0s autopkgtest [17:49:23]: starting date and time: 2026-02-07 17:49:23+0000 0s autopkgtest [17:49:23]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [17:49:23]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.56lipd7e/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-amd64 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@sto01-18.secgroup --name adt-resolute-amd64-cp2k-20260207-165105-juju-7f2275-prod-proposed-migration-environment-20-8f9ee701-4ec3-4ea0-90f8-c8e4bda945bf --image adt/ubuntu-resolute-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-autopkgtest-workers-amd64 -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 4s Creating nova instance adt-resolute-amd64-cp2k-20260207-165105-juju-7f2275-prod-proposed-migration-environment-20-8f9ee701-4ec3-4ea0-90f8-c8e4bda945bf from image adt/ubuntu-resolute-amd64-server-20260204.img (UUID fedf54b4-458b-493e-8072-6425c19717b4)... 88s autopkgtest [17:50:51]: testbed dpkg architecture: amd64 88s autopkgtest [17:50:51]: testbed apt version: 3.1.14 89s autopkgtest [17:50:52]: @@@@@@@@@@@@@@@@@@@@ test bed setup 89s autopkgtest [17:50:52]: testbed release detected to be: None 90s autopkgtest [17:50:53]: updating testbed package index (apt update) 90s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [124 kB] 90s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 90s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 90s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 90s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [10.7 kB] 90s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [1674 kB] 91s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [36.0 kB] 91s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [199 kB] 91s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main i386 Packages [185 kB] 91s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 Packages [265 kB] 91s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 c-n-f Metadata [6592 B] 91s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted i386 Packages [3692 B] 91s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 Packages [80.4 kB] 91s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 c-n-f Metadata [336 B] 91s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/universe i386 Packages [567 kB] 91s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 Packages [1534 kB] 91s Get:17 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 c-n-f Metadata [40.7 kB] 91s Get:18 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse i386 Packages [5456 B] 91s Get:19 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 Packages [30.0 kB] 91s Get:20 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 c-n-f Metadata [1188 B] 93s Fetched 4764 kB in 2s (2902 kB/s) 94s Reading package lists... 94s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 94s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 94s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 95s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 96s Reading package lists... 96s Reading package lists... 96s Building dependency tree... 96s Reading state information... 96s Calculating upgrade... 96s The following packages will be upgraded: 96s 3cpio amd64-microcode apt busybox-initramfs busybox-static dmsetup findutils 96s less libapt-pkg7.0 libattr1 libdevmapper1.02.1 libdrm-amdgpu1 libdrm-common 96s libdrm2 libevent-core-2.1-7t64 libgpm2 libkeyutils1 libmaxminddb0 96s libnpth0t64 libpcap0.8t64 libsensors-config libsensors5 mawk patch pollinate 96s python3-linkify-it python3-markdown-it python3-referencing sed tar 96s 30 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 96s Need to get 6514 kB of archives. 96s After this operation, 303 kB disk space will be freed. 96s Get:1 http://ftpmaster.internal/ubuntu resolute/main amd64 findutils amd64 4.10.0-3build2 [307 kB] 96s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 sed amd64 4.9-2build3 [195 kB] 96s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 tar amd64 1.35+dfsg-3.1build2 [257 kB] 96s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 libattr1 amd64 1:2.5.2-3build2 [11.4 kB] 96s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 mawk amd64 1.3.4.20260129-1 [133 kB] 96s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 libapt-pkg7.0 amd64 3.1.15 [1151 kB] 97s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 apt amd64 3.1.15 [1479 kB] 97s Get:8 http://ftpmaster.internal/ubuntu resolute/main amd64 libdevmapper1.02.1 amd64 2:1.02.205-2ubuntu3 [142 kB] 97s Get:9 http://ftpmaster.internal/ubuntu resolute/main amd64 dmsetup amd64 2:1.02.205-2ubuntu3 [79.4 kB] 97s Get:10 http://ftpmaster.internal/ubuntu resolute/main amd64 less amd64 668-1build1 [172 kB] 97s Get:11 http://ftpmaster.internal/ubuntu resolute/main amd64 libkeyutils1 amd64 1.6.3-6ubuntu3 [10.6 kB] 97s Get:12 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-linkify-it all 2.0.3-1ubuntu3 [19.4 kB] 97s Get:13 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-markdown-it all 3.0.0-3build1 [54.4 kB] 97s Get:14 http://ftpmaster.internal/ubuntu resolute/main amd64 busybox-static amd64 1:1.37.0-7ubuntu1 [1034 kB] 97s Get:15 http://ftpmaster.internal/ubuntu resolute/main amd64 libdrm-common all 2.4.131-1 [9774 B] 97s Get:16 http://ftpmaster.internal/ubuntu resolute/main amd64 libdrm2 amd64 2.4.131-1 [42.3 kB] 97s Get:17 http://ftpmaster.internal/ubuntu resolute/main amd64 libgpm2 amd64 1.20.7-12build1 [14.4 kB] 97s Get:18 http://ftpmaster.internal/ubuntu resolute/main amd64 libmaxminddb0 amd64 1.12.2-1build2 [18.9 kB] 97s Get:19 http://ftpmaster.internal/ubuntu resolute/main amd64 libpcap0.8t64 amd64 1.10.5-2ubuntu3 [154 kB] 97s Get:20 http://ftpmaster.internal/ubuntu resolute/main amd64 libsensors-config all 1:3.6.2-2build1 [6862 B] 97s Get:21 http://ftpmaster.internal/ubuntu resolute/main amd64 libsensors5 amd64 1:3.6.2-2build1 [28.9 kB] 97s Get:22 http://ftpmaster.internal/ubuntu resolute/main amd64 3cpio amd64 0.14.0-1ubuntu1 [285 kB] 97s Get:23 http://ftpmaster.internal/ubuntu resolute/main amd64 busybox-initramfs amd64 1:1.37.0-7ubuntu1 [191 kB] 97s Get:24 http://ftpmaster.internal/ubuntu resolute/main amd64 libdrm-amdgpu1 amd64 2.4.131-1 [23.2 kB] 97s Get:25 http://ftpmaster.internal/ubuntu resolute/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10build2 [93.1 kB] 97s Get:26 http://ftpmaster.internal/ubuntu resolute/main amd64 libnpth0t64 amd64 1.8-3build1 [9302 B] 97s Get:27 http://ftpmaster.internal/ubuntu resolute/main amd64 patch amd64 2.8-2build1 [95.7 kB] 97s Get:28 http://ftpmaster.internal/ubuntu resolute/main amd64 pollinate all 4.33-4ubuntu5 [14.0 kB] 97s Get:29 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-referencing all 0.36.2-1ubuntu2 [22.2 kB] 97s Get:30 http://ftpmaster.internal/ubuntu resolute/main amd64 amd64-microcode amd64 3.20251202.1ubuntu1 [459 kB] 97s dpkg-preconfigure: unable to re-open stdin: No such file or directory 97s Fetched 6514 kB in 0s (15.4 MB/s) 97s (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 ... 83957 files and directories currently installed.) 97s Preparing to unpack .../findutils_4.10.0-3build2_amd64.deb ... 97s Unpacking findutils (4.10.0-3build2) over (4.10.0-3build1) ... 97s Setting up findutils (4.10.0-3build2) ... 98s (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 ... 83957 files and directories currently installed.) 98s Preparing to unpack .../sed_4.9-2build3_amd64.deb ... 98s Unpacking sed (4.9-2build3) over (4.9-2build2) ... 98s Setting up sed (4.9-2build3) ... 98s (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 ... 83957 files and directories currently installed.) 98s Preparing to unpack .../tar_1.35+dfsg-3.1build2_amd64.deb ... 98s Unpacking tar (1.35+dfsg-3.1build2) over (1.35+dfsg-3.1build1) ... 98s Setting up tar (1.35+dfsg-3.1build2) ... 98s (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 ... 83957 files and directories currently installed.) 98s Preparing to unpack .../libattr1_1%3a2.5.2-3build2_amd64.deb ... 98s Unpacking libattr1:amd64 (1:2.5.2-3build2) over (1:2.5.2-3build1) ... 98s Setting up libattr1:amd64 (1:2.5.2-3build2) ... 98s (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 ... 83957 files and directories currently installed.) 98s Preparing to unpack .../00-mawk_1.3.4.20260129-1_amd64.deb ... 98s Unpacking mawk (1.3.4.20260129-1) over (1.3.4.20250131-2) ... 98s Preparing to unpack .../01-libapt-pkg7.0_3.1.15_amd64.deb ... 98s Unpacking libapt-pkg7.0:amd64 (3.1.15) over (3.1.14) ... 98s Preparing to unpack .../02-apt_3.1.15_amd64.deb ... 98s Unpacking apt (3.1.15) over (3.1.14) ... 98s Preparing to unpack .../03-libdevmapper1.02.1_2%3a1.02.205-2ubuntu3_amd64.deb ... 98s Unpacking libdevmapper1.02.1:amd64 (2:1.02.205-2ubuntu3) over (2:1.02.205-2ubuntu2) ... 98s Preparing to unpack .../04-dmsetup_2%3a1.02.205-2ubuntu3_amd64.deb ... 98s Unpacking dmsetup (2:1.02.205-2ubuntu3) over (2:1.02.205-2ubuntu2) ... 99s Preparing to unpack .../05-less_668-1build1_amd64.deb ... 99s Unpacking less (668-1build1) over (668-1) ... 99s Preparing to unpack .../06-libkeyutils1_1.6.3-6ubuntu3_amd64.deb ... 99s Unpacking libkeyutils1:amd64 (1.6.3-6ubuntu3) over (1.6.3-6ubuntu2) ... 99s Preparing to unpack .../07-python3-linkify-it_2.0.3-1ubuntu3_all.deb ... 99s Unpacking python3-linkify-it (2.0.3-1ubuntu3) over (2.0.3-1ubuntu2) ... 99s Preparing to unpack .../08-python3-markdown-it_3.0.0-3build1_all.deb ... 99s Unpacking python3-markdown-it (3.0.0-3build1) over (3.0.0-3) ... 99s Preparing to unpack .../09-busybox-static_1%3a1.37.0-7ubuntu1_amd64.deb ... 99s Unpacking busybox-static (1:1.37.0-7ubuntu1) over (1:1.37.0-4ubuntu1) ... 99s Preparing to unpack .../10-libdrm-common_2.4.131-1_all.deb ... 99s Unpacking libdrm-common (2.4.131-1) over (2.4.129-1) ... 99s Preparing to unpack .../11-libdrm2_2.4.131-1_amd64.deb ... 99s Unpacking libdrm2:amd64 (2.4.131-1) over (2.4.129-1) ... 99s Preparing to unpack .../12-libgpm2_1.20.7-12build1_amd64.deb ... 99s Unpacking libgpm2:amd64 (1.20.7-12build1) over (1.20.7-12) ... 99s Preparing to unpack .../13-libmaxminddb0_1.12.2-1build2_amd64.deb ... 99s Unpacking libmaxminddb0:amd64 (1.12.2-1build2) over (1.12.2-1build1) ... 99s Preparing to unpack .../14-libpcap0.8t64_1.10.5-2ubuntu3_amd64.deb ... 99s Unpacking libpcap0.8t64:amd64 (1.10.5-2ubuntu3) over (1.10.5-2ubuntu2) ... 99s Preparing to unpack .../15-libsensors-config_1%3a3.6.2-2build1_all.deb ... 99s Unpacking libsensors-config (1:3.6.2-2build1) over (1:3.6.2-2) ... 99s Preparing to unpack .../16-libsensors5_1%3a3.6.2-2build1_amd64.deb ... 99s Unpacking libsensors5:amd64 (1:3.6.2-2build1) over (1:3.6.2-2) ... 99s Preparing to unpack .../17-3cpio_0.14.0-1ubuntu1_amd64.deb ... 99s Unpacking 3cpio (0.14.0-1ubuntu1) over (0.13.1-1ubuntu1) ... 100s Preparing to unpack .../18-busybox-initramfs_1%3a1.37.0-7ubuntu1_amd64.deb ... 100s Unpacking busybox-initramfs (1:1.37.0-7ubuntu1) over (1:1.37.0-4ubuntu1) ... 100s Preparing to unpack .../19-libdrm-amdgpu1_2.4.131-1_amd64.deb ... 100s Unpacking libdrm-amdgpu1:amd64 (2.4.131-1) over (2.4.129-1) ... 100s Preparing to unpack .../20-libevent-core-2.1-7t64_2.1.12-stable-10build2_amd64.deb ... 100s Unpacking libevent-core-2.1-7t64:amd64 (2.1.12-stable-10build2) over (2.1.12-stable-10build1) ... 100s Preparing to unpack .../21-libnpth0t64_1.8-3build1_amd64.deb ... 100s Unpacking libnpth0t64:amd64 (1.8-3build1) over (1.8-3) ... 100s Preparing to unpack .../22-patch_2.8-2build1_amd64.deb ... 100s Unpacking patch (2.8-2build1) over (2.8-2) ... 100s Preparing to unpack .../23-pollinate_4.33-4ubuntu5_all.deb ... 100s Unpacking pollinate (4.33-4ubuntu5) over (4.33-4ubuntu4) ... 100s Preparing to unpack .../24-python3-referencing_0.36.2-1ubuntu2_all.deb ... 100s Unpacking python3-referencing (0.36.2-1ubuntu2) over (0.36.2-1ubuntu1) ... 100s Preparing to unpack .../25-amd64-microcode_3.20251202.1ubuntu1_amd64.deb ... 100s Unpacking amd64-microcode (3.20251202.1ubuntu1) over (3.20250708.1ubuntu1) ... 100s Setting up 3cpio (0.14.0-1ubuntu1) ... 100s Setting up libnpth0t64:amd64 (1.8-3build1) ... 100s Setting up libkeyutils1:amd64 (1.6.3-6ubuntu3) ... 100s Setting up libgpm2:amd64 (1.20.7-12build1) ... 100s Setting up libmaxminddb0:amd64 (1.12.2-1build2) ... 100s Setting up libsensors-config (1:3.6.2-2build1) ... 100s Setting up less (668-1build1) ... 100s Setting up amd64-microcode (3.20251202.1ubuntu1) ... 100s amd64-microcode: microcode will be updated at next boot 100s Setting up pollinate (4.33-4ubuntu5) ... 111s Setting up busybox-static (1:1.37.0-7ubuntu1) ... 111s Setting up patch (2.8-2build1) ... 111s Setting up libsensors5:amd64 (1:3.6.2-2build1) ... 111s Setting up busybox-initramfs (1:1.37.0-7ubuntu1) ... 111s Setting up libdevmapper1.02.1:amd64 (2:1.02.205-2ubuntu3) ... 111s Setting up dmsetup (2:1.02.205-2ubuntu3) ... 111s Setting up python3-linkify-it (2.0.3-1ubuntu3) ... 111s Setting up libpcap0.8t64:amd64 (1.10.5-2ubuntu3) ... 111s Setting up mawk (1.3.4.20260129-1) ... 111s Setting up libevent-core-2.1-7t64:amd64 (2.1.12-stable-10build2) ... 111s Setting up libapt-pkg7.0:amd64 (3.1.15) ... 111s Setting up libdrm-common (2.4.131-1) ... 111s Setting up python3-referencing (0.36.2-1ubuntu2) ... 111s Setting up apt (3.1.15) ... 112s Setting up python3-markdown-it (3.0.0-3build1) ... 112s Setting up libdrm2:amd64 (2.4.131-1) ... 112s Setting up libdrm-amdgpu1:amd64 (2.4.131-1) ... 112s Processing triggers for libc-bin (2.42-2ubuntu4) ... 112s Processing triggers for man-db (2.13.1-1) ... 114s Processing triggers for install-info (7.2-5) ... 114s Processing triggers for initramfs-tools (0.150ubuntu7) ... 114s update-initramfs: Generating /boot/initrd.img-6.18.0-9-generic 123s autopkgtest [17:51:26]: upgrading testbed (apt dist-upgrade and autopurge) 124s Reading package lists... 124s Building dependency tree... 124s Reading state information... 125s Calculating upgrade... 125s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 125s Reading package lists... 125s Building dependency tree... 125s Reading state information... 125s Solving dependencies... 