIS 0.80E-01 0.1 0.00000060 -17.1476491009 -1.65E-11 634s 19 OT DIIS 0.80E-01 0.1 0.00000028 -17.1476491009 -4.15E-12 634s 20 OT DIIS 0.80E-01 0.1 0.00000017 -17.1476491009 -6.36E-13 634s 21 OT DIIS 0.80E-01 0.1 0.00000007 -17.1476491009 -3.45E-13 634s 634s *** SCF run converged in 21 steps *** 634s 634s 634s Electronic density on regular grids: -7.9994982755 0.0005017245 634s Core density on regular grids: 8.0006543778 0.0006543778 634s Total charge density on r-space grids: 0.0011561023 634s Total charge density g-space grids: 0.0011561023 634s 634s Overlap energy of the core charge distribution: 0.00000006273741 634s Self energy of the core charge distribution: -44.34715499673765 634s Core Hamiltonian energy: 12.90815292812403 634s Hartree energy: 18.53340588836694 634s Exchange-correlation energy: -3.25574236661547 634s Hartree-Fock Exchange energy: -0.98631061682248 634s 634s Total energy: -17.14764910094722 634s 634s outer SCF iter = 1 RMS gradient = 0.67E-07 energy = -17.1476491009 634s outer SCF loop converged in 1 iterations or 21 steps 634s 634s 634s !-----------------------------------------------------------------------------! 634s Mulliken Population Analysis 634s 634s # Atom Element Kind Atomic population Net charge 634s 1 O 1 6.409436 -0.409436 634s 2 H 2 0.795280 0.204720 634s 3 H 2 0.795283 0.204717 634s # Total charge 8.000000 0.000000 634s 634s !-----------------------------------------------------------------------------! 634s 634s !-----------------------------------------------------------------------------! 634s Hirshfeld Charges 634s 634s #Atom Element Kind Ref Charge Population Net charge 634s 1 O 1 6.000 7.110 -1.110 634s 2 H 2 1.000 0.444 0.556 634s 3 H 2 1.000 0.444 0.556 634s 634s Total Charge 0.001 634s !-----------------------------------------------------------------------------! 634s 634s 634s RI-RPA section 634s -------------- 634s 634s Used number of processes per group: 1 634s Maximum allowed memory usage per MPI process: 200.00 MiB 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 6 cp_fm_diag_elpa_base 634s 5 cp_fm_diag_elpa 634s 4 eigensolver 634s 3 mp2_main 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[1859,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[64117,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[47013,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp.out 634s 634s Energy components [Hartree] Total Energy :: -15.649585662190 634s Band Energy :: -2.989073063848 634s Kinetic Energy :: 11.831248966102 634s Potential Energy :: -27.480834628292 634s Virial (-V/T) :: 2.322733187935 634s Core Energy :: -26.136662800541 634s XC Energy :: -3.154977323031 634s Coulomb Energy :: 13.642054461382 634s Total Pseudopotential Energy :: -38.002786079917 634s Local Pseudopotential Energy :: -39.292417857691 634s Nonlocal Pseudopotential Energy :: 1.289631777775 634s Confinement :: 0.348743132735 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.862569 -23.471689 634s 634s 1 1 4.000 -0.315984 -8.598359 634s 634s 634s Total Electron Density at R=0: 0.000625 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.147148E-02 -0.421727317871 634s 2 0.157098E-03 -0.421729551161 634s 3 0.196245E-07 -0.421729576905 634s 634s Energy components [Hartree] Total Energy :: -0.421729576905 634s Band Energy :: -0.187783985745 634s Kinetic Energy :: 0.476588596328 634s Potential Energy :: -0.898318173233 634s Virial (-V/T) :: 1.884892295272 634s Core Energy :: -0.480162322097 634s XC Energy :: -0.252039893580 634s Coulomb Energy :: 0.310472638772 634s Total Pseudopotential Energy :: -0.973405372468 634s Local Pseudopotential Energy :: -0.973405372468 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166544540437 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187784 -5.109862 634s 634s 634s Total Electron Density at R=0: 0.222991 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27949,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/MC/regtest/MC_QS.inp.out 634s MC| pmvol_box 1.000 634s MC| pmclus_box 1.000 634s MC| pmhmc 0.000 634s MC| pmhmc_box 1.000 634s MC| pmswap 0.000 634s MC| pmavbmc 0.000 634s MC| pmtraion 0.000 634s MC| pmtrans 0.000 634s MC| pmcltrans 0.000 634s MC| iupvolume 100 634s MC| nvirial 1000 634s MC| iuptrans 100 634s MC| iupcltrans 10000 634s MC| iprint 24 634s MC| ensemble TRADITIONAL 634s MC| pmswap_mol 1.0000 634s MC| pmavbmc_mol 1.0000 634s MC| pbias 0.5000 634s MC| pmtraion_mol 1.0000 634s MC| pmtrans_mol 1.0000 634s MC| pmrot_mol 1.0000 634s MC| eta [K] 0.0000 634s MC| rmbond [angstroms] 0.0740 634s MC| rmangle [degrees] 3.0000 634s MC| rmdihedral [degrees] 3.0000 634s MC| rmtrans [angstroms] 0.3800 634s MC| rmcltrans [angstroms] 1.0000 634s MC| rmrot [degrees] 26.0000 634s MC| AVBMC target atom 1 634s MC| AVBMC inner cutoff [ang] 1.0000 634s MC| AVBMC outer cutoff [ang] 5.0000 634s MC| Name of restart file: mc_restart_1 634s MC| Name of output coordinate file: MC_QS.inp.coordinates 634s MC| Name of output data file: MC_QS.inp.data 634s MC| Name of output molecules file: MC_QS.inp.molecules 634s MC| Name of output moves file: MC_QS.inp.moves 634s MC| Name of output energy file: MC_QS.inp.energy 634s MC| Name of output cell file: MC_QS.inp.cell 634s MC| Name of output displacement file: MC_QS.inp.max_displacements 634s MC| rmvolume [cubic angstroms] 0.500 634s MC| Temperature [K] 398.00 634s MC| Pressure [bar] 1.01300 634s MC| Rclus [ang] 1.00000 634s MC| The moves will not be biased, 634s MC| 8 moves will be attempted before a Quickstep energy calculation 634s MC| takes place. 634s MC| 16 swap insertions will be attempted per molecular swap move 634s 634s 634s Beginning the Monte Carlo calculation. 634s 634s 634s 634s Number of electrons: 24 634s Number of occupied orbitals: 12 634s Number of molecular orbitals: 12 634s 634s Number of orbital functions: 69 634s Number of independent orbital functions: 69 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 mc_run_ensemble 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[1786,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/MC/regtest/MC_QS_restart.inp.out 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s 634s ******************************** Begin BOX 1 ******************************* 634s 634s MC| Monte Carlo Protocol 634s MC| total number of steps 2 634s MC| pmvolume 1.000 634s MC| pmvol_box 1.000 634s MC| pmclus_box 1.000 634s MC| pmhmc 0.000 634s MC| pmhmc_box 1.000 634s MC| pmswap 0.000 634s MC| pmavbmc 0.000 634s MC| pmtraion 0.000 634s MC| pmtrans 0.000 634s MC| pmcltrans 0.000 634s MC| iupvolume 100 634s MC| nvirial 1000 634s MC| iuptrans 100 634s MC| iupcltrans 10000 634s MC| iprint 24 634s MC| ensemble TRADITIONAL 634s MC| pmswap_mol 1.0000 634s MC| pmavbmc_mol 1.0000 634s MC| pbias 0.5000 634s MC| pmtraion_mol 1.0000 634s MC| pmtrans_mol 1.0000 634s MC| pmrot_mol 1.0000 634s MC| eta [K] 0.0000 634s MC| rmbond [angstroms] 0.0740 634s MC| rmangle [degrees] 3.0000 634s MC| rmdihedral [degrees] 3.0000 634s MC| rmtrans [angstroms] 0.3800 634s MC| rmcltrans [angstroms] 1.0000 634s MC| rmrot [degrees] 26.0000 634s MC| AVBMC target atom 1 634s MC| AVBMC inner cutoff [ang] 1.0000 634s MC| AVBMC outer cutoff [ang] 5.0000 634s MC| Name of restart file: mc_restart_1 634s MC| Name of output coordinate file: MC_QS_restart.inp.coordinates 634s MC| Name of output data file: MC_QS_restart.inp.data 634s MC| Name of output molecules file: MC_QS_restart.inp.molecules 634s MC| Name of output moves file: MC_QS_restart.inp.moves 634s MC| Name of output energy file: MC_QS_restart.inp.energy 634s MC| Name of output cell file: MC_QS_restart.inp.cell 634s MC| Name of output displacement file: MC_QS_restart.inp.max_displacements 634s MC| rmvolume [cubic angstroms] 0.500 634s MC| Temperature [K] 398.00 634s MC| Pressure [bar] 1.01300 634s MC| Rclus [ang] 1.00000 634s MC| Initial data will be read from a restart file. 634s MC| The moves will not be biased, 634s MC| 8 moves will be attempted before a Quickstep energy calculation 634s MC| takes place. 634s MC| 16 swap insertions will be attempted per molecular swap move 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] The specified OLD file cannot be opened. It does not * 634s * \___/ exist. Data directory path: * 634s * | /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..///data * 634s * O/| * 634s * /| | * 634s * / \ common/cp_files.F:403 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 2 read_mc_restart 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14991,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/MC/regtest/MC_QS_cluster.inp.out 634s MC| iuptrans 50 634s MC| iupcltrans 10000 634s MC| iprint 1 634s MC| ensemble TRADITIONAL 634s MC| pmswap_mol 1.0000 634s MC| pmavbmc_mol 1.0000 634s MC| pbias 0.5000 634s MC| pmtraion_mol 1.0000 634s MC| pmtrans_mol 1.0000 634s MC| pmrot_mol 1.0000 634s MC| eta [K] 0.0000 634s MC| rmbond [angstroms] 0.0740 634s MC| rmangle [degrees] 3.0000 634s MC| rmdihedral [degrees] 3.0000 634s MC| rmtrans [angstroms] 4.3800 634s MC| rmcltrans [angstroms] 1.0000 634s MC| rmrot [degrees] 26.0000 634s MC| AVBMC target atom 1 634s MC| AVBMC inner cutoff [ang] 1.0000 634s MC| AVBMC outer cutoff [ang] 5.0000 634s MC| Name of restart file: mc_restart_1 634s MC| Name of output coordinate file: MC_QS_cluster.inp.coordinates 634s MC| Name of output data file: MC_QS_cluster.inp.data 634s MC| Name of output molecules file: MC_QS_cluster.inp.molecules 634s MC| Name of output moves file: MC_QS_cluster.inp.moves 634s MC| Name of output energy file: MC_QS_cluster.inp.energy 634s MC| Name of output cell file: MC_QS_cluster.inp.cell 634s MC| Name of output displacement file: MC_QS_cluster.inp.max_displacements 634s MC| rmvolume [cubic angstroms] 100.500 634s MC| Temperature [K] 350.00 634s MC| Pressure [bar] 1.01300 634s MC| Rclus [ang] 3.50000 634s MC| The moves will not be biased, 634s MC| A full energy calculation will be done at every step. 634s MC| 16 swap insertions will be attempted per molecular swap move 634s 634s 634s Beginning the Monte Carlo calculation. 634s 634s 634s 634s Number of electrons: 40 634s Number of occupied orbitals: 20 634s Number of molecular orbitals: 20 634s 634s Number of orbital functions: 90 634s Number of independent orbital functions: 90 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : DIIS : direct inversion 634s in the iterative subspace 634s using 7 DIIS vectors 634s safer DIIS on 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s stepsize : 0.15000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 cp_dbcsr_syevd 634s 7 subspace_eigenvalues_ks_dbcsr 634s 6 prepare_preconditioner 634s 5 init_scf_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 mc_run_ensemble 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[8334,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s Number of independent orbital functions: 36 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[16396,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s Number of independent orbital functions: 36 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27242,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 634s MEMORY| MemTotal 3987512 3987512 3987512 3987512 634s MEMORY| MemFree 1811880 1811880 1811880 1811880 634s MEMORY| Buffers 35240 35240 35240 35240 634s MEMORY| Cached 1599244 1599244 1599244 1599244 634s MEMORY| Slab 156132 156132 156132 156132 634s MEMORY| SReclaimable 87604 87604 87604 87604 634s MEMORY| MemLikelyFree 3533968 3533968 3533968 3533968 634s 634s 634s GENERATE| Preliminary Number of Bonds generated: 0 634s GENERATE| Achieved consistency in connectivity generation. 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 6 cp_fm_diag_elpa_base 634s 5 cp_fm_diag_elpa 634s 4 cp_fm_power 634s 3 init_scf_run 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[43350,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 634s MEMORY| MemTotal 3987512 3987512 3987512 3987512 634s MEMORY| MemFree 1884932 1884932 1884932 1884932 634s MEMORY| Buffers 35240 35240 35240 35240 634s MEMORY| Cached 1599392 1599392 1599392 1599392 634s MEMORY| Slab 156156 156156 156156 156156 634s MEMORY| SReclaimable 87612 87612 87612 87612 634s MEMORY| MemLikelyFree 3607176 3607176 3607176 3607176 634s 634s 634s GENERATE| Preliminary Number of Bonds generated: 0 634s GENERATE| Achieved consistency in connectivity generation. 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 6 cp_fm_diag_elpa_base 634s 5 cp_fm_diag_elpa 634s 4 cp_fm_power 634s 3 init_scf_run 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[58196,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s Number of independent orbital functions: 36 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[29838,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s Number of independent orbital functions: 36 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14825,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s Number of independent orbital functions: 36 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[63723,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 4 634s - Shell sets: 4 634s - Shells: 16 634s - Primitive Cartesian functions: 28 634s - Cartesian basis functions: 38 634s - Spherical basis functions: 36 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.200000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 36 634s 634s Number of orbital functions: 36 634s Number of independent orbital functions: 36 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[5170,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/DFTB/regtest-nonscc/h2o-32_1.inp.out 634s - Cartesian basis functions: 192 634s - Spherical basis functions: 192 634s Maximum angular momentum 1 634s 634s RI_HXC Basis: 634s Total number of - Shell sets: 0 634s - Shells: 128 634s - Primitive Cartesian functions: 0 634s - Cartesian basis functions: 192 634s - Spherical basis functions: 192 634s Maximum angular momentum 1 634s 634s AUX_FIT ADMM-Basis: 634s Total number of - Shell sets: 0 634s - Shells: 128 634s - Primitive Cartesian functions: 0 634s - Cartesian basis functions: 192 634s - Spherical basis functions: 192 634s Maximum angular momentum 1 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVE 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.480000 634s MD_PAR| Temperature [K] 330.