125s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 126s autopkgtest [17:51:29]: rebooting testbed after setup commands that affected boot 160s autopkgtest [17:52:03]: testbed running kernel: Linux 6.18.0-9-generic #9-Ubuntu SMP PREEMPT_DYNAMIC Mon Jan 12 16:49:02 UTC 2026 162s autopkgtest [17:52:05]: @@@@@@@@@@@@@@@@@@@@ apt-source cp2k 167s Get:1 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (dsc) [2387 B] 167s Get:2 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (tar) [87.3 MB] 167s Get:3 http://ftpmaster.internal/ubuntu resolute/universe cp2k 2025.1-1.1 (diff) [29.3 kB] 167s gpgv: Signature made Fri Apr 11 08:39:37 2025 UTC 167s gpgv: using RSA key 3AFA757FAC6EA11D2FF45DF088D24287A2D898B1 167s gpgv: Can't check signature: No public key 167s dpkg-source: warning: cannot verify inline signature for ./cp2k_2025.1-1.1.dsc: no acceptable signature found 171s autopkgtest [17:52:14]: testing package cp2k version 2025.1-1.1 171s autopkgtest [17:52:14]: build not needed 183s autopkgtest [17:52:26]: test testsuite.sh: preparing testbed 183s Reading package lists... 184s Building dependency tree... 184s Reading state information... 184s Solving dependencies... 184s The following NEW packages will be installed: 184s cp2k cp2k-data libamd-comgr3 libamdhip64-6 libblas3 libelpa19 184s libevent-pthreads-2.1-7t64 libfabric1 libfftw3-double3 libgfortran5 libgomp1 184s libhsa-runtime64-1 libhsakmt1 libhwloc-plugins libhwloc15 libibmad5 184s libibumad3 libint2-2t64 liblapack3 libopenmpi40 libpciaccess0 libpsm2-2 184s librdmacm1t64 libscalapack-openmpi2.2 libsymspg2 libucx0 libxc9 libxnvctrl0 184s libze1 mpi-default-bin ocl-icd-libopencl1 openmpi-bin openmpi-common 184s 0 upgraded, 33 newly installed, 0 to remove and 0 not upgraded. 184s Need to get 99.7 MB of archives. 184s After this operation, 561 MB of additional disk space will be used. 184s Get:1 http://ftpmaster.internal/ubuntu resolute/universe amd64 cp2k-data all 2025.1-1.1 [29.9 MB] 185s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 libblas3 amd64 3.12.1-7ubuntu1 [260 kB] 185s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 libgfortran5 amd64 15.2.0-12ubuntu1 [939 kB] 185s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 liblapack3 amd64 3.12.1-7ubuntu1 [2739 kB] 185s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10build2 [8146 B] 185s Get:6 http://ftpmaster.internal/ubuntu resolute/universe amd64 libpsm2-2 amd64 11.2.185-2.1 [193 kB] 185s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 librdmacm1t64 amd64 61.0-2ubuntu1 [73.7 kB] 185s Get:8 http://ftpmaster.internal/ubuntu resolute/universe amd64 libfabric1 amd64 2.1.0-1.1build1 [705 kB] 185s Get:9 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhwloc15 amd64 2.12.2-1build1 [175 kB] 185s Get:10 http://ftpmaster.internal/ubuntu resolute/universe amd64 libamd-comgr3 amd64 7.1.0+dfsg-0ubuntu4 [15.2 MB] 185s Get:11 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhsakmt1 amd64 6.4.3+dfsg-3 [67.5 kB] 185s Get:12 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhsa-runtime64-1 amd64 6.4.3+dfsg-3 [630 kB] 185s Get:13 http://ftpmaster.internal/ubuntu resolute/universe amd64 libamdhip64-6 amd64 6.4.3-4 [10.3 MB] 185s Get:14 http://ftpmaster.internal/ubuntu resolute/main amd64 libgomp1 amd64 15.2.0-12ubuntu1 [151 kB] 185s Get:15 http://ftpmaster.internal/ubuntu resolute/main amd64 libibumad3 amd64 61.0-2ubuntu1 [31.5 kB] 185s Get:16 http://ftpmaster.internal/ubuntu resolute/main amd64 libibmad5 amd64 61.0-2ubuntu1 [44.2 kB] 185s Get:17 http://ftpmaster.internal/ubuntu resolute/universe amd64 libucx0 amd64 1.20.0+ds-4ubuntu1 [951 kB] 185s Get:18 http://ftpmaster.internal/ubuntu resolute/main amd64 libpciaccess0 amd64 0.18.1-1ubuntu3 [19.0 kB] 185s Get:19 http://ftpmaster.internal/ubuntu resolute/main amd64 libxnvctrl0 amd64 510.47.03-0ubuntu7 [13.2 kB] 185s Get:20 http://ftpmaster.internal/ubuntu resolute/universe amd64 libze1 amd64 1.27.0-1 [630 kB] 185s Get:21 http://ftpmaster.internal/ubuntu resolute/main amd64 ocl-icd-libopencl1 amd64 2.3.4-1 [40.9 kB] 185s Get:22 http://ftpmaster.internal/ubuntu resolute/universe amd64 libhwloc-plugins amd64 2.12.2-1build1 [21.4 kB] 185s Get:23 http://ftpmaster.internal/ubuntu resolute/universe amd64 libopenmpi40 amd64 5.0.8-8ubuntu1 [3384 kB] 186s Get:24 http://ftpmaster.internal/ubuntu resolute/universe amd64 openmpi-common all 5.0.8-8ubuntu1 [108 kB] 186s Get:25 http://ftpmaster.internal/ubuntu resolute/universe amd64 openmpi-bin amd64 5.0.8-8ubuntu1 [201 kB] 186s Get:26 http://ftpmaster.internal/ubuntu resolute/universe amd64 mpi-default-bin amd64 1.20 [2658 B] 186s Get:27 http://ftpmaster.internal/ubuntu resolute/universe amd64 libscalapack-openmpi2.2 amd64 2.2.2-5 [1839 kB] 186s Get:28 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 libelpa19 amd64 2022.11.001-4build1 [424 kB] 186s Get:29 http://ftpmaster.internal/ubuntu resolute/main amd64 libfftw3-double3 amd64 3.3.10-2fakesync1build2 [860 kB] 186s Get:30 http://ftpmaster.internal/ubuntu resolute/universe amd64 libint2-2t64 amd64 2.7.2-1.2 [5397 kB] 186s Get:31 http://ftpmaster.internal/ubuntu resolute/universe amd64 libsymspg2 amd64 2.7.0-1 [209 kB] 186s Get:32 http://ftpmaster.internal/ubuntu resolute/universe amd64 libxc9 amd64 5.2.3-3.1 [3989 kB] 186s Get:33 http://ftpmaster.internal/ubuntu resolute/universe amd64 cp2k amd64 2025.1-1.1 [20.2 MB] 186s Fetched 99.7 MB in 2s (47.9 MB/s) 186s Selecting previously unselected package cp2k-data. 187s (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 ... 83962 files and directories currently installed.) 187s Preparing to unpack .../00-cp2k-data_2025.1-1.1_all.deb ... 187s Unpacking cp2k-data (2025.1-1.1) ... 188s Selecting previously unselected package libblas3:amd64. 188s Preparing to unpack .../01-libblas3_3.12.1-7ubuntu1_amd64.deb ... 188s Unpacking libblas3:amd64 (3.12.1-7ubuntu1) ... 188s Selecting previously unselected package libgfortran5:amd64. 188s Preparing to unpack .../02-libgfortran5_15.2.0-12ubuntu1_amd64.deb ... 188s Unpacking libgfortran5:amd64 (15.2.0-12ubuntu1) ... 188s Selecting previously unselected package liblapack3:amd64. 188s Preparing to unpack .../03-liblapack3_3.12.1-7ubuntu1_amd64.deb ... 188s Unpacking liblapack3:amd64 (3.12.1-7ubuntu1) ... 188s Selecting previously unselected package libevent-pthreads-2.1-7t64:amd64. 188s Preparing to unpack .../04-libevent-pthreads-2.1-7t64_2.1.12-stable-10build2_amd64.deb ... 188s Unpacking libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10build2) ... 188s Selecting previously unselected package libpsm2-2. 188s Preparing to unpack .../05-libpsm2-2_11.2.185-2.1_amd64.deb ... 188s Unpacking libpsm2-2 (11.2.185-2.1) ... 188s Selecting previously unselected package librdmacm1t64:amd64. 188s Preparing to unpack .../06-librdmacm1t64_61.0-2ubuntu1_amd64.deb ... 188s Unpacking librdmacm1t64:amd64 (61.0-2ubuntu1) ... 188s Selecting previously unselected package libfabric1:amd64. 188s Preparing to unpack .../07-libfabric1_2.1.0-1.1build1_amd64.deb ... 188s Unpacking libfabric1:amd64 (2.1.0-1.1build1) ... 188s Selecting previously unselected package libhwloc15:amd64. 188s Preparing to unpack .../08-libhwloc15_2.12.2-1build1_amd64.deb ... 188s Unpacking libhwloc15:amd64 (2.12.2-1build1) ... 188s Selecting previously unselected package libamd-comgr3:amd64. 188s Preparing to unpack .../09-libamd-comgr3_7.1.0+dfsg-0ubuntu4_amd64.deb ... 188s Unpacking libamd-comgr3:amd64 (7.1.0+dfsg-0ubuntu4) ... 189s Selecting previously unselected package libhsakmt1:amd64. 189s Preparing to unpack .../10-libhsakmt1_6.4.3+dfsg-3_amd64.deb ... 189s Unpacking libhsakmt1:amd64 (6.4.3+dfsg-3) ... 189s Selecting previously unselected package libhsa-runtime64-1:amd64. 189s Preparing to unpack .../11-libhsa-runtime64-1_6.4.3+dfsg-3_amd64.deb ... 189s Unpacking libhsa-runtime64-1:amd64 (6.4.3+dfsg-3) ... 189s Selecting previously unselected package libamdhip64-6:amd64. 189s Preparing to unpack .../12-libamdhip64-6_6.4.3-4_amd64.deb ... 189s Unpacking libamdhip64-6:amd64 (6.4.3-4) ... 189s Selecting previously unselected package libgomp1:amd64. 189s Preparing to unpack .../13-libgomp1_15.2.0-12ubuntu1_amd64.deb ... 189s Unpacking libgomp1:amd64 (15.2.0-12ubuntu1) ... 189s Selecting previously unselected package libibumad3:amd64. 189s Preparing to unpack .../14-libibumad3_61.0-2ubuntu1_amd64.deb ... 189s Unpacking libibumad3:amd64 (61.0-2ubuntu1) ... 189s Selecting previously unselected package libibmad5:amd64. 189s Preparing to unpack .../15-libibmad5_61.0-2ubuntu1_amd64.deb ... 189s Unpacking libibmad5:amd64 (61.0-2ubuntu1) ... 189s Selecting previously unselected package libucx0:amd64. 189s Preparing to unpack .../16-libucx0_1.20.0+ds-4ubuntu1_amd64.deb ... 189s Unpacking libucx0:amd64 (1.20.0+ds-4ubuntu1) ... 189s Selecting previously unselected package libpciaccess0:amd64. 189s Preparing to unpack .../17-libpciaccess0_0.18.1-1ubuntu3_amd64.deb ... 189s Unpacking libpciaccess0:amd64 (0.18.1-1ubuntu3) ... 189s Selecting previously unselected package libxnvctrl0:amd64. 189s Preparing to unpack .../18-libxnvctrl0_510.47.03-0ubuntu7_amd64.deb ... 189s Unpacking libxnvctrl0:amd64 (510.47.03-0ubuntu7) ... 189s Selecting previously unselected package libze1:amd64. 189s Preparing to unpack .../19-libze1_1.27.0-1_amd64.deb ... 189s Unpacking libze1:amd64 (1.27.0-1) ... 189s Selecting previously unselected package ocl-icd-libopencl1:amd64. 189s Preparing to unpack .../20-ocl-icd-libopencl1_2.3.4-1_amd64.deb ... 189s Unpacking ocl-icd-libopencl1:amd64 (2.3.4-1) ... 189s Selecting previously unselected package libhwloc-plugins:amd64. 189s Preparing to unpack .../21-libhwloc-plugins_2.12.2-1build1_amd64.deb ... 189s Unpacking libhwloc-plugins:amd64 (2.12.2-1build1) ... 189s Selecting previously unselected package libopenmpi40:amd64. 189s Preparing to unpack .../22-libopenmpi40_5.0.8-8ubuntu1_amd64.deb ... 189s Unpacking libopenmpi40:amd64 (5.0.8-8ubuntu1) ... 189s Selecting previously unselected package openmpi-common. 189s Preparing to unpack .../23-openmpi-common_5.0.8-8ubuntu1_all.deb ... 189s Unpacking openmpi-common (5.0.8-8ubuntu1) ... 189s Selecting previously unselected package openmpi-bin. 189s Preparing to unpack .../24-openmpi-bin_5.0.8-8ubuntu1_amd64.deb ... 189s Unpacking openmpi-bin (5.0.8-8ubuntu1) ... 189s Selecting previously unselected package mpi-default-bin. 189s Preparing to unpack .../25-mpi-default-bin_1.20_amd64.deb ... 189s Unpacking mpi-default-bin (1.20) ... 189s Selecting previously unselected package libscalapack-openmpi2.2:amd64. 189s Preparing to unpack .../26-libscalapack-openmpi2.2_2.2.2-5_amd64.deb ... 189s Unpacking libscalapack-openmpi2.2:amd64 (2.2.2-5) ... 189s Selecting previously unselected package libelpa19. 189s Preparing to unpack .../27-libelpa19_2022.11.001-4build1_amd64.deb ... 189s Unpacking libelpa19 (2022.11.001-4build1) ... 189s Selecting previously unselected package libfftw3-double3:amd64. 189s Preparing to unpack .../28-libfftw3-double3_3.3.10-2fakesync1build2_amd64.deb ... 189s Unpacking libfftw3-double3:amd64 (3.3.10-2fakesync1build2) ... 189s Selecting previously unselected package libint2-2t64. 189s Preparing to unpack .../29-libint2-2t64_2.7.2-1.2_amd64.deb ... 189s Unpacking libint2-2t64 (2.7.2-1.2) ... 190s Selecting previously unselected package libsymspg2:amd64. 190s Preparing to unpack .../30-libsymspg2_2.7.0-1_amd64.deb ... 190s Unpacking libsymspg2:amd64 (2.7.0-1) ... 190s Selecting previously unselected package libxc9:amd64. 190s Preparing to unpack .../31-libxc9_5.2.3-3.1_amd64.deb ... 190s Unpacking libxc9:amd64 (5.2.3-3.1) ... 190s Selecting previously unselected package cp2k. 190s Preparing to unpack .../32-cp2k_2025.1-1.1_amd64.deb ... 190s Unpacking cp2k (2025.1-1.1) ... 190s Setting up libpciaccess0:amd64 (0.18.1-1ubuntu3) ... 190s Setting up libevent-pthreads-2.1-7t64:amd64 (2.1.12-stable-10build2) ... 190s Setting up libibumad3:amd64 (61.0-2ubuntu1) ... 190s Setting up libibmad5:amd64 (61.0-2ubuntu1) ... 190s Setting up libgomp1:amd64 (15.2.0-12ubuntu1) ... 190s Setting up libze1:amd64 (1.27.0-1) ... 190s Setting up libxnvctrl0:amd64 (510.47.03-0ubuntu7) ... 190s Setting up libsymspg2:amd64 (2.7.0-1) ... 190s Setting up libblas3:amd64 (3.12.1-7ubuntu1) ... 190s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 190s Setting up cp2k-data (2025.1-1.1) ... 190s Setting up libhwloc15:amd64 (2.12.2-1build1) ... 190s Setting up libfftw3-double3:amd64 (3.3.10-2fakesync1build2) ... 190s Setting up libgfortran5:amd64 (15.2.0-12ubuntu1) ... 190s Setting up ocl-icd-libopencl1:amd64 (2.3.4-1) ... 190s Setting up libamd-comgr3:amd64 (7.1.0+dfsg-0ubuntu4) ... 190s Setting up libpsm2-2 (11.2.185-2.1) ... 190s Setting up openmpi-common (5.0.8-8ubuntu1) ... 190s Setting up librdmacm1t64:amd64 (61.0-2ubuntu1) ... 190s Setting up libint2-2t64 (2.7.2-1.2) ... 190s Setting up libhsakmt1:amd64 (6.4.3+dfsg-3) ... 190s Setting up libxc9:amd64 (5.2.3-3.1) ... 190s Setting up libfabric1:amd64 (2.1.0-1.1build1) ... 190s Setting up liblapack3:amd64 (3.12.1-7ubuntu1) ... 190s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 190s Setting up libhwloc-plugins:amd64 (2.12.2-1build1) ... 190s Setting up libhsa-runtime64-1:amd64 (6.4.3+dfsg-3) ... 190s Setting up libamdhip64-6:amd64 (6.4.3-4) ... 190s Setting up libucx0:amd64 (1.20.0+ds-4ubuntu1) ... 190s Setting up libopenmpi40:amd64 (5.0.8-8ubuntu1) ... 190s Setting up openmpi-bin (5.0.8-8ubuntu1) ... 190s update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode 190s 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 190s update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode 190s Setting up mpi-default-bin (1.20) ... 190s Setting up libscalapack-openmpi2.2:amd64 (2.2.2-5) ... 190s Setting up libelpa19 (2022.11.001-4build1) ... 190s Setting up cp2k (2025.1-1.1) ... 190s Processing triggers for man-db (2.13.1-1) ... 194s Processing triggers for libc-bin (2.42-2ubuntu4) ... 