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 634s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 634s MD_PAR| Energies 1 h2o-32_1-1.ener 634s MD_PAR| Dump 20 h2o-32_1-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 634s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 634s ROT| y 0.516887545082 0.566594202476 -0.641715104591 634s ROT| z 0.809011240430 -0.078236275968 0.582563213720 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 96 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 285 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 330.000000 634s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 256 634s Number of occupied orbitals: 128 634s Number of molecular orbitals: 128 634s 634s Number of orbital functions: 192 634s Number of independent orbital functions: 192 634s 634s Extrapolation method: initial_guess 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 do_nonscf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[19829,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/DFTB/regtest-nonscc/h2o-32_2.inp.out 634s Maximum angular momentum 1 634s 634s AUX_FIT ADMM-Basis: 634s Total number of - Shell sets: 0 634s - Shells: 128 634s - Primitive Cartesian functions: 0 634s - Cartesian basis functions: 192 634s - Spherical basis functions: 192 634s Maximum angular momentum 1 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVT 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.480000 634s MD_PAR| Temperature [K] 330.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 h2o-32_2-pos-1.xyz 634s MD_PAR| Velocities 1 h2o-32_2-vel-1.xyz 634s MD_PAR| Energies 1 h2o-32_2-1.ener 634s MD_PAR| Dump 20 h2o-32_2-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 634s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 634s ROT| y 0.516887545082 0.566594202476 -0.641715104591 634s ROT| z 0.809011240430 -0.078236275968 0.582563213720 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 96 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 285 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s THERMOSTAT| Thermostat information for PARTICLES 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 634s THERMOSTAT| End of thermostat information for PARTICLES 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 330.000000 634s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 634s 634s Number of electrons: 256 634s Number of occupied orbitals: 128 634s Number of molecular orbitals: 128 634s 634s Number of orbital functions: 192 634s Number of independent orbital functions: 192 634s 634s Extrapolation method: initial_guess 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 do_nonscf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[343,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/DFTB/regtest-nonscc/h2o-32_3.inp.out 634s MD_PAR| Ensemble type NPT_I 634s MD_PAR| Number of time steps 1 634s MD_PAR| Time step [fs] 0.480000 634s MD_PAR| Temperature [K] 330.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Pressure [bar] 1.000000 634s MD_PAR| Barostat time constant [fs] 300.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 h2o-32_3-pos-1.xyz 634s MD_PAR| Cell 1 h2o-32_3-1.cell 634s MD_PAR| Velocities 1 h2o-32_3-vel-1.xyz 634s MD_PAR| Energies 1 h2o-32_3-1.ener 634s MD_PAR| Dump 20 h2o-32_3-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 634s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 634s ROT| y 0.516887545082 0.566594202476 -0.641715104591 634s ROT| z 0.809011240430 -0.078236275968 0.582563213720 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 96 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 285 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s THERMOSTAT| Thermostat information for PARTICLES 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 634s THERMOSTAT| End of thermostat information for PARTICLES 634s 634s THERMOSTAT| Thermostat information for BAROSTAT 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 634s THERMOSTAT| End of thermostat information for BAROSTAT 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 330.000000 634s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 634s 634s Number of electrons: 256 634s Number of occupied orbitals: 128 634s Number of molecular orbitals: 128 634s 634s Number of orbital functions: 192 634s Number of independent orbital functions: 192 634s 634s Extrapolation method: initial_guess 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 do_nonscf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[38661,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/DFTB/regtest-nonscc/h2o-32_4.inp.out 634s MD_PAR| Ensemble type NPT_I 634s MD_PAR| Number of time steps 1 634s MD_PAR| Time step [fs] 0.480000 634s MD_PAR| Temperature [K] 330.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Pressure [bar] 1.000000 634s MD_PAR| Barostat time constant [fs] 300.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 h2o-32_4-pos-1.xyz 634s MD_PAR| Cell 1 h2o-32_4-1.cell 634s MD_PAR| Velocities 1 h2o-32_4-vel-1.xyz 634s MD_PAR| Energies 1 h2o-32_4-1.ener 634s MD_PAR| Dump 20 h2o-32_4-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 634s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 634s ROT| y 0.516887545082 0.566594202476 -0.641715104591 634s ROT| z 0.809011240430 -0.078236275968 0.582563213720 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 96 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 285 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s THERMOSTAT| Thermostat information for PARTICLES 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 634s THERMOSTAT| End of thermostat information for PARTICLES 634s 634s THERMOSTAT| Thermostat information for BAROSTAT 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 634s THERMOSTAT| End of thermostat information for BAROSTAT 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 330.000000 634s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 634s 634s Number of electrons: 256 634s Number of occupied orbitals: 128 634s Number of molecular orbitals: 128 634s 634s Number of orbital functions: 192 634s Number of independent orbital functions: 192 634s 634s Extrapolation method: initial_guess 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 do_nonscf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[11895,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/DFTB/regtest-nonscc/h2o-32_atprop.inp.out 634s 96 2 H 1 3.542000 2.615000 0.020000 1.0000 1.0079 634s 634s -------------------------------------------------------- 634s No outer SCF 634s 634s PW_GRID| Information for grid number 2 634s PW_GRID| Cutoff [a.u.] 1.0 634s PW_GRID| spherical cutoff: NO 634s PW_GRID| Bounds 1 -4 4 Points: 9 634s PW_GRID| Bounds 2 -4 4 Points: 9 634s PW_GRID| Bounds 3 -4 4 Points: 9 634s PW_GRID| Volume element (a.u.^3) 8.887 Volume (a.u.^3) 6478.7001 634s PW_GRID| Grid span FULLSPACE 634s 634s POISSON| Solver PERIODIC 634s POISSON| Periodicity XYZ 634s 634s RS_GRID| Information for grid number 2 634s RS_GRID| Bounds 1 -4 4 Points: 9 634s RS_GRID| Bounds 2 -4 4 Points: 9 634s RS_GRID| Bounds 3 -4 4 Points: 9 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVE 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.480000 634s MD_PAR| Temperature [K] 330.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 634s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 634s MD_PAR| Energies 1 h2o-32_1-1.ener 634s MD_PAR| Dump 20 h2o-32_1-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 634s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 634s ROT| y 0.516887545082 0.566594202476 -0.641715104591 634s ROT| z 0.809011240430 -0.078236275968 0.582563213720 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 96 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 285 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 330.000000 634s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 256 634s Number of occupied orbitals: 128 634s Number of molecular orbitals: 128 634s 634s Number of orbital functions: 192 634s Number of independent orbital functions: 192 634s 634s Extrapolation method: initial_guess 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 do_nonscf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[30369,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[58948,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 4 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[46506,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 4 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[672,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 8 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[12690,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 4 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[29993,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 8 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27414,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[40694,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[54388,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 10 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[25566,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp.out 634s 5 OT DIIS 0.80E-01 0.1 0.00000477 -17.2787816410 -3.18E-09 634s 6 OT DIIS 0.80E-01 0.1 0.00000133 -17.2787816412 -2.88E-10 634s 7 OT DIIS 0.80E-01 0.1 0.00000046 -17.2787816413 -2.11E-11 634s 8 OT DIIS 0.80E-01 0.1 0.00000011 -17.2787816413 -2.74E-12 634s 9 OT DIIS 0.80E-01 0.2 0.00000006 -17.2787816413 -9.24E-14 634s 634s *** SCF run converged in 9 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999995543 0.0000004457 634s Core density on regular grids: 7.9999999998 -0.0000000002 634s Total charge density on r-space grids: 0.0000004456 634s Total charge density g-space grids: 0.0000004456 634s 634s Overlap energy of the core charge distribution: 0.00000008696883 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 12.89593519284738 634s Hartree energy: 17.90921706661988 634s Exchange-correlation energy: -4.25104344178540 634s 634s Total energy: -17.27878164126414 634s 634s outer SCF iter = 2 RMS gradient = 0.64E-07 energy = -17.2787816413 634s outer SCF loop converged in 2 iterations or 19 steps 634s 634s 634s !-----------------------------------------------------------------------------! 634s Mulliken Population Analysis 634s 634s # Atom Element Kind Atomic population Net charge 634s 1 O 1 6.378410 -0.378410 634s 2 H 2 0.810795 0.189205 634s 3 H 2 0.810795 0.189205 634s # Total charge 8.000000 -0.000000 634s 634s !-----------------------------------------------------------------------------! 634s 634s !-----------------------------------------------------------------------------! 634s Hirshfeld Charges 634s 634s #Atom Element Kind Ref Charge Population Net charge 634s 1 O 1 6.000 7.109 -1.109 634s 2 H 2 1.000 0.440 0.560 634s 3 H 2 1.000 0.440 0.560 634s 634s Total Charge 0.012 634s !-----------------------------------------------------------------------------! 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s FUNCTIONAL| PBE: 634s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 634s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 634s KERNEL| LRI approximation of transition density 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 5 634s TDDFPT| Number of Davidson iterations 100 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 tddfpt_init_ground_state_mos 634s 5 tddfpt_init_mos 634s 4 tddfpt 634s 3 qs_energies_properties 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[17042,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp.out 634s Total charge density g-space grids: -0.0000577478 634s 634s 634s Core Hamiltonian energy: 12.8962028879 634s Hartree energy: 17.9088131813 634s Exchange-correlation energy: -4.2512644158 634s Coulomb (electron-electron) energy: 13.7348499421 634s Maximum deviation from MO S-orthonormality 0.1162E-14 634s Minimum/Maximum MO magnitude 0.5751E+00 0.9988E+00 634s 2 OT DIIS 0.80E-01 0.1 0.00000013 -17.2791388056 3.12E-07 634s 634s Trace(PS): 8.0000000000 634s Electronic density on regular grids: -8.0000581786 -0.0000581786 634s Core density on regular grids: 7.9999999998 -0.0000000002 634s Total charge density on r-space grids: -0.0000581788 634s Total charge density g-space grids: -0.0000581788 634s 634s 634s Core Hamiltonian energy: 12.8962028129 634s Hartree energy: 17.9088131507 634s Exchange-correlation energy: -4.2512645213 634s Coulomb (electron-electron) energy: 13.7348503997 634s Maximum deviation from MO S-orthonormality 0.1162E-14 634s Minimum/Maximum MO magnitude 0.5751E+00 0.9988E+00 634s 3 OT DIIS 0.80E-01 0.1 0.00000009 -17.2791390166 -2.11E-07 634s 634s *** SCF run converged in 3 steps *** 634s 634s 634s Electronic density on regular grids: -8.0000581786 -0.0000581786 634s Core density on regular grids: 7.9999999998 -0.0000000002 634s Total charge density on r-space grids: -0.0000581788 634s Total charge density g-space grids: -0.0000581788 634s 634s Overlap energy of the core charge distribution: 0.00000008696883 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 12.89620281287900 634s Hartree energy: 17.90881315074859 634s Exchange-correlation energy: -4.25126452129826 634s Coulomb Electron-Electron Interaction Energy 634s - Already included in the total Hartree term 13.73485039970966 634s 634s Total energy: -17.27913901661667 634s 634s outer SCF iter = 3 RMS gradient = 0.90E-07 energy = -17.2791390166 634s outer SCF loop converged in 3 iterations or 23 steps 634s 634s 634s The electron density is written in cube file format to the file: 634s 634s h2o-ELECTRON_DENSITY-1_0.cube 634s 634s Lanczos converged: T threshold: 0.100E-02 634s Est. extremal eigenvalues: 0.341E+01 0.123E-01 634s Est. condition number : 0.277E+03 634s 634s Order= 3 634s NS sqrt iter 1 1.00000000 0.871E+00 0.001 56.368 634s NS sqrt iter 2 1.00000000 0.535E+00 0.003 37.022 634s NS sqrt iter 3 1.00000000 0.307E+00 0.004 26.483 634s NS sqrt iter 4 1.00000000 0.212E+00 0.001 90.206 634s NS sqrt iter 5 1.00000000 0.883E-01 0.003 29.376 634s NS sqrt iter 6 1.00000000 0.684E-02 0.003 29.470 634s NS sqrt iter 7 1.00000000 0.433E-05 0.001 84.634 634s NS sqrt iter 8 1.00000000 0.776E-15 0.002 24.537 634s Symmetrizing Results 634s Final NS sqrt iter 8 1.00000000 0.856E-15 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 energy_windows 634s 5 write_mo_free_results 634s 4 write_available_results 634s 3 scf_post_calculation_gpw 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[65404,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-lri/h2o_hfxlr.inp.out 634s Exchange-correlation energy: -4.25116143134530 634s 634s Total energy: -17.27768689405200 634s 634s outer SCF iter = 1 RMS gradient = 0.41E-03 energy = -17.2776868941 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : DIIS : direct inversion 634s in the iterative subspace 634s using 7 DIIS vectors 634s safer DIIS on 634s Preconditioner : FULL_SINGLE_INVERSE : inversion of 634s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 634s Precond_solver : DEFAULT 634s stepsize : 0.08000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.3 0.00023257 -17.2776885002 -1.61E-06 634s 2 OT DIIS 0.80E-01 0.2 0.00015457 -17.2776888292 -3.29E-07 634s 3 OT DIIS 0.80E-01 0.1 0.00003580 -17.2776890950 -2.66E-07 634s 4 OT DIIS 0.80E-01 0.1 0.00001637 -17.2776891080 -1.31E-08 634s 5 OT DIIS 0.80E-01 0.1 0.00000470 -17.2776891109 -2.92E-09 634s 6 OT DIIS 0.80E-01 0.2 0.00000142 -17.2776891112 -2.69E-10 634s 7 OT DIIS 0.80E-01 0.1 0.00000046 -17.2776891112 -2.41E-11 634s 8 OT DIIS 0.80E-01 0.1 0.00000011 -17.2776891112 -2.74E-12 634s 9 OT DIIS 0.80E-01 0.1 0.00000007 -17.2776891112 -9.24E-14 634s 634s *** SCF run converged in 9 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999996970 0.0000003030 634s Core density on regular grids: 8.0000000000 0.0000000000 634s Total charge density on r-space grids: 0.0000003031 634s Total charge density g-space grids: 0.0000003031 634s 634s Overlap energy of the core charge distribution: 0.00000008696883 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 12.89743398519079 634s Hartree energy: 17.90900179530364 634s Exchange-correlation energy: -4.25123443277987 634s 634s Total energy: -17.27768911123144 634s 634s outer SCF iter = 2 RMS gradient = 0.65E-07 energy = -17.2776891112 634s outer SCF loop converged in 2 iterations or 19 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s KERNEL| Long range HFX approximation 634s KERNEL| LRI approximation of transition density 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 100 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 tddfpt_init_ground_state_mos 634s 5 tddfpt_init_mos 634s 4 tddfpt 634s 3 qs_energies_properties 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[37083,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-lri/h2o_t01.inp.out 634s Hartree energy: 17.97994652455571 634s Exchange-correlation energy: -3.26650924429561 634s Hartree-Fock Exchange energy: -0.98982587440667 634s 634s Total energy: -17.23300317405214 634s 634s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : DIIS : direct inversion 634s in the iterative subspace 634s using 7 DIIS vectors 634s safer DIIS on 634s Preconditioner : FULL_SINGLE_INVERSE : inversion of 634s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 634s Precond_solver : DEFAULT 634s stepsize : 0.08000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.2 0.00002264 -17.2330032078 -3.38E-08 634s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 634s 3 OT DIIS 0.80E-01 0.1 0.00000348 -17.2330032147 -3.62E-09 634s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 634s 5 OT DIIS 0.80E-01 0.1 0.00000069 -17.2330032149 -2.31E-11 634s 634s *** SCF run converged in 5 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999989495 0.0000010505 634s Core density on regular grids: 8.0000000661 0.0000000661 634s Total charge density on r-space grids: 0.0000011167 634s Total charge density g-space grids: 0.0000011167 634s 634s Overlap energy of the core charge distribution: 0.00000008696883 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 12.87627358536753 634s Hartree energy: 17.97995960976002 634s Exchange-correlation energy: -3.26651689459284 634s Hartree-Fock Exchange energy: -0.98982905644109 634s 634s Total energy: -17.23300321485238 634s 634s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 634s outer SCF loop converged in 2 iterations or 15 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s KERNEL| Short range HFX approximation 634s KERNEL| Long range HFX approximation 634s KERNEL| LRI approximation of transition density 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 100 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 tddfpt_init_ground_state_mos 634s 5 tddfpt_init_mos 634s 4 tddfpt 634s 3 qs_energies_properties 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[56114,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-tddfpt-lri/h2o_t02.inp.out 634s Hartree energy: 17.97994652455570 634s Exchange-correlation energy: -3.26650924429561 634s Hartree-Fock Exchange energy: -0.98982587440667 634s 634s Total energy: -17.23300317405214 634s 634s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : DIIS : direct inversion 634s in the iterative subspace 634s using 7 DIIS vectors 634s safer DIIS on 634s Preconditioner : FULL_SINGLE_INVERSE : inversion of 634s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 634s Precond_solver : DEFAULT 634s stepsize : 0.08000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------./do_regtest: line 1154: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..///tools/regtesting/timings.py: No such file or directory 634s ------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT DIIS 0.80E-01 0.2 0.00002264 -17.2330032078 -3.38E-08 634s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 634s 3 OT DIIS 0.80E-01 0.1 0.00000348 -17.2330032147 -3.62E-09 634s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 634s 5 OT DIIS 0.80E-01 0.1 0.00000069 -17.2330032149 -2.31E-11 634s 634s *** SCF run converged in 5 steps *** 634s 634s 634s Electronic density on regular grids: -7.9999989495 0.0000010505 634s Core density on regular grids: 8.0000000661 0.0000000661 634s Total charge density on r-space grids: 0.0000011167 634s Total charge density g-space grids: 0.0000011167 634s 634s Overlap energy of the core charge distribution: 0.00000008696883 634s Self energy of the core charge distribution: -43.83289054591484 634s Core Hamiltonian energy: 12.87627358536753 634s Hartree energy: 17.97995960976003 634s Exchange-correlation energy: -3.26651689459284 634s Hartree-Fock Exchange energy: -0.98982905644109 634s 634s Total energy: -17.23300321485238 634s 634s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 634s outer SCF loop converged in 2 iterations or 15 steps 634s 634s 634s ******************************************************************************* 634s ** ** 634s ** ######## ####### ####### ######## ####### ######## ** 634s ** ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ###### ####### ## ** 634s ** ## ## ## ## ## ## ## ## ** 634s ** ## ####### ####### ## ## ## ** 634s ** ** 634s ******************************************************************************* 634s KERNEL| FULL 634s KERNEL| Short range HFX approximation 634s KERNEL| Long range HFX approximation 634s KERNEL| LRI approximation of transition density 634s KERNEL| Spin symmetry of excitations Singlet 634s TDDFPT| Number of states calculated 2 634s TDDFPT| Number of Davidson iterations 100 634s TDDFPT| Davidson iteration convergence 0.367E-08 634s TDDFPT| Max. number of Krylov space vectors 5000 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 tddfpt_init_ground_state_mos 634s 5 tddfpt_init_mos 634s 4 tddfpt 634s 3 qs_energies_properties 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[61246,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out 634s 634s Total Electron Density at R=0: 0.000700 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 154 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 292 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[46101,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 173 634s 634s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 634s *** requested without use of a truncated or shortrange potential. This *** 634s *** may lead to unphysical total energies. Use a truncated potential to *** 634s *** avoid possible problems. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 1 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[31680,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 173 634s 634s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 634s *** requested without use of a truncated or shortrange potential. This *** 634s *** may lead to unphysical total energies. Use a truncated potential to *** 634s *** avoid possible problems. *** 634s 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Number of periodic image cells considered: 1 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[63914,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 4 3.500 1.143 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 3 3.500 0.857 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 148 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908685 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 286 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[52069,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp.out 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 4 3.500 1.143 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 3 3.500 0.857 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 148 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908685 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 286 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[1694,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp.out 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 4 3.500 1.143 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 3 3.500 0.857 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 148 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908685 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 286 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[32266,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp.out 634s 1 0 2.000 -0.854537 -23.253146 634s 634s 1 1 4.000 -0.316209 -8.604478 634s 634s 634s Total Electron Density at R=0: 0.000700 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.149078E-02 -0.421768119659 634s 2 0.158985E-03 -0.421770410464 634s 3 0.201232E-07 -0.421770436813 634s 634s Energy components [Hartree] Total Energy :: -0.421770436813 634s Band Energy :: -0.187876005204 634s Kinetic Energy :: 0.476369521487 634s Potential Energy :: -0.898139958300 634s Virial (-V/T) :: 1.885385016858 634s Core Energy :: -0.480186100695 634s XC Energy :: -0.251990234358 634s Coulomb Energy :: 0.310405898241 634s Total Pseudopotential Energy :: -0.973216066998 634s Local Pseudopotential Energy :: -0.973216066998 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.166604448159 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.187876 -5.112366 634s 634s 634s Total Electron Density at R=0: 0.222832 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 8.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 147 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 285 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[22294,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_1.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27485,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_2.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[4881,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_3.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[41533,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_4.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[41514,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_5.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[48272,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_6.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[16713,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_7.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[61864,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_8.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[23250,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/htest_9.inp.out 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[33082,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_1.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27911,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_2.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[55652,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_3.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[25099,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_4.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[51158,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_5.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[58669,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_6.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[45467,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_7.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[17220,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_8.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[59820,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hirshfeld/hlsd_9.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 4 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Spin 2 634s 634s Number of electrons: 3 634s Number of occupied orbitals: 3 634s Number of molecular orbitals: 3 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27907,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gpw-2-1/H2O-2.inp.out 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVT 634s MD_PAR| Number of time steps 3 634s MD_PAR| Time step [fs] 0.100000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 H2O-2-pos-1.xyz 634s MD_PAR| Velocities 1 H2O-2-vel-1.xyz 634s MD_PAR| Energies 1 H2O-2-1.ener 634s MD_PAR| Dump 20 H2O-2-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 634s ROT| x -0.000000000000 0.000000000000 1.000000000000 634s ROT| y 1.000000000000 0.000000000000 0.000000000000 634s ROT| z 0.000000000000 1.000000000000 0.