194s autopkgtest [17:52:37]: test testsuite.sh: [----------------------- 194s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 194s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 194s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 194s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 195s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 196s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 196s dpkg-architecture: warning: cannot determine CC system type, falling back to default (native compilation) 196s make: pkg-config: No such file or directory 196s make: dh: No such file or directory 196s make: pkg-config: No such file or directory 196s dh /usr/share/mpi-default-dev/debian_defaults 196s debian/rules:74: update target 'override_dh_auto_test' due to: target does not exist 196s chmod +x tools/regtesting/do_regtest 196s (cd tools/regtesting; ARCH=Linux-`uname -m`-gfortran ./do_regtest \ 196s -config ../../debian/regtest.config \ 196s -restrictdir ATOM/regtest-2 \ 196s -restrictdir DFTB/regtest-nonscc \ 196s -restrictdir FARMING/regtest-1 \ 196s -restrictdir FE/regtest-2 \ 196s -restrictdir Fist/regtest-11 \ 196s -restrictdir LIBTEST \ 196s -restrictdir MC/regtest \ 196s -restrictdir NEB/regtest-1 \ 196s -restrictdir optimize_input/regtest-1 \ 196s -restrictdir QMMM/QS/regtest-2-erf \ 196s -restrictdir QMMM/QS/regtest-4 \ 196s -restrictdir QMMM/QS/regtest-gapw \ 196s -restrictdir QMMM/QS/regtest-lrigpw \ 196s -restrictdir QMMM/SE/regtest_2 \ 196s -restrictdir QMMM/DFTB/regtest \ 196s -restrictdir QS/regtest-all-electron \ 196s -restrictdir QS/regtest-almo-eda \ 196s -restrictdir QS/regtest-cdft-3-1 \ 196s -restrictdir QS/regtest-dm-ls-scf-4 \ 196s -restrictdir QS/regtest-double-hybrid-2 \ 196s -restrictdir QS/regtest-elpa \ 196s -restrictdir QS/regtest-fftw \ 196s -restrictdir QS/regtest-gapw-2 \ 196s -restrictdir QS/regtest-gpw-2-1 \ 196s -restrictdir QS/regtest-hfx-periodic \ 196s -restrictdir QS/regtest-hfx-stress \ 196s -restrictdir QS/regtest-hirshfeld \ 196s -restrictdir QS/regtest-hybrid-1 \ 196s -restrictdir QS/regtest-libxc \ 196s -restrictdir QS/regtest-linearscaling \ 196s -restrictdir QS/regtest-lvlshift \ 196s -restrictdir QS/regtest-md-lgvregion \ 196s -restrictdir QS/regtest-mp2-1 \ 196s -restrictdir QS/regtest-mp2-grad \ 196s -restrictdir QS/regtest-optbas \ 196s -restrictdir QS/regtest-ot-refine-3 \ 196s -restrictdir QS/regtest-pao-3 \ 196s -restrictdir QS/regtest-polar \ 196s -restrictdir QS/regtest-properties/resp \ 196s -restrictdir QS/regtest-ps-implicit-2-3 \ 196s -restrictdir QS/regtest-ri-mp2 \ 196s -restrictdir QS/regtest-ri-rpa \ 196s -restrictdir QS/regtest-sccs-2 \ 196s -restrictdir QS/regtest-tddfpt \ 196s -restrictdir QS/regtest-tddfpt-force-2 \ 196s -restrictdir QS/regtest-tddfpt-lri \ 196s -restrictdir SCPTB/regtest-1 \ 196s -restrictdir SE/regtest-3-1 \ 196s -restrictdir SWARM/regtest-glbopt-1) 196s *************************** testing started ****************************** 196s started on Sat Feb 7 17:52:39 UTC 2026 196s configuration: Linux-x86_64-gfortran-psmp 196s regtesting location summary file: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/summary.txt 196s regtesting location error_summary file: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/error_summary 196s regtesting location memory_summary file: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/memory_summary 196s regtesting location output dir: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39 196s regtesting location last dir: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//LAST-Linux-x86_64-gfortran-psmp 196s ---------------------------- Settings ------------------------------------ 196s maxtasks = 2 196s numprocs = 1 196s OMP_NUM_THREADS = 2 196s OMP_STACKSIZE = (default) 196s KMP_STACKSIZE = (not set) 196s cp2k_run_prefix = 196s cp2k_run_postfix = 196s cp2k_prefix = /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..///exe/Linux-x86_64-gfortran/cp2k.psmp 196s cp2k_postfix = 196s cp2k_version = psmp 196s dir_triplet = Linux-x86_64-gfortran 196s job_max_time = 400 196s leakcheck = NO 196s doretest = no 196s nobuild = nobuild 196s quick = quick 196s shard = 1 / 1 196s skiptest = noskiptest 196s do_unit_test = yes 196s farming = no 196s maxbuildtasks = 2 196s mem_limit = unlimited 196s restrict_dirs = ATOM/regtest-2 196s restrict_dirs = DFTB/regtest-nonscc 196s restrict_dirs = FARMING/regtest-1 196s restrict_dirs = FE/regtest-2 196s restrict_dirs = Fist/regtest-11 196s restrict_dirs = LIBTEST 196s restrict_dirs = MC/regtest 196s restrict_dirs = NEB/regtest-1 196s restrict_dirs = optimize_input/regtest-1 196s restrict_dirs = QMMM/QS/regtest-2-erf 196s restrict_dirs = QMMM/QS/regtest-4 196s restrict_dirs = QMMM/QS/regtest-gapw 196s restrict_dirs = QMMM/QS/regtest-lrigpw 196s restrict_dirs = QMMM/SE/regtest_2 196s restrict_dirs = QMMM/DFTB/regtest 196s restrict_dirs = QS/regtest-all-electron 196s restrict_dirs = QS/regtest-almo-eda 196s restrict_dirs = QS/regtest-cdft-3-1 196s restrict_dirs = QS/regtest-dm-ls-scf-4 196s restrict_dirs = QS/regtest-double-hybrid-2 196s restrict_dirs = QS/regtest-elpa 196s restrict_dirs = QS/regtest-fftw 196s restrict_dirs = QS/regtest-gapw-2 196s restrict_dirs = QS/regtest-gpw-2-1 196s restrict_dirs = QS/regtest-hfx-periodic 196s restrict_dirs = QS/regtest-hfx-stress 196s restrict_dirs = QS/regtest-hirshfeld 196s restrict_dirs = QS/regtest-hybrid-1 196s restrict_dirs = QS/regtest-libxc 196s restrict_dirs = QS/regtest-linearscaling 196s restrict_dirs = QS/regtest-lvlshift 196s restrict_dirs = QS/regtest-md-lgvregion 196s restrict_dirs = QS/regtest-mp2-1 196s restrict_dirs = QS/regtest-mp2-grad 196s restrict_dirs = QS/regtest-optbas 196s restrict_dirs = QS/regtest-ot-refine-3 196s restrict_dirs = QS/regtest-pao-3 196s restrict_dirs = QS/regtest-polar 196s restrict_dirs = QS/regtest-properties/resp 196s restrict_dirs = QS/regtest-ps-implicit-2-3 196s restrict_dirs = QS/regtest-ri-mp2 196s restrict_dirs = QS/regtest-ri-rpa 196s restrict_dirs = QS/regtest-sccs-2 196s restrict_dirs = QS/regtest-tddfpt 196s restrict_dirs = QS/regtest-tddfpt-force-2 196s restrict_dirs = QS/regtest-tddfpt-lri 196s restrict_dirs = SCPTB/regtest-1 196s restrict_dirs = SE/regtest-3-1 196s restrict_dirs = SWARM/regtest-glbopt-1 196s --------------------------- GIT ------------------------------------------ 196s CommitSHA: 196s --------------------------- Resource limits ------------------------------ 196s RESOURCE DESCRIPTION SOFT HARD UNITS 196s AS address space limit unlimited unlimited bytes 196s CORE max core file size 0 unlimited bytes 196s CPU CPU time unlimited unlimited seconds 196s DATA max data size unlimited unlimited bytes 196s FSIZE max file size unlimited unlimited bytes 196s LOCKS max number of file locks held unlimited unlimited locks 196s MEMLOCK max locked-in-memory address space 8388608 8388608 bytes 196s MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes 196s NICE max nice prio allowed to raise 0 0 196s NOFILE max number of open files 1024 524288 files 196s NPROC max number of processes 15324 15324 processes 196s RSS max resident set size unlimited unlimited bytes 196s RTPRIO max real-time priority 0 0 196s RTTIME timeout for real-time tasks unlimited unlimited microsecs 196s SIGPENDING max number of pending signals 15324 15324 signals 196s STACK max stack size 8388608 unlimited bytes 196s --------------------------- SELinux -------------------------------------- 196s No SELinux installation found 196s --------------------------- Preparations --------------------------------- 196s Quick testing, no realclean 196s No build, continue regression testing 196s ------------------------ regtesting cp2k --------------------------------- 196s ------------------------- dynamic libraries linked ----------------------- 196s ldd /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..///exe/Linux-x86_64-gfortran/cp2k.psmp : 196s linux-vdso.so.1 (0x00007d130aa28000) 196s liblapack.so.3 => /usr/lib/x86_64-linux-gnu/liblapack.so.3 (0x00007d1306400000) 196s libblas.so.3 => /usr/lib/x86_64-linux-gnu/libblas.so.3 (0x00007d130a965000) 196s libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007d1306000000) 196s libfftw3_threads.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_threads.so.3 (0x00007d130a95b000) 196s libint2.so.2 => /usr/lib/x86_64-linux-gnu/libint2.so.2 (0x00007d1303c00000) 196s libxc.so.9 => /usr/lib/x86_64-linux-gnu/libxc.so.9 (0x00007d1303000000) 196s libxcf03.so.9 => /usr/lib/x86_64-linux-gnu/libxcf03.so.9 (0x00007d130a950000) 196s libsymspg.so.2 => /usr/lib/x86_64-linux-gnu/libsymspg.so.2 (0x00007d1302e3d000) 196s libmpi_mpifh.so.40 => /usr/lib/x86_64-linux-gnu/libmpi_mpifh.so.40 (0x00007d130a8d9000) 196s libscalapack-openmpi.so.2.2 => /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so.2.2 (0x00007d1302800000) 196s libelpa.so.19 => /usr/lib/x86_64-linux-gnu/libelpa.so.19 (0x00007d13062b8000) 196s libgfortran.so.5 => /usr/lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007d1302400000) 196s libm.so.6 => /usr/lib/x86_64-linux-gnu/libm.so.6 (0x00007d1303b03000) 196s libmvec.so.1 => /usr/lib/x86_64-linux-gnu/libmvec.so.1 (0x00007d1302305000) 196s libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007d130a87e000) 196s libgcc_s.so.1 => /usr/lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007d1306bd3000) 196s libc.so.6 => /usr/lib/x86_64-linux-gnu/libc.so.6 (0x00007d1302000000) 196s libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007d1301c00000) 196s /lib64/ld-linux-x86-64.so.2 (0x00007d130aa2a000) 196s libmpi.so.40 => /usr/lib/x86_64-linux-gnu/libmpi.so.40 (0x00007d1301800000) 196s libopen-pal.so.80 => /usr/lib/x86_64-linux-gnu/libopen-pal.so.80 (0x00007d1301ea1000) 196s libpsm2.so.2 => /usr/lib/x86_64-linux-gnu/libpsm2.so.2 (0x00007d1306b6c000) 196s libfabric.so.1 => /usr/lib/x86_64-linux-gnu/libfabric.so.1 (0x00007d130165b000) 196s libucp.so.0 => /usr/lib/x86_64-linux-gnu/libucp.so.0 (0x00007d13014e3000) 196s libucs.so.0 => /usr/lib/x86_64-linux-gnu/libucs.so.0 (0x00007d1306248000) 196s libevent_core-2.1.so.7 => /usr/lib/x86_64-linux-gnu/libevent_core-2.1.so.7 (0x00007d1306b37000) 196s libevent_pthreads-2.1.so.7 => /usr/lib/x86_64-linux-gnu/libevent_pthreads-2.1.so.7 (0x00007d130a875000) 196s libhwloc.so.15 => /usr/lib/x86_64-linux-gnu/libhwloc.so.15 (0x00007d1305f9c000) 196s libpmix.so.2 => /usr/lib/x86_64-linux-gnu/libpmix.so.2 (0x00007d1301200000) 196s libucm.so.0 => /usr/lib/x86_64-linux-gnu/libucm.so.0 (0x00007d1306b1a000) 196s libuct.so.0 => /usr/lib/x86_64-linux-gnu/libuct.so.0 (0x00007d1305f52000) 196s libnl-3.so.200 => /usr/lib/x86_64-linux-gnu/libnl-3.so.200 (0x00007d1302e1a000) 196s libnuma.so.1 => /usr/lib/x86_64-linux-gnu/libnuma.so.1 (0x00007d130a865000) 196s librdmacm.so.1 => /usr/lib/x86_64-linux-gnu/librdmacm.so.1 (0x00007d1303ae2000) 196s libefa.so.1 => /usr/lib/x86_64-linux-gnu/libefa.so.1 (0x00007d1305f43000) 196s libibverbs.so.1 => /usr/lib/x86_64-linux-gnu/libibverbs.so.1 (0x00007d1302df5000) 196s libudev.so.1 => /usr/lib/x86_64-linux-gnu/libudev.so.1 (0x00007d13027b9000) 196s libnl-route-3.so.200 => /usr/lib/x86_64-linux-gnu/libnl-route-3.so.200 (0x00007d130226f000) 196s -------------------------------------------------------------------------- 196s Copying tests into working directory ... done! 197s CP2K supports: cp2kflags: omp libint fftw3 libxc elpa parallel scalapack spglib 197s Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 197s Skipping QS/regtest-cusolver : missing required feature : cusolvermp 197s Skipping QS/regtest-dlaf : missing required feature : dlaf 197s Skipping QS/regtest-dlaf-2 : missing required feature : dlaf 197s Skipping xTB/regtest-gfn0 : missing required feature : libdftd4 197s Skipping xTB/regtest-gfn0-m1 : missing required feature : libdftd4 197s Skipping xTB/regtest-gfn0-m2 : missing required feature : libdftd4 197s Skipping xTB/regtest-gfn0-m3 : missing required feature : libdftd4 197s Skipping xTB/regtest-gfn0-m4 : missing required feature : libdftd4 197s Skipping QS/regtest-ec : missing required feature : libvori 197s Skipping QS/regtest-gpw-1 : missing required feature : libvori 197s Skipping SIRIUS/regtest-1 : missing required feature : sirius 197s Skipping QS/regtest-mp2-grad-1 : missing required feature : libvori 197s Skipping QS/regtest-gapw : missing required feature : libvori 198s Skipping QS/regtest-pao-5 : missing required feature : libtorch 198s Skipping QS/regtest-mp2-block : missing required feature : mpiranks%2==0 198s Skipping Fist/regtest-nequip : missing required feature : libtorch 198s Skipping QS/regtest-ecp-2 : missing required feature : libgrpp 198s Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks%2==0 198s Skipping QS/regtest-pexsi : missing required feature : pexsi 198s Skipping QS/regtest-cdft-3 : missing required feature : mpiranks%2==0 198s Skipping Fist/regtest-allegro : missing required feature : libtorch 198s Skipping QS/regtest-dft-vdw-corr-4 : missing required feature : libdftd4 198s Skipping QS/regtest-ecp : missing required feature : libgrpp 198s Skipping QS/regtest-as-3 : missing required feature : mpiranks%2==0 198s Skipping QS/regtest-smeagol-2 : missing required feature : libsmeagol 198s Skipping LIBTEST/libbqb : missing required feature : libbqb 198s Skipping TMC/regtest : missing required feature : mpiranks>1 198s Skipping LIBTEST/libvori : missing required feature : libvori 199s Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 199s Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 199s Skipping Fist/regtest-deepmd : missing required feature : deepmd 199s Skipping Fist/regtest-plumed2 : missing required feature : plumed2 199s Skipping Fist/regtest-quip : missing required feature : quip 199s Skipping QS/regtest-eht-guess : missing required feature : libdftd4 199s Skipping QS/regtest-trexio : missing required feature : trexio 199s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt-force-2 (1 of 47) 221s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt-force-2 221s h2o_f11.inp -17.23440655157914 RUNTIME FAIL 221s h2o_f12.inp -17.24573437816507 RUNTIME FAIL 221s h2o_f13.inp -17.23452935546843 RUNTIME FAIL 221s h2o_f14.inp -17.23440655155847 RUNTIME FAIL 221s h2o_f15.inp -17.23102902574074 RUNTIME FAIL 221s h2o_f16.inp -17.23102902574070 RUNTIME FAIL 221s h2o_f17.inp -17.23102902574071 RUNTIME FAIL 221s h2o_f18.inp RUNTIME FAIL 221s h2o_f19.inp -17.23102902573192 RUNTIME FAIL 221s h2o_f20.inp -17.23232840030502 RUNTIME FAIL 221s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt-force-2 (1 of 47) done in 23.00 sec 221s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/LIBTEST (2 of 47) 265s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/LIBTEST 265s test_01.inp - OK ( 2.50 sec) 265s test_02.inp - OK ( 0.81 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 ( 10.16 sec) 265s test_pw_05.inp - OK ( 0.01 sec) 265s test_cp_fm_gemm_01.inp - OK ( 0.57 sec) 265s test_cp_fm_gemm_02.inp - OK ( 0.36 sec) 265s eig.inp - OK ( 0.01 sec) 265s dbcsr_mm_blas.inp - OK ( 0.03 sec) 265s dbcsr_multistack.inp - OK ( 0.10 sec) 265s dbcsr_types.inp - OK ( 0.06 sec) 265s dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.44 sec) 265s dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.41 sec) 265s dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.38 sec) 265s dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.35 sec) 265s dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.34 sec) 265s dbcsr_blocks_06.inp 165599.60719889530 OK ( 0.01 sec) 265s dbcsr_types_01.inp 215164151.09111804 OK ( 0.07 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 ( 2.04 sec) 265s dbm_blocks_01.inp 20978908949.261597 OK ( 0.37 sec) 265s dbm_blocks_02.inp 21229174127.238670 OK ( 0.34 sec) 265s dbm_blocks_03.inp 21561533688.640694 OK ( 0.28 sec) 265s dbm_blocks_04.inp 21304439095.777515 OK ( 0.30 sec) 265s dbm_blocks_05.inp 21455488291.450775 OK ( 0.29 sec) 265s dbm_blocks_06.inp 165599.60719889469 OK ( 0.01 sec) 265s dbm_order_N.inp 1910924.8949438117 OK ( 0.59 sec) 265s test_eri_mme_accuracy.inp - OK ( 0.73 sec) 265s test_eri_mme_accuracy_longrange.inp - OK ( 0.74 sec) 265s test_eri_mme_accuracy_yukawa.inp - OK ( 0.73 sec) 265s test_eri_mme_performance.inp - OK ( 1.11 sec) 265s test_minimax.inp - OK ( 0.55 sec) 265s test_shg_integrals_01.inp - OK ( 1.07 sec) 265s test_shg_integrals_02.inp - OK ( 0.55 sec) 265s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/LIBTEST (2 of 47) done in 44.00 sec 265s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-libxc (3 of 47) 284s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-libxc 284s H2O-hybrid-b3lyp_libxc_uks.inp RUNTIME FAIL 284s H2O_pbe_libxc_tddfpt-s.inp RUNTIME FAIL 284s H2O_lda_libxc_tddfpt-s.inp RUNTIME FAIL 284s H2O_pbe_libxc_tddfpt-t_uks.inp RUNTIME FAIL 284s H2O-hybrid-b3lyp_libxc.inp RUNTIME FAIL 284s H2O-hybrid-wb97mv-libxc.inp RUNTIME FAIL 284s H2O-hybrid-cam-lda0.inp RUNTIME FAIL 284s H2O_lda_libxc_tddfpt-t_uks.inp RUNTIME FAIL 284s H2O-tpssx_libxc.inp RUNTIME FAIL 284s diamond_br89_libxc_uks.inp RUNTIME FAIL 284s diamond_br89_libxc.inp RUNTIME FAIL 284s H2O-tpss_lsd.inp RUNTIME FAIL 284s H2O-hybrid-wb97x2lp-libxc.inp RUNTIME FAIL 284s H2O-hybrid-wb97x2tqz-libxc.inp RUNTIME FAIL 284s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-libxc (3 of 47) done in 20.00 sec 284s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hfx-periodic (4 of 47) 306s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hfx-periodic 306s H2O-trunc-2.inp RUNTIME FAIL 306s H2O-trunc-auto.inp RUNTIME FAIL 306s H2O-coul-0.inp RUNTIME FAIL 306s H2O-trunc-auto-md.inp -0.752385976642E+02 OK ( 2.81 sec) 306s CH3-trunc-auto.inp -39.13005530688503 OK ( 2.12 sec) 306s CH3-trunc-1.inp RUNTIME FAIL 306s CH3-trunc-auto-md.inp -0.387264301986E+02 OK ( 4.89 sec) 306s CH3-coul-0.inp RUNTIME FAIL 306s h2o-respa.inp RUNTIME FAIL 306s h2o-respa_restart.inp RUNTIME FAIL 306s H2O-id-auto.inp RUNTIME FAIL 306s graphene_periodic_XY.inp RUNTIME FAIL 306s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hfx-periodic (4 of 47) done in 23.00 sec 306s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/ATOM/regtest-2 (5 of 47) 333s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/ATOM/regtest-2 333s H.inp -0.499999999830 OK ( 0.14 sec) 333s He_1.inp -1.399307796698 OK ( 0.02 sec) 333s He_2.inp -1.336212351224 OK ( 0.02 sec) 333s He_3.inp -1.416270865184 OK ( 0.02 sec) 333s He_5.inp -1.408879880907 OK ( 0.02 sec) 333s F_1.inp -24.171954774816 OK ( 0.05 sec) 333s F_2.inp -24.171954774816 OK ( 0.06 sec) 333s F_3.inp -24.171954774816 OK ( 0.05 sec) 333s F_4.inp -23.517790822115 OK ( 0.04 sec) 333s F_5.inp -23.437623684262 OK ( 0.04 sec) 333s U.inp -25598.253318868756 OK ( 2.74 sec) 333s Ru.inp -15.9518066199 OK ( 1.45 sec) 333s Ru_basis.inp -15.951806619855 OK ( 0.04 sec) 333s Ru_conf.inp -15.9897774741 OK ( 2.61 sec) 333s atom_1.inp -0.462506882641 OK ( 0.03 sec) 333s atom_2.inp -0.356859139125 OK ( 0.03 sec) 333s atom_3.inp -0.462506882641 OK ( 0.03 sec) 333s atom_4.inp -0.146531730136 OK ( 0.04 sec) 333s atom_5.inp -0.462506882641 OK ( 0.04 sec) 333s atom_c1.inp -0.460470116001 OK ( 0.01 sec) 333s atom_c2.inp -0.348633649362 OK ( 0.01 sec) 333s atom_c3.inp -0.460470116001 OK ( 0.02 sec) 333s atom_c4.inp -0.038182392054 OK ( 0.01 sec) 333s atom_c5.inp -0.460470116001 OK ( 0.01 sec) 333s slater_0.inp -2.847630187388 OK ( 0.01 sec) 333s slater_1.inp -526.292493965898 OK ( 0.01 sec) 333s slater_2.inp -24.243036046111 OK ( 0.15 sec) 333s slater_3.inp -2.838751324071 OK ( 0.01 sec) 333s slater_4.inp 8.063992740899 OK ( 0.02 sec) 333s slater_5.inp 109583.1142107928 OK ( 0.02 sec) 333s slater_6.inp 3762956.0613394668 OK ( 0.09 sec) 333s slater_7.inp -2.8616551305 OK ( 0.53 sec) 333s slater_8.inp -0.1875976021 OK ( 0.03 sec) 333s slater_9.inp -525.7615443522 OK ( 0.09 sec) 333s slater_10.inp -2.841058209720 OK ( 0.01 sec) 333s Hg.inp -19601.624766751025 OK ( 1.66 sec) 333s C.inp -37.799871796427 OK ( 0.15 sec) 333s C_ADMM.inp -37.758721798836 OK ( 0.14 sec) 333s C_tpss.inp -37.801438870459 OK ( 0.20 sec) 333s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/ATOM/regtest-2 (5 of 47) done in 28.00 sec 333s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ri-rpa (6 of 47) 346s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ri-rpa 346s RI_RPA_H2O.inp RUNTIME FAIL 346s RI_RPA_H2O_overlap_metric.inp RUNTIME FAIL 346s RI_RPA_CH3.inp RUNTIME FAIL 346s RI_RPA_H2O_SYRK.inp RUNTIME FAIL 346s RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 2.12 sec) 346s RI_RPA_H2O_minimax.inp RUNTIME FAIL 346s RI_RPA_H2O_PBE0.inp RUNTIME FAIL 346s RI_RPA_H2O_PBE0_ADMM1.inp RUNTIME FAIL 346s RI_RPA_H2O_Obara_Saika.inp RUNTIME FAIL 346s RI_RPA_H2O_svd.inp RUNTIME FAIL 346s RI_RPA_H2O_overlap_metric_svd.inp RUNTIME FAIL 346s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ri-rpa (6 of 47) done in 14.00 sec 346s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/MC/regtest (7 of 47) 371s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/MC/regtest 371s MC_QS.inp RUNTIME FAIL 371s MC_QS_restart.inp RUNTIME FAIL 371s GEMC_NpT_box1.inp 0.49826574 OK ( 0.59 sec) 371s GEMC_NVT_box1.inp 0.49803069 OK ( 0.66 sec) 371s GEMC_swap_box1.inp 0.55872200 OK ( 1.80 sec) 371s canonical.inp 0.55333815 OK ( 0.10 sec) 371s canonical_bias.inp 0.38566238 OK ( 0.33 sec) 371s virial.inp -.723498E+03 OK ( 0.33 sec) 371s hmc.inp -2.49775342 OK ( 15.63 sec) 371s MC_QS_cluster.inp RUNTIME FAIL 371s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/MC/regtest (7 of 47) done in 26.00 sec 371s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-lvlshift (8 of 47) 379s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-lvlshift 379s c2h2-gpw-inverse.inp RUNTIME FAIL 379s c2h2-gpw-inverse.inp RUNTIME FAIL 379s c2h2-gpw-off.inp RUNTIME FAIL 379s c2h2-gpw-off.inp RUNTIME FAIL 379s c2h2-gpw-reduce.inp RUNTIME FAIL 379s c2h2-gpw-reduce.inp RUNTIME FAIL 379s c2h2-gpw-restore.inp RUNTIME FAIL 379s c2h2-gpw-restore.inp RUNTIME FAIL 379s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-lvlshift (8 of 47) done in 9.00 sec 379s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/DFTB/regtest-nonscc (9 of 47) 394s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/DFTB/regtest-nonscc 394s ch2o-1.inp -5.82072731467941 OK ( 0.03 sec) 394s ch2o-2.inp -5.82159061359821 OK ( 0.07 sec) 394s ch2o-3.inp -5.81373413468792 OK ( 0.06 sec) 394s ch2o-r.inp -5.81373413468792 OK ( 0.06 sec) 394s h2-1.inp -0.70875565358819 OK ( 0.01 sec) 394s h2-2.inp -0.70875565358819 OK ( 0.01 sec) 394s h2-3.inp -0.70875565358819 OK ( 0.02 sec) 394s h2-4.inp -0.71042952969308 OK ( 0.07 sec) 394s h2o-32_1.inp RUNTIME FAIL 394s h2o-32_2.inp RUNTIME FAIL 394s h2o-32_3.inp RUNTIME FAIL 394s h2o-32_4.inp RUNTIME FAIL 394s MoS.inp -2.99616182900092 OK ( 0.20 sec) 394s n2.inp -4.86560729574766 OK ( 0.04 sec) 394s s2.inp -4.83731808711857 OK ( 0.07 sec) 394s ch2o_atprop.inp -5.81281420275335 OK ( 0.03 sec) 394s MoS_atprop.inp -2.99616182900092 OK ( 0.20 sec) 394s h2o-32_atprop.inp RUNTIME FAIL 394s co2_1.inp -8.55586246566686 OK ( 0.02 sec) 394s co2_2.inp -8.55586246566686 OK ( 0.02 sec) 394s co2_3.inp -8.55586246566686 OK ( 0.03 sec) 394s si_kp1.inp -10.06358203475393 OK ( 0.38 sec) 394s si_kp2.inp - OK ( 3.07 sec) 394s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/DFTB/regtest-nonscc (9 of 47) done in 16.00 sec 394s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt (10 of 47) 418s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt 418s H2O_tddfpt-s-1.inp RUNTIME FAIL 418s H2O_tddfpt-t-1.inp RUNTIME FAIL 418s NO_tddfpt-s-1.inp 0.319837E+00 OK ( 3.67 sec) 418s NO_tddfpt-t-1.inp 0.324319E+00 OK ( 3.60 sec) 418s H2O_tddfpt-s-2.inp RUNTIME FAIL 418s H2O_tddfpt-t-2.inp RUNTIME FAIL 418s NO_tddfpt-t-2.inp 0.340342E+00 OK ( 4.02 sec) 418s H2O_tddfpt-s-3.inp RUNTIME FAIL 418s H2O_tddfpt-t-3.inp RUNTIME FAIL 418s NO_tddfpt-s-3.inp 0.326331E+00 OK ( 2.57 sec) 418s NO_tddfpt-t-3.inp 0.340342E+00 OK ( 4.00 sec) 418s H2O_tddfpt_NTO.inp RUNTIME FAIL 418s H2O_tddfpt_NTO_slist.inp RUNTIME FAIL 418s H2O_tddfpt_NTO_restart.inp RUNTIME FAIL 418s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt (10 of 47) done in 25.00 sec 418s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt-lri (11 of 47) 438s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt-lri 438s h2o_lri01_only_es.inp RUNTIME FAIL 438s h2o_lri02_es_and_gs.inp RUNTIME FAIL 438s h2o_hfxlr.inp RUNTIME FAIL 438s h2o_t01.inp RUNTIME FAIL 438s h2o_t02.inp RUNTIME FAIL 438s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-tddfpt-lri (11 of 47) done in 21.00 sec 438s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/DFTB/regtest (12 of 47) 459s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/DFTB/regtest 459s wdim_scc.inp -4.071762227106625 OK ( 0.04 sec) 459s wdim_nonscc.inp -4.103196491657342 OK ( 0.03 sec) 459s wdimmc_scc.inp -4.073207386660247 OK ( 0.05 sec) 459s wdimmc_nonscc.inp -4.104297786205957 OK ( 0.04 sec) 459s epc_1.inp -4.071784048619485 OK ( 0.06 sec) 459s epc_2.inp -4.071742011375123 OK ( 0.04 sec) 459s epc_3.inp -4.103221098162718 OK ( 0.06 sec) 459s epc_4.inp -4.071792193944630 OK ( 0.08 sec) 459s fdeb_1.inp - OK ( 1.36 sec) 459s fdeb_2.inp - OK ( 1.88 sec) 459s fdeb_3.inp - OK ( 0.37 sec) 459s fdeb_4.inp - OK ( 2.40 sec) 459s fdeb_5.inp - OK ( 0.89 sec) 459s fdeb_6.inp - OK ( 2.90 sec) 459s fdeb_7.inp - OK ( 4.47 sec) 459s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/DFTB/regtest (12 of 47) done in 22.00 sec 459s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ri-mp2 (13 of 47) 466s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ri-mp2 466s RI_MP2_H2O.inp RUNTIME FAIL 466s RI_MP2_H2O_MME.inp RUNTIME FAIL 466s RI_MP2_H2O_NONORTHO_MME.inp RUNTIME FAIL 466s RI_MP2_CH3.inp RUNTIME FAIL 466s RI_MP2_CH3_single_group.inp RUNTIME FAIL 466s RI_MP2_CH3_auto.inp RUNTIME FAIL 466s RI_MP2_H2O_svd.inp RUNTIME FAIL 466s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ri-mp2 (13 of 47) done in 8.00 sec 466s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hirshfeld (14 of 47) 475s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hirshfeld 475s htest_1.inp RUNTIME FAIL 475s htest_2.inp RUNTIME FAIL 475s htest_3.inp RUNTIME FAIL 475s htest_4.inp RUNTIME FAIL 475s htest_5.inp RUNTIME FAIL 475s htest_6.inp RUNTIME FAIL 475s htest_7.inp RUNTIME FAIL 475s htest_8.inp RUNTIME FAIL 475s htest_9.inp RUNTIME FAIL 475s hlsd_1.inp RUNTIME FAIL 475s hlsd_2.inp RUNTIME FAIL 475s hlsd_3.inp RUNTIME FAIL 475s hlsd_4.inp RUNTIME FAIL 475s hlsd_5.inp RUNTIME FAIL 475s hlsd_6.inp RUNTIME FAIL 475s hlsd_7.inp RUNTIME FAIL 475s hlsd_8.inp RUNTIME FAIL 475s hlsd_9.inp RUNTIME FAIL 475s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hirshfeld (14 of 47) done in 10.00 sec 475s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-gpw-2-1 (15 of 47) 499s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-gpw-2-1 499s H2-vib.inp 3855.524137 OK ( 3.50 sec) 499s H2-vib_tc.inp -5.75148845 OK ( 3.52 sec) 499s N2_raman.inp 2662.743559 OK ( 12.17 sec) 499s H2O-2.inp RUNTIME FAIL 499s H2O-3.inp RUNTIME FAIL 499s H2O-4.inp RUNTIME FAIL 499s ZrO.inp RUNTIME FAIL 499s Ar-12.inp -21.04251999575907 OK ( 0.58 sec) 499s Ar-13.inp -21.12624107439709 OK ( 0.56 sec) 499s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-gpw-2-1 (15 of 47) done in 25.00 sec 500s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-2-erf (16 of 47) 512s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-2-erf 512s H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.17 sec) 512s H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.17 sec) 512s H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.17 sec) 512s H2O-qmmm-gauss-14-geep-5.inp -12.92642686633918 OK ( 0.17 sec) 512s H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.17 sec) 512s H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.18 sec) 512s H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.18 sec) 512s H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.18 sec) 512s H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.18 sec) 512s H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.19 sec) 512s H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.19 sec) 512s H2O-qmmm-gauss-14-geep-13.inp -12.91325023093565 OK ( 0.20 sec) 512s H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.24 sec) 512s H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 0.64 sec) 512s H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 0.61 sec) 512s H2O-qmmm-gauss-14-geep-17.inp -12.91336718382168 OK ( 0.67 sec) 512s H2O-qmmm-gauss-14-geep-18.inp -12.91336753631512 OK ( 0.85 sec) 512s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-2-erf (16 of 47) done in 14.00 sec 512s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-dm-ls-scf-4 (17 of 47) 527s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-dm-ls-scf-4 527s H2O-dft-ls-DEFAULTS.inp -17.031737705912356 OK ( 0.49 sec) 527s H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 0.48 sec) 527s H2O-dft-ls-PROOT3.inp -17.031737715859990 OK ( 0.48 sec) 527s H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.50 sec) 527s H2O-dft-ls-PROOT5.inp -17.031737600352219 OK ( 0.49 sec) 527s H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156235 OK ( 0.49 