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 3 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 6 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s THERMOSTAT| Thermostat information for PARTICLES 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.475022301493E-03 634s THERMOSTAT| End of thermostat information for PARTICLES 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 300.000000 634s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[9326,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gpw-2-1/H2O-3.inp.out 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVT 634s MD_PAR| Number of time steps 3 634s MD_PAR| Time step [fs] 0.100000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 H2O-3-pos-1.xyz 634s MD_PAR| Velocities 1 H2O-3-vel-1.xyz 634s MD_PAR| Energies 1 H2O-3-1.ener 634s MD_PAR| Dump 20 H2O-3-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 634s ROT| x -0.000000000000 0.000000000000 1.000000000000 634s ROT| y 1.000000000000 0.000000000000 0.000000000000 634s ROT| z 0.000000000000 1.000000000000 0.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 3 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 0 634s DOF| Degrees of freedom 9 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s THERMOSTAT| Thermostat information for PARTICLES 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.427520071344E-02 634s THERMOSTAT| End of thermostat information for PARTICLES 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 300.000000 634s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[26284,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gpw-2-1/H2O-4.inp.out 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVT 634s MD_PAR| Number of time steps 3 634s MD_PAR| Time step [fs] 0.100000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 H2O-4-pos-1.xyz 634s MD_PAR| Velocities 1 H2O-4-vel-1.xyz 634s MD_PAR| Energies 1 H2O-4-1.ener 634s MD_PAR| Dump 20 H2O-4-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 634s ROT| x -0.000000000000 0.000000000000 1.000000000000 634s ROT| y 1.000000000000 0.000000000000 0.000000000000 634s ROT| z 0.000000000000 1.000000000000 0.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 3 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 0 634s DOF| Degrees of freedom 9 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s THERMOSTAT| Thermostat information for PARTICLES 634s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 634s THERMOSTAT| Nose-Hoover-Chain length 3 634s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 634s THERMOSTAT| Order of Yoshida integrator 3 634s THERMOSTAT| Number of multiple time steps 2 634s THERMOSTAT| Initial potential energy 0.000000000000E+00 634s THERMOSTAT| Initial kinetic energy 0.142506690448E-02 634s THERMOSTAT| End of thermostat information for PARTICLES 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 300.000000 634s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[29128,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gpw-2-1/ZrO.inp.out 634s Local Pseudopotential Energy :: -39.522372330173 634s Nonlocal Pseudopotential Energy :: 1.305253511666 634s Confinement :: 0.345035358268 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.854038 -23.239545 634s 634s 1 1 4.000 -0.318521 -8.667392 634s 634s 634s Total Electron Density at R=0: 0.000667 634s 634s Guess for atomic kind: Zr 634s 634s Electronic structure 634s Total number of core electrons 28.00 634s Total number of valence electrons 12.00 634s Total number of electrons 40.00 634s Multiplicity not specified 634s S [ 2.00 2.00 2.00] 2.00 2.00 634s P [ 6.00 6.00] 6.00 634s D [ 10.00] 2.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.326907 -46.767745338272 634s 2 0.870104E-01 -46.777326256250 634s 3 0.410901E-02 -46.778273839709 634s 4 0.273594E-04 -46.778277287650 634s 5 0.713459E-07 -46.778277287775 634s 634s Energy components [Hartree] Total Energy :: -46.778277287775 634s Band Energy :: -11.748348353510 634s Kinetic Energy :: 14.727454911760 634s Potential Energy :: -61.505732199535 634s Virial (-V/T) :: 4.176263486668 634s Core Energy :: -77.965312007774 634s XC Energy :: -5.570633118324 634s Coulomb Energy :: 36.757667838323 634s Total Pseudopotential Energy :: -92.806566327031 634s Local Pseudopotential Energy :: -96.803109115871 634s Nonlocal Pseudopotential Energy :: 3.996542788841 634s Confinement :: 1.137994074966 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -2.025682 -55.121602 634s 2 0 2.000 -0.136168 -3.705316 634s 634s 1 1 6.000 -1.198036 -32.600205 634s 634s 1 2 2.000 -0.118218 -3.216877 634s 634s 634s Total Electron Density at R=0: 0.000073 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 18 19.313 0.932 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[42758,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-polar/H2O_md_polar.inp.out 634s max_scf: 30 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVE 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 298.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 H2O_md_polar-pos-1.xyz 634s MD_PAR| Velocities 1 H2O_md_polar-vel-1.xyz 634s MD_PAR| Energies 1 H2O_md_polar-1.ener 634s MD_PAR| Dump 1 H2O_md_polar-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 4.12867830046E+03 7.74007471451E+03 1.18687530150E+04 634s ROT| x -0.000000000000 0.000000000000 1.000000000000 634s ROT| y 1.000000000000 0.000000000000 0.000000000000 634s ROT| z 0.000000000000 1.000000000000 0.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 3 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 6 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 298.000000 634s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[47836,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.497774E-02 -0.440470777904 634s 2 0.516238E-03 -0.440493795729 634s 3 0.307719E-06 -0.440494045738 634s 634s Energy components [Hartree] Total Energy :: -0.440494045738 634s Band Energy :: -0.215736329693 634s Kinetic Energy :: 0.456830357587 634s Potential Energy :: -0.897324403325 634s Virial (-V/T) :: 1.964239872464 634s Core Energy :: -0.495481664059 634s XC Energy :: -0.243712072051 634s Coulomb Energy :: 0.298699690372 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.215736 -5.870484 634s 634s 634s Total Electron Density at R=0: 0.262281 634s 634s Guess for atomic kind: H_LINK 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.497774E-02 -0.440470777904 634s 2 0.516238E-03 -0.440493795729 634s 3 0.307719E-06 -0.440494045738 634s 634s Energy components [Hartree] Total Energy :: -0.440494045738 634s Band Energy :: -0.215736329693 634s Kinetic Energy :: 0.456830357587 634s Potential Energy :: -0.897324403325 634s Virial (-V/T) :: 1.964239872464 634s Core Energy :: -0.495481664059 634s XC Energy :: -0.243712072051 634s Coulomb Energy :: 0.298699690372 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.215736 -5.870484 634s 634s 634s Total Electron Density at R=0: 0.262281 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 34 34.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[43205,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out 634s ** Calculation Started.. ** 634s ******************************************************************************* 634s ******************************************************************************* 634s 634s Translating the system in order to center the QM fragment in the QM box. 634s 634s 634s MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Element X Y Z Z(eff) Mass 634s 1 1 C 6 5.241500 6.537000 3.963500 4.0000 12.0107 634s 2 1 C 6 4.758500 5.854000 5.147500 4.0000 12.0107 634s 3 1 C 6 5.241500 4.487000 5.147500 4.0000 12.0107 634s 4 1 C 6 4.758500 3.803000 6.331500 4.0000 12.0107 634s 5 2 H 1 6.330500 6.537000 3.963500 1.0000 1.0079 634s 6 2 H 1 4.878500 7.564000 3.963500 1.0000 1.0079 634s 7 2 H 1 5.121500 6.367000 6.036500 1.0000 1.0079 634s 8 2 H 1 3.669500 5.854000 5.147500 1.0000 1.0079 634s 9 2 H 1 6.330500 4.487000 5.147500 1.0000 1.0079 634s 10 2 H 1 4.878500 3.973000 4.258500 1.0000 1.0079 634s 11 2 H 1 5.121500 4.317000 7.220500 1.0000 1.0079 634s 12 2 H 1 3.669500 3.803000 6.331500 1.0000 1.0079 634s 13 3 H 1 4.758500 5.854000 2.779500 1.0000 1.0079 634s 14 3 H 1 5.241500 2.436000 6.331500 1.0000 1.0079 634s 634s 634s 634s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Name X Y Z q(eff) Mass 634s 1 1 CTL3 5.241500 8.588000 0.411500 0.0000 12.0107 634s 2 2 HAL3 6.330500 8.588000 0.411500 0.0000 1.0079 634s 3 2 HAL3 4.878500 9.615000 0.411500 0.0000 1.0079 634s 4 2 HAL3 4.878500 8.075000 -0.477500 0.0000 1.0079 634s 5 3 CTL2 4.758500 7.904000 1.595500 0.0000 12.0107 634s 6 4 HAL2 5.121500 8.418000 2.484500 0.0000 1.0079 634s 7 4 HAL2 3.669500 7.904000 1.595500 0.0000 1.0079 634s 8 3 CTL2 5.241500 6.537000 1.595500 0.0000 12.0107 634s 9 4 HAL2 6.330500 6.537000 1.595500 0.0000 1.0079 634s 10 4 HAL2 4.878500 6.024000 0.706500 0.0000 1.0079 634s 11 5 _LNK1_Q 4.758500 5.854000 2.779500 0.0000 12.0107 634s 12 4 HAL2 5.121500 4.827000 2.779500 0.0000 1.0079 634s 13 4 HAL2 3.669500 5.854000 2.779500 0.0000 1.0079 634s 14 6 _QM_CTL 5.241500 6.537000 3.963500 0.0000 12.0107 634s 15 7 _QM_HAL 6.330500 6.537000 3.963500 0.0000 1.0079 634s 16 7 _QM_HAL 4.878500 7.564000 3.963500 0.0000 1.0079 634s 17 6 _QM_CTL 4.758500 5.854000 5.147500 0.0000 12.0107 634s 18 7 _QM_HAL 5.121500 6.367000 6.036500 0.0000 1.0079 634s 19 7 _QM_HAL 3.669500 5.854000 5.147500 0.0000 1.0079 634s 20 6 _QM_CTL 5.241500 4.487000 5.147500 0.0000 12.0107 634s 21 7 _QM_HAL 6.330500 4.487000 5.147500 0.0000 1.0079 634s 22 7 _QM_HAL 4.878500 3.973000 4.258500 0.0000 1.0079 634s 23 6 _QM_CTL 4.758500 3.803000 6.331500 0.0000 12.0107 634s 24 7 _QM_HAL 5.121500 4.317000 7.220500 0.0000 1.0079 634s 25 7 _QM_HAL 3.669500 3.803000 6.331500 0.0000 1.0079 634s 26 8 _LNK2_Q 5.241500 2.436000 6.331500 0.0000 12.0107 634s 27 4 HAL2 6.330500 2.436000 6.331500 0.0000 1.0079 634s 28 4 HAL2 4.878500 1.923000 5.441500 0.0000 1.0079 634s 29 3 CTL2 4.758500 1.753000 7.515500 0.0000 12.0107 634s 30 4 HAL2 5.121500 2.266000 8.404500 0.0000 1.0079 634s 31 4 HAL2 3.669500 1.753000 7.515500 0.0000 1.0079 634s 32 1 CTL3 5.241500 0.386000 7.515500 0.0000 12.0107 634s 33 2 HAL3 6.330500 0.386000 7.515500 0.0000 1.0079 634s 34 2 HAL3 4.905500 -0.090000 8.338500 0.0000 1.0079 634s 35 2 HAL3 4.878500 -0.128000 6.625500 0.0000 1.0079 634s 634s 634s BFGS| Use rational function optimization for step estimation: NO 634s BFGS| Use model Hessian for initial guess: YES 634s BFGS| Restart Hessian: NO 634s BFGS| Trust radius: 0.472 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 5 cp_fm_diag_elpa_base 634s 4 cp_fm_diag_elpa 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[45259,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp.out 634s 477 1 Si 17.504075 12.073175 14.788625 0.0000 28.0855 634s 478 1 Si 20.219525 14.788625 14.788625 0.0000 28.0855 634s 479 1 Si 17.504075 14.788625 17.504075 0.0000 28.0855 634s 480 1 Si 20.219525 12.073175 17.504075 0.0000 28.0855 634s 481 1 Si 16.146350 16.146350 -2.861800 0.0000 28.0855 634s 482 1 Si 16.146350 18.861800 -0.146350 0.0000 28.0855 634s 483 1 Si 18.861800 16.146350 -0.146350 0.0000 28.0855 634s 484 1 Si 18.861800 18.861800 -2.861800 0.0000 28.0855 634s 485 1 Si 17.504075 17.504075 -1.504075 0.0000 28.0855 634s 486 1 Si 20.219525 20.219525 -1.504075 0.0000 28.0855 634s 487 1 Si 17.504075 20.219525 1.211375 0.0000 28.0855 634s 488 1 Si 20.219525 17.504075 1.211375 0.0000 28.0855 634s 489 1 Si 16.146350 16.146350 2.569100 0.0000 28.0855 634s 490 1 Si 16.146350 18.861800 5.284550 0.0000 28.0855 634s 491 1 Si 18.861800 16.146350 5.284550 0.0000 28.0855 634s 492 1 Si 18.861800 18.861800 2.569100 0.0000 28.0855 634s 493 1 Si 17.504075 17.504075 3.926825 0.0000 28.0855 634s 494 1 Si 20.219525 20.219525 3.926825 0.0000 28.0855 634s 495 1 Si 17.504075 20.219525 6.642275 0.0000 28.0855 634s 496 1 Si 20.219525 17.504075 6.642275 0.0000 28.0855 634s 497 1 Si 16.146350 16.146350 8.000000 0.0000 28.0855 634s 498 1 Si 16.146350 18.861800 10.715450 0.0000 28.0855 634s 499 1 Si 18.861800 16.146350 10.715450 0.0000 28.0855 634s 500 1 Si 18.861800 18.861800 8.000000 0.0000 28.0855 634s 501 1 Si 17.504075 17.504075 9.357725 0.0000 28.0855 634s 502 1 Si 20.219525 20.219525 9.357725 0.0000 28.0855 634s 503 1 Si 17.504075 20.219525 12.073175 0.0000 28.0855 634s 504 1 Si 20.219525 17.504075 12.073175 0.0000 28.0855 634s 505 1 Si 16.146350 16.146350 13.430900 0.0000 28.0855 634s 506 1 Si 16.146350 18.861800 16.146350 0.0000 28.0855 634s 507 1 Si 18.861800 16.146350 16.146350 0.0000 28.0855 634s 508 1 Si 18.861800 18.861800 13.430900 0.0000 28.0855 634s 509 1 Si 17.504075 17.504075 14.788625 0.0000 28.0855 634s 510 1 Si 20.219525 20.219525 14.788625 0.0000 28.0855 634s 511 1 Si 17.504075 20.219525 17.504075 0.0000 28.0855 634s 512 1 Si 20.219525 17.504075 17.504075 0.0000 28.0855 634s 634s 634s Number of electrons: 176 634s Number of occupied orbitals: 88 634s Number of molecular orbitals: 88 634s 634s Number of orbital functions: 176 634s Number of independent orbital functions: 176 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : NONE 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.20000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 1 OT CG 0.15E+00 0.0 0.02502959 -101.8304279481 -1.02E+02 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 14 cp_fm_diag_elpa_base 634s 13 cp_fm_diag_elpa 634s 12 cp_dbcsr_syevd 634s 11 qs_ot_p2m_diag 634s 10 qs_ot_get_p 634s 9 ot_scf_mini 634s 8 qs_scf_loop_do_ot 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[27435,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp.out 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 4 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_SINGLE : diagonalization based 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.20000000 634s ortho_irac : POLY irac_degree : 4 634s max_irac : 50 eps_irac : 0.10000E-09 634s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 634s on_the_fly_loc : F 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 make_full_single 634s 6 make_preconditioner 634s 5 prepare_preconditioner 634s 4 init_scf_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[55935,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-ot-refine-3/o2_ot_refine_4.inp.out 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 1 634s - Atoms: 2 634s - Shell sets: 4 634s - Shells: 10 634s - Primitive Cartesian functions: 10 634s - Cartesian basis functions: 28 634s - Spherical basis functions: 26 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 4 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Spin 1 634s 634s Number of electrons: 7 634s Number of occupied orbitals: 7 634s Number of molecular orbitals: 7 634s 634s Spin 2 634s 634s Number of electrons: 5 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 5 634s 634s Number of orbital functions: 26 634s Number of independent orbital functions: 26 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_SINGLE : diagonalization based 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.20000000 634s ortho_irac : POLY irac_degree : 4 634s max_irac : 50 eps_irac : 0.10000E-09 634s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 634s on_the_fly_loc : F 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 make_full_single 634s 6 make_preconditioner 634s 5 prepare_preconditioner 634s 4 init_scf_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[1976,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-md-lgvregion/langevin_regions-1.inp.out 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s LD| Parameters for Langevin dynamics 634s LD| Gamma [1/fs] 1.000E-02 634s LD| Noisy Gamma [1/fs] 0.000E+00 634s LD| Shadow Gamma [1/fs] 0.000E+00 634s LD| Variance [a.u.] 9.500E-06 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type LANGEVIN 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 langevin_regions-1-pos-1.xyz 634s MD_PAR| Velocities 1 langevin_regions-1-vel-1.xyz 634s MD_PAR| Energies 1 langevin_regions-1-1.ener 634s MD_PAR| Dump 20 langevin_regions-1-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 634s ROT| x 1.000000000000 0.000000000000 0.000000000000 634s ROT| y -0.000000000000 1.000000000000 0.000000000000 634s ROT| z 0.000000000000 -0.000000000000 1.