sec) 527s H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.49 sec) 527s H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156232 OK ( 0.48 sec) 527s H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156154 OK ( 0.48 sec) 527s H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.49 sec) 527s H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 0.48 sec) 527s H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 0.48 sec) 527s H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156235 OK ( 0.48 sec) 527s H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156232 OK ( 0.48 sec) 527s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.49 sec) 527s H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.48 sec) 527s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-dm-ls-scf-4 (17 of 47) done in 16.00 sec 527s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ps-implicit-2-3 (18 of 47) 554s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ps-implicit-2-3 554s H2O_mixed_periodic_cuboidal.inp -17.23631232134669 OK ( 17.13 sec) 554s H2O_mixed_periodic_cylindrical.inp -17.32193400041629 OK ( 8.59 sec) 554s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ps-implicit-2-3 (18 of 47) done in 27.00 sec 554s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-polar (19 of 47) 568s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-polar 568s h2o_LRraman.inp 0.006179870499 OK ( 0.37 sec) 568s h2o_LRraman_loc.inp 0.009267643345 OK ( 6.73 sec) 568s h2o_LRraman_noort.inp 0.020215112241 OK ( 1.23 sec) 568s H2O_md_polar.inp RUNTIME FAIL 568s xTB_LRraman.inp 0.807352993847 OK ( 0.11 sec) 568s xTB_LRraman_loc.inp 0.807352993847 OK ( 0.12 sec) 568s h2o_LRraman_LRI.inp 0.004283825602 OK ( 2.39 sec) 568s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-polar (19 of 47) done in 16.00 sec 568s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hfx-stress (20 of 47) 590s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hfx-stress 590s ch3-admm.inp -7.17220679179E+04 OK ( 7.74 sec) 590s ch3.inp 2.83902802206E+05 OK ( 3.65 sec) 590s ch4-admm.inp -7.10694854727E+04 OK ( 6.14 sec) 590s h2o.inp 1.26297506368E+05 OK ( 2.48 sec) 590s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hfx-stress (20 of 47) done in 22.00 sec 590s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-gapw (21 of 47) 605s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-gapw 605s C11H24-qmmmgapwall-gauss-0.inp RUNTIME FAIL 605s C11H24-qmmmgapw-gauss-0.inp RUNTIME FAIL 605s H2O-qmmm-gapw-fdbg.inp -15.85173442489611 OK ( 10.50 sec) 605s H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 3.42 sec) 605s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-gapw (21 of 47) done in 17.00 sec 605s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/SE/regtest_2 (22 of 47) 613s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/SE/regtest_2 613s nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.45 sec) 613s nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.51 sec) 613s water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.49 sec) 613s water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.46 sec) 613s water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.30 sec) 613s water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.47 sec) 613s water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.37 sec) 613s water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.45 sec) 613s Si_tersoff_qmmm.inp RUNTIME FAIL 613s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/SE/regtest_2 (22 of 47) done in 9.00 sec 613s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/Fist/regtest-11 (23 of 47) 621s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/Fist/regtest-11 621s H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.19 sec) 621s H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.18 sec) 621s H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.18 sec) 621s H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.19 sec) 621s H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.20 sec) 621s H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.18 sec) 621s H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.21 sec) 621s H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.18 sec) 621s H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.21 sec) 621s H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.18 sec) 621s H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.21 sec) 621s H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.20 sec) 621s H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.18 sec) 621s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/Fist/regtest-11 (23 of 47) done in 9.00 sec 621s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ot-refine-3 (24 of 47) 629s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ot-refine-3 629s h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683763 OK ( 0.28 sec) 629s h2o_ot_poly_on_the_fly_l1.inp -17.13045715683761 OK ( 0.31 sec) 629s o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232899 OK ( 0.52 sec) 629s o2_ot_poly_on_the_fly_l1.inp -31.70815200232899 OK ( 0.53 sec) 629s h2o_ot_refine_3.inp -17.08884672065211 OK ( 0.19 sec) 629s h2o_ot_refine_4.inp RUNTIME FAIL 629s o2_ot_refine_3.inp -31.60858514413052 OK ( 0.31 sec) 629s o2_ot_refine_4.inp RUNTIME FAIL 629s h2o_ot_precond_1.inp -16.05766867329444 OK ( 0.10 sec) 629s h2o_ot_precond_2.inp -16.06790080254974 OK ( 0.09 sec) 629s h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.10 sec) 629s h2o_ot_precond_4.inp -15.85782186391533 OK ( 0.09 sec) 629s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-ot-refine-3 (24 of 47) done in 9.00 sec 629s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/FARMING/regtest-1 (25 of 47) 638s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/FARMING/regtest-1 638s farming-1.inp - OK ( 0.58 sec) 638s farming-2.inp - OK ( 0.56 sec) 638s farming-3.inp - OK ( 0.57 sec) 638s farming-4.inp - OK ( 0.56 sec) 638s farming-5.inp - OK ( 0.62 sec) 638s farming-6.inp - OK ( 0.50 sec) 638s farming-7.inp - OK ( 0.58 sec) 638s farming-8.inp - OK ( 0.58 sec) 638s farming-9.inp - OK ( 0.10 sec) 638s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/FARMING/regtest-1 (25 of 47) done in 9.00 sec 638s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-md-lgvregion (26 of 47) 645s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-md-lgvregion 645s langevin_regions-1.inp RUNTIME FAIL 645s langevin_regions-2.inp RUNTIME FAIL 645s langevin_regions-3.inp RUNTIME FAIL 645s langevin_regions-4.inp RUNTIME FAIL 645s langevin_regions-5.inp -34.36743843099325 OK ( 1.39 sec) 645s langevin_regions-6.inp -34.36335813030996 OK ( 1.39 sec) 645s langevin_regions-7.inp -34.37404120268137 OK ( 1.41 sec) 645s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-md-lgvregion (26 of 47) done in 8.00 sec 645s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-4 (27 of 47) 655s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-4 655s crys_per_qmmm.inp -0.08375440741138 OK ( 1.21 sec) 655s crys_per_qmmm_anal.inp -0.03306937253911 OK ( 1.22 sec) 655s crys_per_qmmm_spln.inp -0.03306936689210 OK ( 1.30 sec) 655s crys_per_qmmm_none.inp -0.08375440741161 OK ( 0.84 sec) 655s acn-qmmm-re.inp RUNTIME FAIL 655s acn-conn-1.inp RUNTIME FAIL 655s wat_nacl.inp -16.691503876246987 OK ( 1.01 sec) 655s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-4 (27 of 47) done in 11.00 sec 655s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-all-electron (28 of 47) 659s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-all-electron 659s H2O-xrd.inp RUNTIME FAIL 659s H2O-rhotot-cube.inp RUNTIME FAIL 659s NO2-rhotot-cube.inp RUNTIME FAIL 659s H2O-rho_hard_approx-cube.inp RUNTIME FAIL 659s NO2-rho_hard_approx-cube.inp RUNTIME FAIL 659s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-all-electron (28 of 47) done in 5.00 sec 659s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-gapw-2 (29 of 47) 663s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-gapw-2 663s Li-ROKS.inp -7.33891040994162 OK ( 0.56 sec) 663s NO2-ROKS.inp RUNTIME FAIL 663s C-levelshift.inp -37.44694658478303 OK ( 0.61 sec) 663s H2-pbe-restart-run.inp RUNTIME FAIL 663s H2-pbe-restart-rerun.inp RUNTIME FAIL 663s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-gapw-2 (29 of 47) done in 5.00 sec 664s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-mp2-1 (30 of 47) 668s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-mp2-1 668s H2O-01.inp RUNTIME FAIL 668s Li.inp RUNTIME FAIL 668s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-mp2-1 (30 of 47) done in 6.00 sec 668s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hybrid-1 (31 of 47) 673s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hybrid-1 673s H2O-hybrid-bhandh.inp RUNTIME FAIL 673s H2O-hybrid-bhandhlyp.inp RUNTIME FAIL 673s H2O-hybrid-pbe0.inp RUNTIME FAIL 673s H2O-hybrid-b3lyp.inp RUNTIME FAIL 673s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-hybrid-1 (31 of 47) done in 6.00 sec 673s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-optbas (32 of 47) 678s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-optbas 678s H2O-ref.inp -17.02896604845334 OK ( 0.74 sec) 678s H2-ref.inp -1.11824989194244 OK ( 0.49 sec) 678s opt-1.inp RUNTIME FAIL 678s opt-2.inp RUNTIME FAIL 678s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-optbas (32 of 47) done in 6.00 sec 679s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-almo-eda (33 of 47) 679s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-almo-eda 679s almo-eda-x.inp RUNTIME FAIL 679s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-almo-eda (33 of 47) done in 2.00 sec 679s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-cdft-3-1 (34 of 47) 685s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-cdft-3-1 685s HeH-noconstraint.inp -3.01067446615065 OK ( 1.14 sec) 685s HeH-cdft-state-1.inp 0.048406444534 OK ( 1.13 sec) 685s HeH-cdft-state-2-reversed.inp -1.819391902441 OK ( 1.22 sec) 685s HeH-mixed-cdft-reversed-1.inp 616.641603573388 OK ( 0.35 sec) 685s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-cdft-3-1 (34 of 47) done in 7.00 sec 685s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-pao-3 (35 of 47) 689s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-pao-3 689s He_ref.inp -2.889334869153457 OK ( 0.44 sec) 689s He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.28 sec) 689s He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.26 sec) 689s He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.26 sec) 689s He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.26 sec) 689s He_pao_initguess_equi.inp -2.888972913384499 OK ( 0.31 sec) 689s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-pao-3 (35 of 47) done in 5.00 sec 689s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-double-hybrid-2 (36 of 47) 693s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-double-hybrid-2 693s H2O_B2GPPLYP.inp RUNTIME FAIL 693s H2O_DSD-BLYP.inp RUNTIME FAIL 693s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-double-hybrid-2 (36 of 47) done in 5.00 sec 693s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-sccs-2 (37 of 47) 698s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-sccs-2 698s H2O_sccs_otdiis_cd5.inp -17.22654049702944 OK ( 4.71 sec) 698s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-sccs-2 (37 of 47) done in 6.00 sec 698s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-properties/resp (38 of 47) 701s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-properties/resp 701s CH3OH_nonperiodic.inp RUNTIME FAIL 701s CH3OH_periodic.inp RUNTIME FAIL 701s graphite.inp RUNTIME FAIL 701s CH3OH_periodic_repeat.inp RUNTIME FAIL 701s graphite_REPEAT.inp RUNTIME FAIL 701s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-properties/resp (38 of 47) done in 4.00 sec 701s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/NEB/regtest-1 (39 of 47) 706s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/NEB/regtest-1 706s 2gly_B-NEB.inp -0.25722568775463 OK ( 0.68 sec) 706s 2gly_CI-NEB.inp -0.18925537289822 OK ( 0.70 sec) 706s 2gly_EB-NEB.inp 49.27319370383207 OK ( 0.71 sec) 706s 2gly_IT-NEB.inp 0.38518828458623 OK ( 0.55 sec) 706s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/NEB/regtest-1 (39 of 47) done in 6.00 sec 706s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/SE/regtest-3-1 (40 of 47) 709s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/SE/regtest-3-1 709s H2O-MNDO-2.inp -351.42145109555833 OK ( 0.20 sec) 709s H-0.inp -0.319258384771667 OK ( 0.04 sec) 709s H2-0.inp -0.993280881213762 OK ( 0.10 sec) 709s H2.inp -0.037305167769230 OK ( 0.07 sec) 709s H2O-MNDO.inp -12.913048351744974 OK ( 0.43 sec) 709s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/SE/regtest-3-1 (40 of 47) done in 4.00 sec 709s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/optimize_input/regtest-1 (41 of 47) 711s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/optimize_input/regtest-1 711s argon-ref.inp - OK ( 0.06 sec) 711s driver.inp 0.1072347063760515E+03 OK ( 0.25 sec) 711s driver-restart.inp 0.1076965059321605E+03 OK ( 0.47 sec) 711s driver-stride.inp 0.1072343388958498E+03 OK ( 0.12 sec) 711s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/optimize_input/regtest-1 (41 of 47) done in 3.00 sec 711s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/SWARM/regtest-glbopt-1 (42 of 47) 713s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/SWARM/regtest-glbopt-1 713s LJ10_minhop_1.inp RUNTIME FAIL 713s LJ10_minhop_2.inp RUNTIME FAIL 713s LJ10_mincrawl_1.inp RUNTIME FAIL 713s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/SWARM/regtest-glbopt-1 (42 of 47) done in 3.00 sec 713s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-linearscaling (43 of 47) 715s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-linearscaling 715s test-shrt.inp - OK ( 0.29 sec) 715s w3-filter.inp RUNTIME FAIL 715s w3-filter-2.inp -78.30555080313515 OK ( 0.17 sec) 715s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-linearscaling (43 of 47) done in 2.00 sec 715s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/FE/regtest-2 (44 of 47) 720s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/FE/regtest-2 720s Solv_alch_chng.inp -0.732003926645E+01 OK ( 4.48 sec) 720s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/FE/regtest-2 (44 of 47) done in 6.00 sec 720s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-lrigpw (45 of 47) 720s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-lrigpw 720s C11H24-qmmm-gauss-0-lrigpw.inp RUNTIME FAIL 720s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QMMM/QS/regtest-lrigpw (45 of 47) done in 1.00 sec 720s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-fftw (46 of 47) 722s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-fftw 722s H2-big-1.inp -28.149134408985859 OK ( 0.63 sec) 722s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-fftw (46 of 47) done in 2.00 sec 722s Starting regression tests in /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-elpa (47 of 47) 722s >>> /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-elpa 722s H2O-6.inp RUNTIME FAIL 722s <<< /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/tests/QS/regtest-elpa (47 of 47) done in 2.00 sec 722s -------------------------------------------------------------------------- 722s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 722s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f11.inp.out 722s eps_taylor : 0.10000E-15 max_taylor : 4 722s ----------------------------------- OT --------------------------------------- 722s 722s Step Update method Time Convergence Total energy Change 722s ------------------------------------------------------------------------------ 722s 1 OT DIIS 0.80E-01 0.3 0.44844774 -16.5257158330 -1.65E+01 722s 2 OT DIIS 0.80E-01 0.1 0.14797270 -17.1523388817 -6.27E-01 722s 3 OT DIIS 0.80E-01 0.1 0.09477568 -17.2016984400 -4.94E-02 722s 4 OT DIIS 0.80E-01 0.1 0.05819820 -17.2225725986 -2.09E-02 722s 5 OT DIIS 0.80E-01 0.1 0.03844052 -17.2310691450 -8.50E-03 722s 6 OT DIIS 0.80E-01 0.1 0.01092537 -17.2337833043 -2.71E-03 722s 7 OT DIIS 0.80E-01 0.1 0.00432619 -17.2342985488 -5.15E-04 722s 8 OT DIIS 0.80E-01 0.1 0.00218457 -17.2343908543 -9.23E-05 722s 9 OT DIIS 0.80E-01 0.1 0.00050209 -17.2344047237 -1.39E-05 722s 10 OT DIIS 0.80E-01 0.1 0.00018601 -17.2344062874 -1.56E-06 722s 11 OT DIIS 0.80E-01 0.1 0.00007351 -17.2344065095 -2.22E-07 722s 12 OT DIIS 0.80E-01 0.1 0.00004439 -17.2344065422 -3.28E-08 722s 13 OT DIIS 0.80E-01 0.1 0.00003852 -17.2344065465 -4.32E-09 722s 14 OT DIIS 0.80E-01 0.1 0.00000942 -17.2344065509 -4.40E-09 722s 15 OT DIIS 0.80E-01 0.1 0.00000353 -17.2344065515 -5.43E-10 722s 16 OT DIIS 0.80E-01 0.1 0.00000195 -17.2344065516 -6.55E-11 722s 17 OT DIIS 0.80E-01 0.1 0.00000102 -17.2344065516 -2.30E-11 722s 18 OT DIIS 0.80E-01 0.1 0.00000034 -17.2344065516 -4.31E-12 722s 722s *** SCF run converged in 18 steps *** 722s 722s 722s Electronic density on regular grids: -7.9999988192 0.0000011808 722s Core density on regular grids: 8.0000000419 0.0000000419 722s Total charge density on r-space grids: 0.0000012227 722s Total charge density g-space grids: 0.0000012227 722s 722s Overlap energy of the core charge distribution: 0.00000009823522 722s Self energy of the core charge distribution: -43.83289054591484 722s Core Hamiltonian energy: 13.09760359581937 722s Hartree energy: 17.77403728939019 722s Exchange-correlation energy: -3.28083387085364 722s Hartree-Fock Exchange energy: -0.99232311825544 722s 722s Total energy: -17.23440655157914 722s 722s outer SCF iter = 1 RMS gradient = 0.34E-06 energy = -17.2344065516 722s outer SCF loop converged in 1 iterations or 18 steps 722s 722s 722s ******************************************************************************* 722s ** ** 722s ** ######## ####### ####### ######## ####### ######## ** 722s ** ## ## ## ## ## ## ## ## ## ** 722s ** ## ## ## ## ## ###### ####### ## ** 722s ** ## ## ## ## ## ## ## ## ** 722s ** ## ####### ####### ## ## ## ** 722s ** ** 722s ******************************************************************************* 722s KERNEL| FULL 722s FUNCTIONAL| PBE: 722s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 722s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 722s KERNEL| Spin symmetry of excitations Singlet 722s TDDFPT| Number of states calculated 2 722s TDDFPT| Number of Davidson iterations 50 722s TDDFPT| Davidson iteration convergence 0.367E-08 722s TDDFPT| Max. number of Krylov space vectors 5000 722s 722s ******************************************************************************* 722s * ___ * 722s * / \ * 722s * [ABORT] * 722s * \___/ CPASSERT failed * 722s * | * 722s * O/| * 722s * /| | * 722s * / \ fm/cp_fm_elpa.F:477 * 722s ******************************************************************************* 722s 722s 722s ===== Routine Calling Stack ===== 722s 722s 13 cp_fm_diag_elpa_base 722s 12 cp_fm_diag_elpa 722s 11 eigensolver 722s 10 tddfpt_init_ground_state_mos 722s 9 tddfpt_init_mos 722s 8 tddfpt 722s 7 qs_energies_properties 722s 6 qs_energies 722s 5 qs_forces 722s 4 cp_eval_at 722s 3 geoopt_bfgs 722s 2 cp_geo_opt 722s 1 CP2K 722s -------------------------------------------------------------------------- 722s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 722s Proc: [[56668,0],0] 722s Errorcode: 1 722s 722s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 722s You may or may not see output from other processes, depending on 722s exactly when Open MPI kills them. 722s -------------------------------------------------------------------------- 722s EXIT CODE: 1 MEANING: RUNTIME FAIL 722s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 722s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 722s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f12.inp.out 722s stepsize : 0.08000000 energy_gap : 0.08000000 722s eps_taylor : 0.10000E-15 max_taylor : 4 722s ----------------------------------- OT --------------------------------------- 722s 722s Step Update method Time Convergence Total energy Change 722s ------------------------------------------------------------------------------ 722s 1 OT DIIS 0.80E-01 0.3 0.44623310 -16.5374101355 -1.65E+01 722s 2 OT DIIS 0.80E-01 0.1 0.14841447 -17.1627937426 -6.25E-01 722s 3 OT DIIS 0.80E-01 0.1 0.09447380 -17.2122385784 -4.94E-02 722s 4 OT DIIS 0.80E-01 0.1 0.05700136 -17.2341548763 -2.19E-02 722s 5 OT DIIS 0.80E-01 0.1 0.03864084 -17.2422923944 -8.14E-03 722s 6 OT DIIS 0.80E-01 0.1 0.01249418 -17.2450484462 -2.76E-03 722s 7 OT DIIS 0.80E-01 0.1 0.00503020 -17.2456096155 -5.61E-04 722s 8 OT DIIS 0.80E-01 0.1 0.00288858 -17.2457133645 -1.04E-04 722s 9 OT DIIS 0.80E-01 0.1 0.00056567 -17.2457319262 -1.86E-05 722s 10 OT DIIS 0.80E-01 0.1 0.00020396 -17.2457340522 -2.13E-06 722s 11 OT DIIS 0.80E-01 0.1 0.00007535 -17.2457343339 -2.82E-07 722s 12 OT DIIS 0.80E-01 0.1 0.00004158 -17.2457343689 -3.50E-08 722s 13 OT DIIS 0.80E-01 0.1 0.00003720 -17.2457343738 -4.97E-09 722s 14 OT DIIS 0.80E-01 0.1 0.00000938 -17.2457343776 -3.73E-09 722s 15 OT DIIS 0.80E-01 0.1 0.00000349 -17.2457343781 -5.15E-10 722s 16 OT DIIS 0.80E-01 0.1 0.00000188 -17.2457343781 -6.45E-11 722s 17 OT DIIS 0.80E-01 0.1 0.00000105 -17.2457343782 -1.96E-11 723s 18 OT DIIS 0.80E-01 0.1 0.00000032 -17.2457343782 -4.16E-12 723s 723s *** SCF run converged in 18 steps *** 723s 723s 723s Electronic density on regular grids: -8.0000011725 -0.0000011725 723s Core density on regular grids: 7.9999999578 -0.0000000422 723s Total charge density on r-space grids: -0.0000012147 723s Total charge density g-space grids: -0.0000012147 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.03968477590651 723s Hartree energy: 17.80868816041122 723s Exchange-correlation energy: -3.27181363387839 723s Hartree-Fock Exchange energy: -0.98940323292479 723s 723s Total energy: -17.24573437816507 723s 723s outer SCF iter = 1 RMS gradient = 0.32E-06 energy = -17.2457343782 723s outer SCF loop converged in 1 iterations or 18 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| PADE: 723s FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) 723s KERNEL| Spin symmetry of excitations Triplet 723s TDDFPT| Number of states calculated 1 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[50087,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f13.inp.out 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.4 0.22425230 -16.5257306403 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.2 0.14535785 -16.9863841902 -4.61E-01 723s 3 OT DIIS 0.80E-01 0.2 0.13061095 -17.1228148372 -1.36E-01 723s 4 OT DIIS 0.80E-01 0.2 0.04794410 -17.1946678721 -7.19E-02 723s 5 OT DIIS 0.80E-01 0.2 0.05583975 -17.2101040676 -1.54E-02 723s 6 OT DIIS 0.80E-01 0.1 0.02091281 -17.2305778719 -2.05E-02 723s 7 OT DIIS 0.80E-01 0.2 0.01761640 -17.2322781907 -1.70E-03 723s 8 OT DIIS 0.80E-01 0.2 0.00325962 -17.2342986935 -2.02E-03 723s 9 OT DIIS 0.80E-01 0.2 0.00164162 -17.2344658941 -1.67E-04 723s 10 OT DIIS 0.80E-01 0.2 0.00082336 -17.2345135303 -4.76E-05 723s 11 OT DIIS 0.80E-01 0.2 0.00035103 -17.2345265208 -1.30E-05 723s 12 OT DIIS 0.80E-01 0.2 0.00018895 -17.2345284042 -1.88E-06 723s 13 OT DIIS 0.80E-01 0.2 0.00010279 -17.2345290719 -6.68E-07 723s 14 OT DIIS 0.80E-01 0.1 0.00003793 -17.2345293136 -2.42E-07 723s 15 OT DIIS 0.80E-01 0.2 0.00002765 -17.2345293321 -1.85E-08 723s 16 OT DIIS 0.80E-01 0.2 0.00001221 -17.2345293512 -1.91E-08 723s 17 OT DIIS 0.80E-01 0.2 0.00000384 -17.2345293551 -3.85E-09 723s 18 OT DIIS 0.80E-01 0.2 0.00000279 -17.2345293553 -2.00E-10 723s 19 OT DIIS 0.80E-01 0.2 0.00000084 -17.2345293555 -2.07E-10 723s 723s *** SCF run converged in 19 steps *** 723s 723s 723s Electronic density on regular grids: -8.0000000014 -0.0000000014 723s Core density on regular grids: 8.0000000000 -0.0000000000 723s Total charge density on r-space grids: -0.0000000014 723s Total charge density g-space grids: -0.0000000014 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.09826668024308 723s Hartree energy: 17.77332350772233 723s Exchange-correlation energy: -3.28087789246720 723s Hartree-Fock Exchange energy: -0.99235120328702 723s 723s Total energy: -17.23452935546843 723s 723s outer SCF iter = 1 RMS gradient = 0.84E-06 energy = -17.2345293555 723s outer SCF loop converged in 1 iterations or 19 steps 723s 723s 723s Integrated absolute spin density : 0.0000000000 723s Ideal and single determinant S**2 : 0.000000 -0.000000 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 723s KERNEL| Spin symmetry of excitations Unrestricted 723s TDDFPT| Number of states calculated 5 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[49965,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f14.inp.out 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.3 0.22422387 -16.5257158330 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.1 0.14533624 -16.9862969209 -4.61E-01 723s 3 OT DIIS 0.80E-01 0.1 0.13083855 -17.1223895824 -1.36E-01 723s 4 OT DIIS 0.80E-01 0.1 0.04801065 -17.1944950623 -7.21E-02 723s 5 OT DIIS 0.80E-01 0.1 0.05591364 -17.2099083469 -1.54E-02 723s 6 OT DIIS 0.80E-01 0.1 0.02097001 -17.2304378839 -2.05E-02 723s 7 OT DIIS 0.80E-01 0.1 0.01761213 -17.2321539061 -1.72E-03 723s 8 OT DIIS 0.80E-01 0.1 0.00325780 -17.2341750626 -2.02E-03 723s 9 OT DIIS 0.80E-01 0.1 0.00164842 -17.2343424531 -1.67E-04 723s 10 OT DIIS 0.80E-01 0.1 0.00082445 -17.2343905854 -4.81E-05 723s 11 OT DIIS 0.80E-01 0.1 0.00035275 -17.2344036841 -1.31E-05 723s 12 OT DIIS 0.80E-01 0.1 0.00018990 -17.2344055887 -1.90E-06 723s 13 OT DIIS 0.80E-01 0.1 0.00010346 -17.2344062636 -6.75E-07 723s 14 OT DIIS 0.80E-01 0.1 0.00003817 -17.2344065091 -2.45E-07 723s 15 OT DIIS 0.80E-01 0.1 0.00002787 -17.2344065278 -1.87E-08 723s 16 OT DIIS 0.80E-01 0.1 0.00001217 -17.2344065473 -1.96E-08 723s 17 OT DIIS 0.80E-01 0.1 0.00000382 -17.2344065512 -3.83E-09 723s 18 OT DIIS 0.80E-01 0.1 0.00000279 -17.2344065514 -1.96E-10 723s 19 OT DIIS 0.80E-01 0.1 0.00000088 -17.2344065516 -2.05E-10 723s 723s *** SCF run converged in 19 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999988192 0.0000011808 723s Core density on regular grids: 8.0000000419 0.0000000419 723s Total charge density on r-space grids: 0.0000012227 723s Total charge density g-space grids: 0.0000012227 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.09760399202039 723s Hartree energy: 17.77403664106242 723s Exchange-correlation energy: -3.28083369819892 723s Hartree-Fock Exchange energy: -0.99232303876275 723s 723s Total energy: -17.23440655155847 723s 723s outer SCF iter = 1 RMS gradient = 0.88E-06 energy = -17.2344065516 723s outer SCF loop converged in 1 iterations or 19 steps 723s 723s 723s Integrated absolute spin density : 0.0000000000 723s Ideal and single determinant S**2 : 0.000000 0.000000 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| PBE: 723s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 723s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 723s KERNEL| Spin symmetry of excitations Unrestricted 723s TDDFPT| Number of states calculated 1 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[34162,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f15.inp.out 723s Precond_solver : DEFAULT 723s stepsize : 0.08000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.3 0.44846627 -16.5255755676 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.1 0.14819939 -17.1497336440 -6.24E-01 723s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 723s 4 OT DIIS 0.80E-01 0.1 0.05868575 -17.2190099398 -2.06E-02 723s 5 OT DIIS 0.80E-01 0.1 0.03881878 -17.2276036288 -8.59E-03 723s 6 OT DIIS 0.80E-01 0.1 0.01078441 -17.2303806053 -2.78E-03 723s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 723s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 723s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 723s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 723s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 723s 12 OT DIIS 0.80E-01 0.1 0.00004613 -17.2310290161 -3.38E-08 723s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 723s 14 OT DIIS 0.80E-01 0.1 0.00000957 -17.2310290251 -4.51E-09 723s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 723s 16 OT DIIS 0.80E-01 0.1 0.00000205 -17.2310290257 -7.95E-11 723s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 723s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.70E-12 723s 723s *** SCF run converged in 18 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999988224 0.0000011776 723s Core density on regular grids: 8.0000000419 0.0000000419 