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 6 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 15 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 13826654.601093 634s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 16 634s Number of occupied orbitals: 8 634s Number of molecular orbitals: 8 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[28247,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-md-lgvregion/langevin_regions-2.inp.out 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s LD| Parameters for Langevin dynamics 634s LD| Gamma [1/fs] 1.000E-02 634s LD| Noisy Gamma [1/fs] 0.000E+00 634s LD| Shadow Gamma [1/fs] 0.000E+00 634s LD| Variance [a.u.] 9.500E-06 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type LANGEVIN 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 langevin_regions-2-pos-1.xyz 634s MD_PAR| Velocities 1 langevin_regions-2-vel-1.xyz 634s MD_PAR| Energies 1 langevin_regions-2-1.ener 634s MD_PAR| Dump 20 langevin_regions-2-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 634s ROT| x 1.000000000000 0.000000000000 0.000000000000 634s ROT| y -0.000000000000 1.000000000000 0.000000000000 634s ROT| z 0.000000000000 -0.000000000000 1.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 6 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 15 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 13826654.601093 634s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 16 634s Number of occupied orbitals: 8 634s Number of molecular orbitals: 8 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[49153,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-md-lgvregion/langevin_regions-3.inp.out 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s LD| Parameters for Langevin dynamics 634s LD| Gamma [1/fs] 1.000E-02 634s LD| Noisy Gamma [1/fs] 0.000E+00 634s LD| Shadow Gamma [1/fs] 0.000E+00 634s LD| Variance [a.u.] 9.500E-06 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type LANGEVIN 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 langevin_regions-3-pos-1.xyz 634s MD_PAR| Velocities 1 langevin_regions-3-vel-1.xyz 634s MD_PAR| Energies 1 langevin_regions-3-1.ener 634s MD_PAR| Dump 20 langevin_regions-3-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 634s ROT| x 1.000000000000 0.000000000000 0.000000000000 634s ROT| y -0.000000000000 1.000000000000 0.000000000000 634s ROT| z 0.000000000000 -0.000000000000 1.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 6 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 15 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 13826654.601093 634s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 16 634s Number of occupied orbitals: 8 634s Number of molecular orbitals: 8 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[17335,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-md-lgvregion/langevin_regions-4.inp.out 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s LD| Parameters for Langevin dynamics 634s LD| Gamma [1/fs] 1.000E-02 634s LD| Noisy Gamma [1/fs] 0.000E+00 634s LD| Shadow Gamma [1/fs] 0.000E+00 634s LD| Variance [a.u.] 9.500E-06 634s 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type LANGEVIN 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Constraints activated 634s MD_PAR| Tolerance for shake 0.000001 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 langevin_regions-4-pos-1.xyz 634s MD_PAR| Velocities 1 langevin_regions-4-vel-1.xyz 634s MD_PAR| Energies 1 langevin_regions-4-1.ener 634s MD_PAR| Dump 20 langevin_regions-4-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 634s ROT| x 1.000000000000 0.000000000000 0.000000000000 634s ROT| y -0.000000000000 1.000000000000 0.000000000000 634s ROT| z 0.000000000000 -0.000000000000 1.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 6 634s DOF| Number of intramolecular constraints 9 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 6 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] -0.000000 634s MD_VEL| COM velocity 0.2000000000 0.0000000000 0.0000000000 634s 634s Number of electrons: 16 634s Number of occupied orbitals: 8 634s Number of molecular orbitals: 8 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 eigensolver 634s 7 qs_scf_new_mos 634s 6 scf_env_do_scf_inner_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[51279,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QMMM/QS/regtest-4/acn-qmmm-re.inp.out 634s Extrapolation method: initial_guess 634s 634s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 634s and electronic configurations assigned to each atomic kind 634s 634s Guess for atomic kind: Cl 634s 634s Electronic structure 634s Total number of core electrons 10.00 634s Total number of valence electrons 7.00 634s Total number of electrons 17.00 634s Multiplicity not specified 634s S [ 2.00 2.00] 2.00 634s P [ 6.00] 5.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.345173E-01 -14.777315788984 634s 2 0.161346E-01 -14.777412910040 634s 3 0.218800E-02 -14.777490704893 634s 4 0.173505E-04 -14.777492192741 634s 5 0.157521E-07 -14.777492192829 634s 634s Energy components [Hartree] Total Energy :: -14.777492192829 634s Band Energy :: -2.975602368747 634s Kinetic Energy :: 5.567557638790 634s Potential Energy :: -20.345049831619 634s Virial (-V/T) :: 3.654214496114 634s Core Energy :: -24.680659830341 634s XC Energy :: -2.742629685171 634s Coulomb Energy :: 12.645797322683 634s Total Pseudopotential Energy :: -30.307482167351 634s Local Pseudopotential Energy :: -33.457119573350 634s Nonlocal Pseudopotential Energy :: 3.149637405999 634s Confinement :: 0.592646982192 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.741539 -20.178313 634s 634s 1 1 5.000 -0.298505 -8.122726 634s 634s 634s Total Electron Density at R=0: 0.000051 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 8 7.000 1.143 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_SINGLE : diagonalization based 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.20000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s Decoupling Energy: 0.3772540594 634s Recoupling Energy: -0.0544403631 634s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 make_full_single 634s 6 make_preconditioner 634s 5 prepare_preconditioner 634s 4 init_scf_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[62817,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QMMM/QS/regtest-4/acn-conn-1.inp.out 634s Potential Energy :: -16.296692923336 634s Virial (-V/T) :: 2.414140796129 634s Core Energy :: -15.541752806524 634s XC Energy :: -2.162895814045 634s Coulomb Energy :: 8.158470393585 634s Total Pseudopotential Energy :: -22.329540814938 634s Local Pseudopotential Energy :: -23.278432609573 634s Nonlocal Pseudopotential Energy :: 0.948891794635 634s Confinement :: 0.372733120618 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -0.663798 -18.062862 634s 634s 1 1 3.000 -0.242819 -6.607433 634s 634s 634s Total Electron Density at R=0: 0.000098 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.440266E-02 -0.423513531970 634s 2 0.325828E-03 -0.423525175186 634s 3 0.252148E-04 -0.423525335541 634s 4 0.637775E-08 -0.423525336420 634s 634s Energy components [Hartree] Total Energy :: -0.423525336420 634s Band Energy :: -0.195262559383 634s Kinetic Energy :: 0.470173284674 634s Potential Energy :: -0.893698621094 634s Virial (-V/T) :: 1.900785625696 634s Core Energy :: -0.479699819139 634s XC Energy :: -0.247097449670 634s Coulomb Energy :: 0.303271932388 634s Total Pseudopotential Energy :: -0.967738859557 634s Local Pseudopotential Energy :: -0.967738859557 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.178657557441 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.195263 -5.313364 634s 634s 634s Total Electron Density at R=0: 0.240075 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 150 150.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s Decoupling Energy: 6.1299097403 634s Recoupling Energy: -4.5381937612 634s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[41511,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-all-electron/H2O-xrd.inp.out 634s GENERATE| Preliminary Number of Bonds generated: 0 634s GENERATE| Achieved consistency in connectivity generation. 634s 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 8 634s - Shells: 10 634s - Primitive Cartesian functions: 19 634s - Cartesian basis functions: 19 634s - Spherical basis functions: 18 634s 634s Maximum angular momentum of the orbital basis functions: 2 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 5 634s 634s Number of orbital functions: 18 634s Number of independent orbital functions: 18 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[12340,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-all-electron/H2O-rhotot-cube.inp.out 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 8 634s - Shells: 10 634s - Primitive Cartesian functions: 19 634s - Cartesian basis functions: 19 634s - Spherical basis functions: 18 634s 634s Maximum angular momentum of the orbital basis functions: 2 634s 634s 634s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Element X Y Z Z(eff) Mass 634s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 634s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 634s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 634s 634s 634s REQUESTED STRUCTURE DATA 634s 634s Distance vector r(i,j) between the atom i and j in ANGSTROM 634s 634s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 634s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 634s 634s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 634s 634s a(2,1,3) = 101.673 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 5 634s 634s Number of orbital functions: 18 634s Number of independent orbital functions: 18 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[1073,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-all-electron/NO2-rhotot-cube.inp.out 634s Core Energy :: -73.734880040569 634s XC Energy :: -6.168828870843 634s Coulomb Energy :: 25.910766783234 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -13.995228 -380.829529 634s 2 0 2.000 -0.657710 -17.897190 634s 634s 1 1 3.000 -0.244890 -6.663808 634s 634s 634s Total Electron Density at R=0: 192.807191 634s 634s Guess for atomic kind: O 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 8.00 634s Total number of electrons 8.00 634s Multiplicity not specified 634s S 2.00 2.00 634s P 4.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.655772 -74.365044926440 634s 2 0.591398 -74.373070150969 634s 3 0.314610E-02 -74.426128066435 634s 4 0.143414E-03 -74.426129509314 634s 5 0.146717E-07 -74.426129512300 634s 634s Energy components [Hartree] Total Energy :: -74.426129512300 634s Band Energy :: -40.441471787741 634s Kinetic Energy :: 74.391638252451 634s Potential Energy :: -148.817767764751 634s Virial (-V/T) :: 2.000463644311 634s Core Energy :: -103.093738293064 634s XC Energy :: -7.797708756802 634s Coulomb Energy :: 36.465317537566 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 12 11.500 1.043 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 11 11.500 0.957 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[3729,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-all-electron/H2O-rho_hard_approx-cube.inp.out 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 8 634s - Shells: 10 634s - Primitive Cartesian functions: 19 634s - Cartesian basis functions: 19 634s - Spherical basis functions: 18 634s 634s Maximum angular momentum of the orbital basis functions: 2 634s 634s 634s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Element X Y Z Z(eff) Mass 634s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 634s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 634s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 634s 634s 634s REQUESTED STRUCTURE DATA 634s 634s Distance vector r(i,j) between the atom i and j in ANGSTROM 634s 634s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 634s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 634s 634s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 634s 634s a(2,1,3) = 101.673 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 5 634s 634s Number of orbital functions: 18 634s Number of independent orbital functions: 18 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[32926,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-all-electron/NO2-rho_hard_approx-cube.inp.out 634s Core Energy :: -73.734880040569 634s XC Energy :: -6.168828870843 634s Coulomb Energy :: 25.910766783234 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -13.995228 -380.829529 634s 2 0 2.000 -0.657710 -17.897190 634s 634s 1 1 3.000 -0.244890 -6.663808 634s 634s 634s Total Electron Density at R=0: 192.807191 634s 634s Guess for atomic kind: O 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 8.00 634s Total number of electrons 8.00 634s Multiplicity not specified 634s S 2.00 2.00 634s P 4.