723s Total charge density on r-space grids: 0.0000012195 723s Total charge density g-space grids: 0.0000012195 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.07830701803932 723s Hartree energy: 17.78950538792266 723s Exchange-correlation energy: -3.27779158026688 723s Hartree-Fock Exchange energy: -0.98815940375622 723s 723s Total energy: -17.23102902574074 723s 723s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 723s outer SCF loop converged in 1 iterations or 18 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 2 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[32373,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f16.inp.out 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.3 0.44846627 -16.5255755676 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.1 0.14819939 -17.1497336440 -6.24E-01 723s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 723s 4 OT DIIS 0.80E-01 0.1 0.05868575 -17.2190099398 -2.06E-02 723s 5 OT DIIS 0.80E-01 0.1 0.03881878 -17.2276036288 -8.59E-03 723s 6 OT DIIS 0.80E-01 0.1 0.01078441 -17.2303806053 -2.78E-03 723s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 723s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 723s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 723s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 723s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 723s 12 OT DIIS 0.80E-01 0.1 0.00004613 -17.2310290161 -3.38E-08 723s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 723s 14 OT DIIS 0.80E-01 0.1 0.00000957 -17.2310290251 -4.51E-09 723s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 723s 16 OT DIIS 0.80E-01 0.1 0.00000205 -17.2310290257 -7.95E-11 723s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 723s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.70E-12 723s 723s *** SCF run converged in 18 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999988224 0.0000011776 723s Core density on regular grids: 8.0000000419 0.0000000419 723s Total charge density on r-space grids: 0.0000012195 723s Total charge density g-space grids: 0.0000012195 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.07830701803931 723s Hartree energy: 17.78950538792268 723s Exchange-correlation energy: -3.27779158026686 723s Hartree-Fock Exchange energy: -0.98815940375622 723s 723s Total energy: -17.23102902574070 723s 723s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 723s outer SCF loop converged in 1 iterations or 18 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| PBE: 723s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 723s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 2 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[18348,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f17.inp.out 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.3 0.44846627 -16.5255755676 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.1 0.14819939 -17.1497336440 -6.24E-01 723s 3 OT DIIS 0.80E-01 0.1 0.09575378 -17.1984062015 -4.87E-02 723s 4 OT DIIS 0.80E-01 0.1 0.05868575 -17.2190099398 -2.06E-02 723s 5 OT DIIS 0.80E-01 0.1 0.03881878 -17.2276036288 -8.59E-03 723s 6 OT DIIS 0.80E-01 0.1 0.01078441 -17.2303806053 -2.78E-03 723s 7 OT DIIS 0.80E-01 0.1 0.00424291 -17.2309163485 -5.36E-04 723s 8 OT DIIS 0.80E-01 0.1 0.00203256 -17.2310142202 -9.79E-05 723s 9 OT DIIS 0.80E-01 0.1 0.00047746 -17.2310274274 -1.32E-05 723s 10 OT DIIS 0.80E-01 0.1 0.00018188 -17.2310287762 -1.35E-06 723s 11 OT DIIS 0.80E-01 0.1 0.00007496 -17.2310289824 -2.06E-07 723s 12 OT DIIS 0.80E-01 0.1 0.00004613 -17.2310290161 -3.38E-08 723s 13 OT DIIS 0.80E-01 0.1 0.00003933 -17.2310290206 -4.43E-09 723s 14 OT DIIS 0.80E-01 0.1 0.00000957 -17.2310290251 -4.51E-09 723s 15 OT DIIS 0.80E-01 0.1 0.00000380 -17.2310290256 -5.70E-10 723s 16 OT DIIS 0.80E-01 0.1 0.00000205 -17.2310290257 -7.95E-11 723s 17 OT DIIS 0.80E-01 0.1 0.00000107 -17.2310290257 -2.57E-11 723s 18 OT DIIS 0.80E-01 0.1 0.00000038 -17.2310290257 -4.69E-12 723s 723s *** SCF run converged in 18 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999988224 0.0000011776 723s Core density on regular grids: 8.0000000419 0.0000000419 723s Total charge density on r-space grids: 0.0000012195 723s Total charge density g-space grids: 0.0000012195 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.07830701803931 723s Hartree energy: 17.78950538792268 723s Exchange-correlation energy: -3.27779158026687 723s Hartree-Fock Exchange energy: -0.98815940375622 723s 723s Total energy: -17.23102902574071 723s 723s outer SCF iter = 1 RMS gradient = 0.38E-06 energy = -17.2310290257 723s outer SCF loop converged in 1 iterations or 18 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| PBE: 723s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 723s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 723s KERNEL| Spin symmetry of excitations Triplet 723s TDDFPT| Number of states calculated 1 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[17774,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f18.inp.out 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Outer loop SCF in use 723s No variables optimised in outer loop 723s eps_scf 1.00E-06 723s max_scf 10 723s No outer loop optimization 723s step_size 5.00E-01 723s 723s BFGS| Use rational function optimization for step estimation: NO 723s BFGS| Use model Hessian for initial guess: YES 723s BFGS| Restart Hessian: NO 723s BFGS| Trust radius: 0.472 723s 723s ******************************************************************************* 723s *** STARTING GEOMETRY OPTIMIZATION *** 723s *** BFGS *** 723s ******************************************************************************* 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 17 723s Number of independent orbital functions: 17 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : DIIS : direct inversion 723s in the iterative subspace 723s using 7 DIIS vectors 723s safer DIIS on 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s stepsize : 0.15000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 make_full_all 723s 10 make_preconditioner 723s 9 prepare_preconditioner 723s 8 init_scf_loop 723s 7 scf_env_do_scf 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[25190,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f19.inp.out 723s 1 OT DIIS 0.80E-01 0.4 0.22423314 -16.5255755676 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.1 0.14488806 -16.9853560504 -4.60E-01 723s 3 OT DIIS 0.80E-01 0.1 0.12897174 -17.1219589207 -1.37E-01 723s 4 OT DIIS 0.80E-01 0.1 0.04758339 -17.1917164658 -6.98E-02 723s 5 OT DIIS 0.80E-01 0.1 0.05578265 -17.2067468450 -1.50E-02 723s 6 OT DIIS 0.80E-01 0.1 0.01839466 -17.2275281645 -2.08E-02 723s 7 OT DIIS 0.80E-01 0.1 0.01721415 -17.2288223484 -1.29E-03 723s 8 OT DIIS 0.80E-01 0.1 0.00334990 -17.2307804950 -1.96E-03 723s 9 OT DIIS 0.80E-01 0.1 0.00166788 -17.2309640027 -1.84E-04 723s 10 OT DIIS 0.80E-01 0.1 0.00085294 -17.2310130039 -4.90E-05 723s 11 OT DIIS 0.80E-01 0.1 0.00035001 -17.2310261794 -1.32E-05 723s 12 OT DIIS 0.80E-01 0.1 0.00018957 -17.2310280736 -1.89E-06 723s 13 OT DIIS 0.80E-01 0.1 0.00010095 -17.2310287505 -6.77E-07 723s 14 OT DIIS 0.80E-01 0.1 0.00003887 -17.2310289818 -2.31E-07 723s 15 OT DIIS 0.80E-01 0.1 0.00002831 -17.2310290013 -1.96E-08 723s 16 OT DIIS 0.80E-01 0.1 0.00001219 -17.2310290215 -2.02E-08 723s 17 OT DIIS 0.80E-01 0.1 0.00000423 -17.2310290252 -3.71E-09 723s 18 OT DIIS 0.80E-01 0.1 0.00000287 -17.2310290255 -2.76E-10 723s 19 OT DIIS 0.80E-01 0.1 0.00000103 -17.2310290257 -2.17E-10 723s 20 OT DIIS 0.80E-01 0.1 0.00000058 -17.2310290257 -2.26E-11 723s 723s *** SCF run converged in 20 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999988224 0.0000011776 723s Core density on regular grids: 8.0000000419 0.0000000419 723s Total charge density on r-space grids: 0.0000012195 723s Total charge density g-space grids: 0.0000012195 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.07830881698862 723s Hartree energy: 17.78950390991286 723s Exchange-correlation energy: -3.27779185728415 723s Hartree-Fock Exchange energy: -0.98815944766964 723s 723s Total energy: -17.23102902573192 723s 723s outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -17.2310290257 723s outer SCF loop converged in 1 iterations or 20 steps 723s 723s 723s Integrated absolute spin density : 0.0000000000 723s Ideal and single determinant S**2 : 0.000000 -0.000000 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| PBE: 723s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 723s FUNCTIONAL| pp. 3865-3868, (1996) {spin polarized} 723s KERNEL| Spin symmetry of excitations Unrestricted 723s TDDFPT| Number of states calculated 3 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[16137,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-force-2/h2o_f20.inp.out 723s Precond_solver : DEFAULT 723s stepsize : 0.08000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.3 0.44909261 -16.5247166275 -1.65E+01 723s 2 OT DIIS 0.80E-01 0.1 0.14829141 -17.1511106421 -6.26E-01 723s 3 OT DIIS 0.80E-01 0.1 0.09615348 -17.1997570112 -4.86E-02 723s 4 OT DIIS 0.80E-01 0.1 0.05897233 -17.2202606762 -2.05E-02 723s 5 OT DIIS 0.80E-01 0.1 0.03857397 -17.2289088915 -8.65E-03 723s 6 OT DIIS 0.80E-01 0.1 0.01082318 -17.2316809256 -2.77E-03 723s 7 OT DIIS 0.80E-01 0.1 0.00428647 -17.2322156359 -5.35E-04 723s 8 OT DIIS 0.80E-01 0.1 0.00208568 -17.2323133347 -9.77E-05 723s 9 OT DIIS 0.80E-01 0.1 0.00048499 -17.2323267340 -1.34E-05 723s 10 OT DIIS 0.80E-01 0.1 0.00018376 -17.2323281447 -1.41E-06 723s 11 OT DIIS 0.80E-01 0.1 0.00007525 -17.2323283566 -2.12E-07 723s 12 OT DIIS 0.80E-01 0.1 0.00004594 -17.2323283911 -3.45E-08 723s 13 OT DIIS 0.80E-01 0.1 0.00003946 -17.2323283952 -4.07E-09 723s 14 OT DIIS 0.80E-01 0.1 0.00000952 -17.2323283996 -4.43E-09 723s 15 OT DIIS 0.80E-01 0.1 0.00000376 -17.2323284002 -5.64E-10 723s 16 OT DIIS 0.80E-01 0.1 0.00000203 -17.2323284003 -7.80E-11 723s 17 OT DIIS 0.80E-01 0.1 0.00000106 -17.2323284003 -2.48E-11 723s 18 OT DIIS 0.80E-01 0.1 0.00000037 -17.2323284003 -4.62E-12 723s 723s *** SCF run converged in 18 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999988201 0.0000011799 723s Core density on regular grids: 8.0000000419 0.0000000419 723s Total charge density on r-space grids: 0.0000012218 723s Total charge density g-space grids: 0.0000012218 723s 723s Overlap energy of the core charge distribution: 0.00000009823522 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 13.08555887210808 723s Hartree energy: 17.78370799366465 723s Exchange-correlation energy: -3.28045904111748 723s Hartree-Fock Exchange energy: -0.98824577728064 723s 723s Total energy: -17.23232840030502 723s 723s outer SCF iter = 1 RMS gradient = 0.37E-06 energy = -17.2323284003 723s outer SCF loop converged in 1 iterations or 18 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| NO EXCHANGE-CORRELATION FUNCTIONAL USED. 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 2 723s TDDFPT| Number of Davidson iterations 50 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 13 cp_fm_diag_elpa_base 723s 12 cp_fm_diag_elpa 723s 11 eigensolver 723s 10 tddfpt_init_ground_state_mos 723s 9 tddfpt_init_mos 723s 8 tddfpt 723s 7 qs_energies_properties 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[58782,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc_uks.inp.out 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 5 5.000 1.000 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 5 5.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 269 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 398 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[34975,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-s.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[30386,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O_lda_libxc_tddfpt-s.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[45822,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O_pbe_libxc_tddfpt-t_uks.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19494,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 244 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 373 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[57227,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 230 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1177958 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.88 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 363 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[38626,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-hybrid-cam-lda0.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 237 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194399 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 5.63 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 365 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59464,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O_lda_libxc_tddfpt-t_uks.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[27602,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-tpssx_libxc.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.702656776372 723s Band Energy :: -2.982158449705 723s Kinetic Energy :: 11.942299191167 723s Potential Energy :: -27.644955967539 723s Virial (-V/T) :: 2.314877187802 723s Core Energy :: -26.240315922053 723s XC Energy :: -3.168822196518 723s Coulomb Energy :: 13.706481342199 723s Total Pseudopotential Energy :: -38.217118649442 723s Local Pseudopotential Energy :: -39.522372198158 723s Nonlocal Pseudopotential Energy :: 1.305253548716 723s Confinement :: 0.345035362212 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.854038 -23.239546 723s 723s 1 1 4.000 -0.318521 -8.667392 723s 723s 723s Total Electron Density at R=0: 0.000667 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147171E-02 -0.421723711027 723s 2 0.157122E-03 -0.421725945021 723s 3 0.196312E-07 -0.421725970773 723s 723s Energy components [Hartree] Total Energy :: -0.421725970773 723s Band Energy :: -0.187780976674 723s Kinetic Energy :: 0.476586039475 723s Potential Energy :: -0.898312010248 723s Virial (-V/T) :: 1.884889476070 723s Core Energy :: -0.480158516611 723s XC Energy :: -0.252039314035 723s Coulomb Energy :: 0.310471859872 723s Total Pseudopotential Energy :: -0.973399080031 723s Local Pseudopotential Energy :: -0.973399080031 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166545239452 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187781 -5.109780 723s 723s 723s Total Electron Density at R=0: 0.222989 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 16 16.003 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[62893,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/diamond_br89_libxc_uks.inp.out 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 24 723s 723s Number of orbital functions: 26 723s Number of independent orbital functions: 26 723s 723s Extrapolation method: initial_guess 723s 723s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 723s and electronic configurations assigned to each atomic kind 723s 723s Guess for atomic kind: C 723s 723s Electronic structure 723s Total number of core electrons 2.00 723s Total number of valence electrons 4.00 723s Total number of electrons 6.00 723s Multiplicity not specified 723s S [ 2.00] 2.00 723s P 2.