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.655772 -74.365044926440 634s 2 0.591398 -74.373070150969 634s 3 0.314610E-02 -74.426128066435 634s 4 0.143414E-03 -74.426129509314 634s 5 0.146717E-07 -74.426129512300 634s 634s Energy components [Hartree] Total Energy :: -74.426129512300 634s Band Energy :: -40.441471787741 634s Kinetic Energy :: 74.391638252451 634s Potential Energy :: -148.817767764751 634s Virial (-V/T) :: 2.000463644311 634s Core Energy :: -103.093738293064 634s XC Energy :: -7.797708756802 634s Coulomb Energy :: 36.465317537566 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 12 11.500 1.043 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 11 11.500 0.957 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[64689,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gapw-2/NO2-ROKS.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -13.995228 -380.829529 634s 2 0 2.000 -0.657710 -17.897190 634s 634s 1 1 3.000 -0.244890 -6.663808 634s 634s 634s Total Electron Density at R=0: 192.807191 634s 634s Guess for atomic kind: O 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 8.00 634s Total number of electrons 8.00 634s Multiplicity not specified 634s S 2.00 2.00 634s P 4.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.655772 -74.365044926440 634s 2 0.591398 -74.373070150969 634s 3 0.314610E-02 -74.426128066435 634s 4 0.143414E-03 -74.426129509314 634s 5 0.146717E-07 -74.426129512300 634s 634s Energy components [Hartree] Total Energy :: -74.426129512300 634s Band Energy :: -40.441471787741 634s Kinetic Energy :: 74.391638252451 634s Potential Energy :: -148.817767764751 634s Virial (-V/T) :: 2.000463644311 634s Core Energy :: -103.093738293064 634s XC Energy :: -7.797708756802 634s Coulomb Energy :: 36.465317537566 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 12 11.500 1.043 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 11 11.500 0.957 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 12 cp_fm_diag_elpa_base 634s 11 cp_fm_diag_elpa 634s 10 do_roks_diag 634s 9 qs_scf_new_mos 634s 8 scf_env_do_scf_inner_loop 634s 7 scf_env_do_scf 634s 6 qs_energies 634s 5 qs_forces 634s 4 cp_eval_at 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[21220,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gapw-2/H2-pbe-restart-run.inp.out 634s 634s Number of electrons: 1 634s Number of occupied orbitals: 1 634s Number of molecular orbitals: 1 634s 634s Spin 2 634s 634s Number of electrons: 0 634s Number of occupied orbitals: 0 634s Number of molecular orbitals: 0 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 634s and electronic configurations assigned to each atomic kind 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.835280E-02 -0.445273676984 634s 2 0.807456E-03 -0.445370735705 634s 3 0.974519E-04 -0.445373223017 634s 4 0.128612E-06 -0.445373248884 634s 634s Energy components [Hartree] Total Energy :: -0.445373248884 634s Band Energy :: -0.233121027105 634s Kinetic Energy :: 0.424055116707 634s Potential Energy :: -0.869428365590 634s Virial (-V/T) :: 2.050272078646 634s Core Energy :: -0.495782636313 634s XC Energy :: -0.232278681357 634s Coulomb Energy :: 0.282688068786 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.233121 -6.343546 634s 634s 634s Total Electron Density at R=0: 0.244200 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 1 1.000 1.000 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 0 1.000 0.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[45598,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp.out 634s Number of electrons: 0 634s Number of occupied orbitals: 0 634s Number of molecular orbitals: 0 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s *** WARNING in qs_initial_guess.F:303 :: User requested to restart the *** 634s *** wavefunction from the file named: H2-pbe.restart. This file does not *** 634s *** exist. Please check the existence of the file or change properly the *** 634s *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** 634s *** using ATOMIC GUESS. *** 634s 634s 634s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 634s and electronic configurations assigned to each atomic kind 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.835280E-02 -0.445273676984 634s 2 0.807456E-03 -0.445370735705 634s 3 0.974519E-04 -0.445373223017 634s 4 0.128612E-06 -0.445373248884 634s 634s Energy components [Hartree] Total Energy :: -0.445373248884 634s Band Energy :: -0.233121027105 634s Kinetic Energy :: 0.424055116707 634s Potential Energy :: -0.869428365590 634s Virial (-V/T) :: 2.050272078646 634s Core Energy :: -0.495782636313 634s XC Energy :: -0.232278681357 634s Coulomb Energy :: 0.282688068786 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.233121 -6.343546 634s 634s 634s Total Electron Density at R=0: 0.244200 634s 634s Spin 1 634s Re-scaling the density matrix to get the right number of electrons for spin 1 634s # Electrons Trace(P) Scaling factor 634s 1 1.000 1.000 634s 634s Spin 2 634s Re-scaling the density matrix to get the right number of electrons for spin 2 634s # Electrons Trace(P) Scaling factor 634s 0 1.000 0.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[60126,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-mp2-1/H2O-01.inp.out 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 634s *** available. The full set of unoccupied MOs will be used. Use *** 634s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 634s *** warning. *** 634s 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 18 634s - Shells: 19 634s - Primitive Cartesian functions: 31 634s - Cartesian basis functions: 43 634s - Spherical basis functions: 41 634s 634s Maximum angular momentum of the orbital basis functions: 2 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1000 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s added MOs 36 1000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MP2| using direct canonical MP2 634s 634s 634s Number of electrons: 10 634s Number of occupied orbitals: 5 634s Number of molecular orbitals: 41 634s 634s Number of orbital functions: 41 634s Number of independent orbital functions: 41 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[23371,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-mp2-1/Li.inp.out 634s 634s *** WARNING in qs_environment.F:1590 :: More ADDED_MOs requested for beta *** 634s *** spin than available. *** 634s 634s 634s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 634s *** available. The full set of unoccupied MOs will be used. Use *** 634s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 634s *** warning. *** 634s 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 1 634s - Atoms: 1 634s - Shell sets: 9 634s - Shells: 13 634s - Primitive Cartesian functions: 16 634s - Cartesian basis functions: 45 634s - Spherical basis functions: 39 634s 634s Maximum angular momentum of the orbital basis functions: 3 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1000 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-05 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s added MOs 37 38 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s MP2| using direct canonical MP2 634s 634s 634s Spin 1 634s 634s Number of electrons: 2 634s Number of occupied orbitals: 2 634s Number of molecular orbitals: 39 634s 634s Spin 2 634s 634s Number of electrons: 1 634s Number of occupied orbitals: 1 634s Number of molecular orbitals: 39 634s 634s Number of orbital functions: 39 634s Number of independent orbital functions: 39 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[6511,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 234 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 365 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[49893,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 234 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 365 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[62214,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 232 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 363 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[47890,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 2.000 -18.744688 -510.068901 634s 2 0 2.000 -0.849262 -23.109589 634s 634s 1 1 4.000 -0.313393 -8.527858 634s 634s 634s Total Electron Density at R=0: 291.748413 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.502404E-02 -0.441325540056 634s 2 0.522832E-03 -0.441349393639 634s 3 0.301099E-06 -0.441349654539 634s 634s Energy components [Hartree] Total Energy :: -0.441349654539 634s Band Energy :: -0.216801172801 634s Kinetic Energy :: 0.454184081902 634s Potential Energy :: -0.895533736441 634s Virial (-V/T) :: 1.971741793966 634s Core Energy :: -0.496336883353 634s XC Energy :: -0.243413654052 634s Coulomb Energy :: 0.298400882866 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.216801 -5.899460 634s 634s 634s Total Electron Density at R=0: 0.248919 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 234 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 365 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14674,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-optbas/opt-1.inp.out 634s Planck constant (h) [J*s] 6.62606896000000E-34 634s Planck constant (h-bar) [J*s] 1.05457162825177E-34 634s Elementary charge [C] 1.60217648700000E-19 634s Electron mass [kg] 9.10938215000000E-31 634s Electron g factor [ ] -2.00231930436220E+00 634s Proton mass [kg] 1.67262163700000E-27 634s Fine-structure constant 7.29735253760000E-03 634s Rydberg constant [1/m] 1.09737315685270E+07 634s Avogadro constant [1/mol] 6.02214179000000E+23 634s Boltzmann constant [J/K] 1.38065040000000E-23 634s Atomic mass unit [kg] 1.66053878200000E-27 634s Bohr radius [m] 5.29177208590000E-11 634s 634s *** Conversion factors *** 634s 634s [u] -> [a.u.] 1.82288848426455E+03 634s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 634s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 634s [a.u.] -> [s] 2.41888432650478E-17 634s [a.u.] -> [fs] 2.41888432650478E-02 634s [a.u.] -> [J] 4.35974393937059E-18 634s [a.u.] -> [N] 8.23872205491840E-08 634s [a.u.] -> [K] 3.15774647902944E+05 634s [a.u.] -> [kJ/mol] 2.62549961709828E+03 634s [a.u.] -> [kcal/mol] 6.27509468713739E+02 634s [a.u.] -> [Pa] 2.94210107994716E+13 634s [a.u.] -> [bar] 2.94210107994716E+08 634s [a.u.] -> [atm] 2.90362800883016E+08 634s [a.u.] -> [eV] 2.72113838565563E+01 634s [a.u.] -> [Hz] 6.57968392072181E+15 634s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 634s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 634s 634s DBCSR| CPU Multiplication driver BLAS (U) 634s DBCSR| Multrec recursion limit 512 (U) 634s DBCSR| Multiplication stack size 1000 (D) 634s DBCSR| Maximum elements for images UNLIMITED (U) 634s DBCSR| Multiplicative factor virtual images 1 (U) 634s DBCSR| Use multiplication densification T (D) 634s DBCSR| Multiplication size stacks 3 (U) 634s DBCSR| Use memory pool for CPU allocation F (U) 634s DBCSR| Number of 3D layers SINGLE (U) 634s DBCSR| Use MPI memory allocation F (U) 634s DBCSR| Use RMA algorithm F (U) 634s DBCSR| Use Communication thread T (U) 634s DBCSR| Communication thread load 83 (D) 634s DBCSR| MPI: My process id 0 634s DBCSR| MPI: Number of processes 1 634s DBCSR| OMP: Current number of threads 2 634s DBCSR| OMP: Max number of threads 2 634s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 634s 634s BASOPT| Total number of calculations 3 634s 634s BASOPT| Content of basis combination 1 634s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 634s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 634s 634s BASOPT| Content of basis combination 2 634s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 634s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 634s 634s BASOPT| Content of basis combination 3 634s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 634s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 cp_fm_power 634s 7 overlap_condnum 634s 6 evaluate_optvals 634s 5 compute_residuum_vectors 634s 4 driver_optimization_para_low 634s 3 driver_para_opt_basis 634s 2 run_optimize_basis 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[909,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-optbas/opt-2.inp.out 634s Planck constant (h) [J*s] 6.62606896000000E-34 634s Planck constant (h-bar) [J*s] 1.05457162825177E-34 634s Elementary charge [C] 1.60217648700000E-19 634s Electron mass [kg] 9.10938215000000E-31 634s Electron g factor [ ] -2.00231930436220E+00 634s Proton mass [kg] 1.67262163700000E-27 634s Fine-structure constant 7.29735253760000E-03 634s Rydberg constant [1/m] 1.09737315685270E+07 634s Avogadro constant [1/mol] 6.02214179000000E+23 634s Boltzmann constant [J/K] 1.38065040000000E-23 634s Atomic mass unit [kg] 1.66053878200000E-27 634s Bohr radius [m] 5.29177208590000E-11 634s 634s *** Conversion factors *** 634s 634s [u] -> [a.u.] 1.82288848426455E+03 634s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 634s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 634s [a.u.] -> [s] 2.41888432650478E-17 634s [a.u.] -> [fs] 2.41888432650478E-02 634s [a.u.] -> [J] 4.35974393937059E-18 634s [a.u.] -> [N] 8.23872205491840E-08 634s [a.u.] -> [K] 3.15774647902944E+05 634s [a.u.] -> [kJ/mol] 2.62549961709828E+03 634s [a.u.] -> [kcal/mol] 6.27509468713739E+02 634s [a.u.] -> [Pa] 2.94210107994716E+13 634s [a.u.] -> [bar] 2.94210107994716E+08 634s [a.u.] -> [atm] 2.90362800883016E+08 634s [a.u.] -> [eV] 2.72113838565563E+01 634s [a.u.] -> [Hz] 6.57968392072181E+15 634s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 634s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 634s 634s DBCSR| CPU Multiplication driver BLAS (U) 634s DBCSR| Multrec recursion limit 512 (U) 634s DBCSR| Multiplication stack size 1000 (D) 634s DBCSR| Maximum elements for images UNLIMITED (U) 634s DBCSR| Multiplicative factor virtual images 1 (U) 634s DBCSR| Use multiplication densification T (D) 634s DBCSR| Multiplication size stacks 3 (U) 634s DBCSR| Use memory pool for CPU allocation F (U) 634s DBCSR| Number of 3D layers SINGLE (U) 634s DBCSR| Use MPI memory allocation F (U) 634s DBCSR| Use RMA algorithm F (U) 634s DBCSR| Use Communication thread T (U) 634s DBCSR| Communication thread load 83 (D) 634s DBCSR| MPI: My process id 0 634s DBCSR| MPI: Number of processes 1 634s DBCSR| OMP: Current number of threads 2 634s DBCSR| OMP: Max number of threads 2 634s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 634s 634s BASOPT| Total number of calculations 6 634s 634s BASOPT| Content of basis combination 1 634s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 634s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 634s 634s BASOPT| Content of basis combination 2 634s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 634s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 634s 634s BASOPT| Content of basis combination 3 634s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 634s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 cp_fm_power 634s 7 overlap_condnum 634s 6 evaluate_optvals 634s 5 compute_residuum_vectors 634s 4 driver_optimization_para_low 634s 3 driver_para_opt_basis 634s 2 run_optimize_basis 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[24646,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-almo-eda/almo-eda-x.inp.out 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-02 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s No outer SCF 634s 634s ------------------------------------------------------------------------------- 634s - - 634s - MOLECULAR GUESS: FRAGMENT 1 OUT OF 5 - 634s - CHARGE 0 MULTIPLICITY 1 - 634s - - 634s - ATOM INDEX ATOM NAME - 634s - ---------- --------- - 634s - 1 O - 634s - 2 H - 634s - 3 H - 634s ------------------------------------------------------------------------------- 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 4 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.08000000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 make_full_all 634s 7 make_preconditioner 634s 6 prepare_preconditioner 634s 5 init_scf_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 calcs_on_isolated_molecules 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[58224,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out 634s 634s 1 1 4.000 -0.337372 -9.180347 634s 634s 634s Total Electron Density at R=0: 298.043610 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.823113E-02 -0.444778274653 634s 2 0.833427E-03 -0.444877834394 634s 3 0.102826E-03 -0.444880192149 634s 4 0.282136E-07 -0.444880212296 634s 634s Energy components [Hartree] Total Energy :: -0.444880212296 634s Band Energy :: -0.232361879729 634s Kinetic Energy :: 0.420568354334 634s Potential Energy :: -0.865448566630 634s Virial (-V/T) :: 2.057807150044 634s Core Energy :: -0.495477856147 634s XC Energy :: -0.232385335983 634s Coulomb Energy :: 0.282982979834 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.232362 -6.322888 634s 634s 634s Total Electron Density at R=0: 0.221399 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 154 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308490 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 294 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[35847,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out 634s 634s 1 1 4.000 -0.337372 -9.180347 634s 634s 634s Total Electron Density at R=0: 298.043610 634s 634s Guess for atomic kind: H 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.823113E-02 -0.444778274653 634s 2 0.833427E-03 -0.444877834394 634s 3 0.102826E-03 -0.444880192149 634s 4 0.282136E-07 -0.444880212296 634s 634s Energy components [Hartree] Total Energy :: -0.444880212296 634s Band Energy :: -0.232361879729 634s Kinetic Energy :: 0.420568354334 634s Potential Energy :: -0.865448566630 634s Virial (-V/T) :: 2.057807150044 634s Core Energy :: -0.495477856147 634s XC Energy :: -0.232385335983 634s Coulomb Energy :: 0.282982979834 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.232362 -6.322888 634s 634s 634s Total Electron Density at R=0: 0.221399 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 10 10.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 634s *** edges of the unit cell: wrong results in WAVELET solver *** 634s 634s 634s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 154 634s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308490 634s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 634s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 634s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 634s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 634s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 634s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 634s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 634s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 634s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 634s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 634s HFX_MEM_INFO| Size of buffers [MiB]: 0 634s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 294 634s 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 8 cp_fm_diag_elpa_base 634s 7 cp_fm_diag_elpa 634s 6 eigensolver 634s 5 qs_scf_new_mos 634s 4 scf_env_do_scf_inner_loop 634s 3 scf_env_do_scf 634s 2 qs_energies 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[60179,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-properties/resp/CH3OH_nonperiodic.inp.out 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 3 634s - Atoms: 6 634s - Shell sets: 12 634s - Shells: 22 634s - Primitive Cartesian functions: 30 634s - Cartesian basis functions: 48 634s - Spherical basis functions: 46 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 14 634s Number of occupied orbitals: 7 634s Number of molecular orbitals: 7 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.00100000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 make_full_all 634s 7 make_preconditioner 634s 6 prepare_preconditioner 634s 5 init_scf_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[13292,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-properties/resp/CH3OH_periodic.inp.out 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 3 634s - Atoms: 6 634s - Shell sets: 12 634s - Shells: 22 634s - Primitive Cartesian functions: 30 634s - Cartesian basis functions: 48 634s - Spherical basis functions: 46 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 14 634s Number of occupied orbitals: 7 634s Number of molecular orbitals: 7 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.00100000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 make_full_all 634s 7 make_preconditioner 634s 6 prepare_preconditioner 634s 5 init_scf_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[12661,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-properties/resp/graphite.inp.out 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 1 634s - Atoms: 8 634s - Shell sets: 16 634s - Shells: 40 634s - Primitive Cartesian functions: 40 634s - Cartesian basis functions: 112 634s - Spherical basis functions: 104 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 32 634s Number of occupied orbitals: 16 634s Number of molecular orbitals: 16 634s 634s Number of orbital functions: 104 634s Number of independent orbital functions: 104 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[48675,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp.out 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 3 634s - Atoms: 6 634s - Shell sets: 12 634s - Shells: 22 634s - Primitive Cartesian functions: 30 634s - Cartesian basis functions: 48 634s - Spherical basis functions: 46 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 14 634s Number of occupied orbitals: 7 634s Number of molecular orbitals: 7 634s 634s Number of orbital functions: 46 634s Number of independent orbital functions: 46 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : CG : conjugate gradient 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s Line search : 2PNT : 2 energies, one gradient 634s stepsize : 0.15000000 energy_gap : 0.00100000 634s eps_taylor : 0.10000E-15 max_taylor : 4 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 10 cp_fm_diag_elpa_base 634s 9 cp_fm_diag_elpa 634s 8 make_full_all 634s 7 make_preconditioner 634s 6 prepare_preconditioner 634s 5 init_scf_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[57604,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-properties/resp/graphite_REPEAT.inp.out 634s ******************************************************************************* 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 1 634s - Atoms: 8 634s - Shell sets: 16 634s - Shells: 40 634s - Primitive Cartesian functions: 40 634s - Cartesian basis functions: 112 634s - Spherical basis functions: 104 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 1 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-06 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 32 634s Number of occupied orbitals: 16 634s Number of molecular orbitals: 16 634s 634s Number of orbital functions: 104 634s Number of independent orbital functions: 104 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[12323,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp.out 634s [a.u.] -> [Hz] 6.57968392072181E+15 634s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 634s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 634s 634s 634s CELL| Volume [angstrom^3]: 125000.000000 634s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 634s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 634s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 634s CELL| Angle (b,c), alpha [degree]: 90.000000 634s CELL| Angle (a,c), beta [degree]: 90.000000 634s CELL| Angle (a,b), gamma [degree]: 90.000000 634s CELL| Numerically orthorhombic: YES 634s CELL| Periodicity XYZ 634s 634s CELL_REF| Volume [angstrom^3]: 125000.000000 634s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 634s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 634s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 634s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 634s CELL_REF| Angle (a,c), beta [degree]: 90.000000 634s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 634s CELL_REF| Numerically orthorhombic: YES 634s CELL_REF| Periodicity XYZ 634s EWALD| not used 634s 634s CELL_TOP| Volume [angstrom^3]: 125000.000000 634s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 634s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 634s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 634s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 634s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 634s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 634s CELL_TOP| Numerically orthorhombic: YES 634s CELL_TOP| Periodicity XYZ 634s 634s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 634s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 634s FORCEFIELD| All missing parameters will not contribute to the potential energy! 634s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 634s 634s 634s 634s MOLECULE KIND INFORMATION 634s 634s 634s All atoms are their own molecule, skipping detailed information 634s 634s 634s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Name X Y Z q(eff) Mass 634s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 634s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 634s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 634s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 634s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 634s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 634s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 634s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 634s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 634s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 634s 634s SWARM| *************** 1 Master / Worker Communication *************** 634s MINHOP| Sending worker 1 initial temperature [Kelvin] 100.000 634s GLBOPT| MD temperature [K] 100.000 634s GLBOPT| Starting MD at trajectory frame 1 634s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 634s GLBOPT| md ended after 104 steps. 634s GLBOPT| Ran fix_fragmentation times: 1 634s GLBOPT| Starting local optimisation at trajectory frame 105 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 5 cp_fm_diag_elpa_base 634s 4 cp_fm_diag_elpa 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[21618,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp.out 634s [a.u.] -> [s] 2.41888432650478E-17 634s [a.u.] -> [fs] 2.41888432650478E-02 634s [a.u.] -> [J] 4.35974393937059E-18 634s [a.u.] -> [N] 8.23872205491840E-08 634s [a.u.] -> [K] 3.15774647902944E+05 634s [a.u.] -> [kJ/mol] 2.62549961709828E+03 634s [a.u.] -> [kcal/mol] 6.27509468713739E+02 634s [a.u.] -> [Pa] 2.94210107994716E+13 634s [a.u.] -> [bar] 2.94210107994716E+08 634s [a.u.] -> [atm] 2.90362800883016E+08 634s [a.u.] -> [eV] 2.72113838565563E+01 634s [a.u.] -> [Hz] 6.57968392072181E+15 634s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 634s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 634s 634s 634s CELL| Volume [angstrom^3]: 125000.000000 634s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 634s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 634s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 634s CELL| Angle (b,c), alpha [degree]: 90.000000 634s CELL| Angle (a,c), beta [degree]: 90.000000 634s CELL| Angle (a,b), gamma [degree]: 90.000000 634s CELL| Numerically orthorhombic: YES 634s CELL| Periodicity XYZ 634s 634s CELL_REF| Volume [angstrom^3]: 125000.000000 634s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 634s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 634s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 634s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 634s CELL_REF| Angle (a,c), beta [degree]: 90.000000 634s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 634s CELL_REF| Numerically orthorhombic: YES 634s CELL_REF| Periodicity XYZ 634s EWALD| not used 634s 634s CELL_TOP| Volume [angstrom^3]: 125000.000000 634s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 634s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 634s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 634s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 634s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 634s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 634s CELL_TOP| Numerically orthorhombic: YES 634s CELL_TOP| Periodicity XYZ 634s 634s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 634s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 634s FORCEFIELD| All missing parameters will not contribute to the potential energy! 634s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 634s 634s 634s 634s MOLECULE KIND INFORMATION 634s 634s 634s All atoms are their own molecule, skipping detailed information 634s 634s 634s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Name X Y Z q(eff) Mass 634s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 634s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 634s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 634s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 634s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 634s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 634s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 634s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 634s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 634s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 634s 634s SWARM| ********* Sending out queued command to worker: 1 ********* 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ swarm_message_get: key not found: command * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ swarm/swarm_message.F:934 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[14598,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp.out 634s [a.u.] -> [eV] 2.72113838565563E+01 634s [a.u.] -> [Hz] 6.57968392072181E+15 634s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 634s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 634s 634s 634s CELL| Volume [angstrom^3]: 125000.000000 634s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 634s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 634s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 634s CELL| Angle (b,c), alpha [degree]: 90.000000 634s CELL| Angle (a,c), beta [degree]: 90.000000 634s CELL| Angle (a,b), gamma [degree]: 90.000000 634s CELL| Numerically orthorhombic: YES 634s CELL| Periodicity XYZ 634s 634s CELL_REF| Volume [angstrom^3]: 125000.000000 634s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 634s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 634s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 634s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 634s CELL_REF| Angle (a,c), beta [degree]: 90.000000 634s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 634s CELL_REF| Numerically orthorhombic: YES 634s CELL_REF| Periodicity XYZ 634s EWALD| not used 634s 634s CELL_TOP| Volume [angstrom^3]: 125000.000000 634s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 634s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 634s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 634s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 634s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 634s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 634s CELL_TOP| Numerically orthorhombic: YES 634s CELL_TOP| Periodicity XYZ 634s 634s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 634s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 634s FORCEFIELD| All missing parameters will not contribute to the potential energy! 634s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 634s 634s 634s 634s MOLECULE KIND INFORMATION 634s 634s 634s All atoms are their own molecule, skipping detailed information 634s 634s 634s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 634s 634s Atom Kind Name X Y Z q(eff) Mass 634s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 634s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 634s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 634s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 634s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 634s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 634s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 634s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 634s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 634s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 634s 634s SWARM| *************** 1 Master / Worker Communication *************** 634s GLBOPT| MD temperature [K] 97.017 634s GLBOPT| Starting MD at trajectory frame 1 634s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 634s GLBOPT| md ended after 105 steps. 634s GLBOPT| Ran fix_fragmentation times: 1 634s GLBOPT| Starting local optimisation at trajectory frame 106 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 5 cp_fm_diag_elpa_base 634s 4 cp_fm_diag_elpa 634s 3 geoopt_bfgs 634s 2 cp_geo_opt 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[7490,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-linearscaling/w3-filter.inp.out 634s MD_PAR| Molecular dynamics protocol (MD input parameters) 634s MD_PAR| Ensemble type NVE 634s MD_PAR| Number of time steps 2 634s MD_PAR| Time step [fs] 0.500000 634s MD_PAR| Temperature [K] 300.000000 634s MD_PAR| Temperature tolerance [K] 0.000000 634s MD_PAR| Print MD information every 1 step(s) 634s MD_PAR| File type Print frequency [steps] File names 634s MD_PAR| Coordinates 1 w3-filter-pos-1.xyz 634s MD_PAR| Velocities 1 w3-filter-vel-1.xyz 634s MD_PAR| Energies 1 w3-filter-1.ener 634s MD_PAR| Dump 20 w3-filter-1.restart 634s 634s ROT| Rotational analysis information 634s ROT| Principal axes and moments of inertia [a.u.] 634s ROT| 1 2 3 634s ROT| Eigenvalues 3.51162965758E+04 2.20151382199E+06 2.21180274717E+06 634s ROT| x -1.000000000000 -0.000000000000 0.000000000000 634s ROT| y -0.000000000000 -1.000000000000 0.000000000000 634s ROT| z -0.000000000000 0.000000000000 1.000000000000 634s ROT| Number of rotovibrational vectors 6 634s 634s DOF| Calculation of degrees of freedom 634s DOF| Number of atoms 9 634s DOF| Number of intramolecular constraints 0 634s DOF| Number of intermolecular constraints 0 634s DOF| Invariants (translations + rotations) 3 634s DOF| Degrees of freedom 24 634s 634s DOF| Restraints information 634s DOF| Number of intramolecular restraints 0 634s DOF| Number of intermolecular restraints 0 634s 634s MD_VEL| Velocities initialization 634s MD_VEL| Initial temperature [K] 300.000000 634s MD_VEL| COM velocity -0.0000000000 0.0000000000 -0.0000000000 634s 634s Number of electrons: 24 634s Number of occupied orbitals: 12 634s Number of molecular orbitals: 12 634s 634s Number of orbital functions: 69 634s Number of independent orbital functions: 69 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s ----------------------------------- OT --------------------------------------- 634s Minimizer : DIIS : direct inversion 634s in the iterative subspace 634s using 7 DIIS vectors 634s safer DIIS on 634s Preconditioner : FULL_ALL : diagonalization, state selective 634s Precond_solver : DEFAULT 634s stepsize : 0.15000000 energy_gap : 0.08000000 634s ortho_irac : CHOL irac_degree : 4 634s max_irac : 50 eps_irac : 0.10000E-09 634s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 634s on_the_fly_loc : F 634s ----------------------------------- OT --------------------------------------- 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 11 cp_fm_diag_elpa_base 634s 10 cp_fm_diag_elpa 634s 9 make_full_all 634s 8 make_preconditioner 634s 7 prepare_preconditioner 634s 6 init_scf_loop 634s 5 scf_env_do_scf 634s 4 qs_energies 634s 3 qs_forces 634s 2 qs_mol_dyn_low 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[59826,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out 634s ******************************************************************************* 634s 1 0.00000 -0.303677192980 634s 634s Energy components [Hartree] Total Energy :: -0.303677192980 634s Band Energy :: -0.122512877785 634s Kinetic Energy :: 1.009243604796 634s Potential Energy :: -1.312920797776 634s Virial (-V/T) :: 1.300895830835 634s Core Energy :: -0.399775863818 634s XC Energy :: -0.355111242836 634s Coulomb Energy :: 0.451209913674 634s Total Pseudopotential Energy :: -1.417411103706 634s Local Pseudopotential Energy :: -1.417411103706 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.083916350930 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.122513 -3.333745 634s 634s 634s Total Electron Density at R=0: 0.627062 634s 634s Guess for atomic kind: H_LINK 634s 634s Electronic structure 634s Total number of core electrons 0.00 634s Total number of valence electrons 1.00 634s Total number of electrons 1.00 634s Multiplicity not specified 634s S 1.00 634s 634s 634s ******************************************************************************* 634s Iteration Convergence Energy [au] 634s ******************************************************************************* 634s 1 0.00000 -0.303677192980 634s 634s Energy components [Hartree] Total Energy :: -0.303677192980 634s Band Energy :: -0.122512877785 634s Kinetic Energy :: 1.009243604796 634s Potential Energy :: -1.312920797776 634s Virial (-V/T) :: 1.300895830835 634s Core Energy :: -0.399775863818 634s XC Energy :: -0.355111242836 634s Coulomb Energy :: 0.451209913674 634s Total Pseudopotential Energy :: -1.417411103706 634s Local Pseudopotential Energy :: -1.417411103706 634s Nonlocal Pseudopotential Energy :: 0.000000000000 634s Confinement :: 0.083916350930 634s 634s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 634s 634s 1 0 1.000 -0.122513 -3.333745 634s 634s 634s Total Electron Density at R=0: 0.627062 634s Re-scaling the density matrix to get the right number of electrons 634s # Electrons Trace(P) Scaling factor 634s 26 26.000 1.000 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[33710,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/QS/regtest-elpa/H2O-6.inp.out 634s ******************************************************************************* 634s ** ** 634s ** ##### ## ## ** 634s ** ## ## ## ## ## ** 634s ** ## ## ## ###### ** 634s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 634s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 634s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 634s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 634s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 634s ** ## ## ** 634s ** ** 634s ** ... make the atoms dance ** 634s ** ** 634s ** Copyright (C) by CP2K developers group (2000-2025) ** 634s ** J. Chem. Phys. 152, 194103 (2020) ** 634s ** ** 634s ******************************************************************************* 634s 634s 634s TOTAL NUMBERS AND MAXIMUM NUMBERS 634s 634s Total number of - Atomic kinds: 2 634s - Atoms: 3 634s - Shell sets: 6 634s - Shells: 11 634s - Primitive Cartesian functions: 15 634s - Cartesian basis functions: 24 634s - Spherical basis functions: 23 634s 634s Maximum angular momentum of- Orbital basis functions: 2 634s - Local part of the GTH pseudopotential: 2 634s - Non-local part of the GTH pseudopotential: 0 634s 634s 634s SCF PARAMETERS Density guess: ATOMIC 634s -------------------------------------------------------- 634s max_scf: 50 634s max_scf_history: 0 634s max_diis: 4 634s -------------------------------------------------------- 634s eps_scf: 1.00E-04 634s eps_scf_history: 0.00E+00 634s eps_diis: 1.00E-01 634s eps_eigval: 1.00E-05 634s -------------------------------------------------------- 634s level_shift [a.u.]: 0.000000 634s added MOs 1 0 634s -------------------------------------------------------- 634s Mixing method: DIRECT_P_MIXING 634s -------------------------------------------------------- 634s No outer SCF 634s 634s Number of electrons: 8 634s Number of occupied orbitals: 4 634s Number of molecular orbitals: 5 634s 634s Number of orbital functions: 23 634s Number of independent orbital functions: 23 634s 634s Extrapolation method: initial_guess 634s 634s 634s SCF WAVEFUNCTION OPTIMIZATION 634s 634s Step Update method Time Convergence Total energy Change 634s ------------------------------------------------------------------------------ 634s 634s ******************************************************************************* 634s * ___ * 634s * / \ * 634s * [ABORT] * 634s * \___/ CPASSERT failed * 634s * | * 634s * O/| * 634s * /| | * 634s * / \ fm/cp_fm_elpa.F:477 * 634s ******************************************************************************* 634s 634s 634s ===== Routine Calling Stack ===== 634s 634s 9 cp_fm_diag_elpa_base 634s 8 cp_fm_diag_elpa 634s 7 eigensolver 634s 6 qs_scf_new_mos 634s 5 scf_env_do_scf_inner_loop 634s 4 scf_env_do_scf 634s 3 qs_energies 634s 2 qs_forces 634s 1 CP2K 634s -------------------------------------------------------------------------- 634s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 634s Proc: [[16135,0],0] 634s Errorcode: 1 634s 634s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 634s You may or may not see output from other processes, depending on 634s exactly when Open MPI kills them. 634s -------------------------------------------------------------------------- 634s EXIT CODE: 1 MEANING: RUNTIME FAIL 634s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 634s -------------------------------------------------------------------------- 634s regtesting location summary file: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/summary.txt 634s regtesting location error_summary file: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/error_summary 634s regtesting location memory_summary file: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17/memory_summary 634s regtesting location output dir: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//TEST-Linux-aarch64-gfortran-psmp-2026-02-06_01-57-17 634s regtesting location last dir: /tmp/autopkgtest.ojvjf3/build.mef/src/tools/regtesting/../..//LAST-Linux-aarch64-gfortran-psmp 634s 634s --------------------------------- Timings -------------------------------- 634s 634s --------------------------------- Summary -------------------------------- 634s Number of FAILED tests 144 634s Number of WRONG tests 0 634s Number of CORRECT tests 260 634s Total number of tests 404 634s GREPME 144 0 260 0 404 X 634s 634s Summary: correct: 260 / 404; failed: 144; 7min 634s Status: FAILED 634s 634s -------------------------------------------------------------------------- 634s Regtest took 422.00 seconds. 634s -------------------------------------------------------------------------- 634s Fri Feb 6 02:04:18 UTC 2026 634s *************************** testing ended ******************************** 635s autopkgtest [02:04:19]: test testsuite.sh: -----------------------] 638s autopkgtest [02:04:22]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 638s testsuite.sh FAIL non-zero exit status 144 639s autopkgtest [02:04:23]: @@@@@@@@@@@@@@@@@@@@ summary 639s testsuite.sh FAIL non-zero exit status 144