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.103511 -5.274621991490 723s 2 0.674996E-01 -5.279585188977 723s 3 0.236397E-03 -5.283376268666 723s 4 0.134287E-06 -5.283376314715 723s 723s Energy components [Hartree] Total Energy :: -5.283376314715 723s Band Energy :: -1.319879548030 723s Kinetic Energy :: 3.418592315033 723s Potential Energy :: -8.701968629748 723s Virial (-V/T) :: 2.545483002311 723s Core Energy :: -8.292465460212 723s XC Energy :: -1.376292753084 723s Coulomb Energy :: 4.385381898581 723s Total Pseudopotential Energy :: -11.745571475458 723s Local Pseudopotential Energy :: -12.400014854614 723s Nonlocal Pseudopotential Energy :: 0.654443379156 723s Confinement :: 0.345137002135 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.483556 -13.158220 723s 723s 1 1 2.000 -0.176384 -4.799655 723s 723s 723s Total Electron Density at R=0: 0.000353 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 4 5.788 0.691 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 4 5.788 0.691 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[52243,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/diamond_br89_libxc.inp.out 723s RS_GRID| Bounds 3 -6 5 Points: 12 723s 723s RS_GRID| Information for grid number 4 723s RS_GRID| Bounds 1 -4 3 Points: 8 723s RS_GRID| Bounds 2 -4 3 Points: 8 723s RS_GRID| Bounds 3 -4 3 Points: 8 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 24 723s 723s Number of orbital functions: 26 723s Number of independent orbital functions: 26 723s 723s Extrapolation method: initial_guess 723s 723s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 723s and electronic configurations assigned to each atomic kind 723s 723s Guess for atomic kind: C 723s 723s Electronic structure 723s Total number of core electrons 2.00 723s Total number of valence electrons 4.00 723s Total number of electrons 6.00 723s Multiplicity not specified 723s S [ 2.00] 2.00 723s P 2.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.103511 -5.274621991490 723s 2 0.674996E-01 -5.279585188977 723s 3 0.236397E-03 -5.283376268666 723s 4 0.134287E-06 -5.283376314715 723s 723s Energy components [Hartree] Total Energy :: -5.283376314715 723s Band Energy :: -1.319879548030 723s Kinetic Energy :: 3.418592315033 723s Potential Energy :: -8.701968629748 723s Virial (-V/T) :: 2.545483002311 723s Core Energy :: -8.292465460212 723s XC Energy :: -1.376292753084 723s Coulomb Energy :: 4.385381898581 723s Total Pseudopotential Energy :: -11.745571475458 723s Local Pseudopotential Energy :: -12.400014854614 723s Nonlocal Pseudopotential Energy :: 0.654443379156 723s Confinement :: 0.345137002135 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.483556 -13.158220 723s 723s 1 1 2.000 -0.176384 -4.799655 723s 723s 723s Total Electron Density at R=0: 0.000353 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 11.576 0.691 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[34991,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-tpss_lsd.inp.out 723s XC Energy :: -3.168822196518 723s Coulomb Energy :: 13.706481342199 723s Total Pseudopotential Energy :: -38.217118649442 723s Local Pseudopotential Energy :: -39.522372198158 723s Nonlocal Pseudopotential Energy :: 1.305253548716 723s Confinement :: 0.345035362212 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.854038 -23.239546 723s 723s 1 1 4.000 -0.318521 -8.667392 723s 723s 723s Total Electron Density at R=0: 0.000667 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147171E-02 -0.421723711027 723s 2 0.157122E-03 -0.421725945021 723s 3 0.196312E-07 -0.421725970773 723s 723s Energy components [Hartree] Total Energy :: -0.421725970773 723s Band Energy :: -0.187780976674 723s Kinetic Energy :: 0.476586039475 723s Potential Energy :: -0.898312010248 723s Virial (-V/T) :: 1.884889476070 723s Core Energy :: -0.480158516611 723s XC Energy :: -0.252039314035 723s Coulomb Energy :: 0.310471859872 723s Total Pseudopotential Energy :: -0.973399080031 723s Local Pseudopotential Energy :: -0.973399080031 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166545239452 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187781 -5.109780 723s 723s 723s Total Electron Density at R=0: 0.222989 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 8 8.002 1.000 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 7 8.002 0.875 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[1867,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-hybrid-wb97x2lp-libxc.inp.out 723s 723s 1 1 4.000 -0.316209 -8.604478 723s 723s 723s Total Electron Density at R=0: 0.000700 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.023 0.997 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 149 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97758103 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.27 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 179 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 306 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[10276,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-libxc/H2O-hybrid-wb97x2tqz-libxc.inp.out 723s 723s 1 1 4.000 -0.316209 -8.604478 723s 723s 723s Total Electron Density at R=0: 0.000700 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.023 0.997 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 147 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 97459459 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.71 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 179 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 304 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[28628,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/H2O-trunc-2.inp.out 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.004 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 166 723s 723s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 723s *** requested with use of a truncated potential. The number of shells to *** 723s *** be considered might be too small. CP2K conservatively estimates to *** 723s *** need 81 periodic images Please carefully check if you get converged *** 723s *** results. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8222512 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 19 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 306 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[52338,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/H2O-trunc-auto.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.004 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 164 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 8254819 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 81 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 308 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[13543,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/H2O-coul-0.inp.out 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.004 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 166 723s 723s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 723s *** requested without use of a truncated or shortrange potential. This *** 723s *** may lead to unphysical total energies. Use a truncated potential to *** 723s *** avoid possible problems. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1189252 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.68 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 1 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 303 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[24946,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/CH3-trunc-1.inp.out 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 5 4.500 1.111 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 4 4.500 0.889 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 189 723s 723s *** WARNING in hfx_types.F:2379 :: Periodic Hartree Fock calculation *** 723s *** requested with use of a truncated potential. The number of shells to *** 723s *** be considered might be too small. CP2K conservatively estimates to *** 723s *** need 81 periodic images Please carefully check if you get converged *** 723s *** results. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 7312796 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 7 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 326 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[25751,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/CH3-coul-0.inp.out 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 5 4.500 1.111 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 4 4.500 0.889 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 189 723s 723s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 723s *** requested without use of a truncated or shortrange potential. This *** 723s *** may lead to unphysical total energies. Use a truncated potential to *** 723s *** avoid possible problems. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1695766 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 183001 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 183001 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 11.91 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 1 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 324 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[45714,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/h2o-respa.inp.out 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-07 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVE 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 H2O-RESPA-pos-1.xyz 723s MD_PAR| Velocities 1 H2O-RESPA-vel-1.xyz 723s MD_PAR| Energies 1 H2O-RESPA-1.ener 723s MD_PAR| Dump 20 H2O-RESPA-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 723s ROT| x -0.000000000000 0.000000000000 1.000000000000 723s ROT| y 1.000000000000 0.000000000000 0.000000000000 723s ROT| z 0.000000000000 1.000000000000 0.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 3 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 6 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 300.000000 723s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 5 723s 723s Number of orbital functions: 24 723s Number of independent orbital functions: 24 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[51453,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/h2o-respa_restart.inp.out 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] The specified OLD file cannot be opened. It * 723s * \___/ does not exist. Data directory path: * 723s * | /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..///data * 723s * O/| * 723s * /| | * 723s * / \ common/cp_files.F:403 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 2 handle_ext_restart 723s 1 check_cp2k_input 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[63044,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/H2O-id-auto.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.004 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 165 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1191884 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 10.69 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 1 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 303 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[13800,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hfx-periodic/graphene_periodic_XY.inp.out 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.117215 -37.196147046696 723s 2 0.648900E-01 -37.201877682895 723s 3 0.532401E-04 -37.204327361896 723s 4 0.322645E-05 -37.204327363263 723s 5 0.146373E-08 -37.204327363269 723s 723s Energy components [Hartree] Total Energy :: -37.204327363269 723s Band Energy :: -21.000551559714 723s Kinetic Energy :: 37.175574797209 723s Potential Energy :: -74.379902160477 723s Virial (-V/T) :: 2.000773426268 723s Core Energy :: -50.164721150735 723s XC Energy :: -4.746971116154 723s Coulomb Energy :: 17.707364903619 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -9.850378 -268.042414 723s 2 0 2.000 -0.478015 -13.007460 723s 723s 1 1 2.000 -0.171883 -4.677161 723s 723s 723s Total Electron Density at R=0: 94.762730 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 6 5.983 1.003 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 6 5.983 1.003 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 149 723s 723s *** WARNING in hfx_types.F:2091 :: Periodic Hartree Fock calculation *** 723s *** requested with the use of a truncated or shortrange potential. The *** 723s *** cutoff radius is larger than half the minimal cell dimension. This *** 723s *** may lead to unphysical total energies. Reduce the cutoff radius in *** 723s *** order to avoid possible problems. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 44765679 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 38979 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 38979 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 7.61 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 55 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 292 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[35091,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[58274,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59281,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_CH3.inp.out 723s Nonlocal Pseudopotential Energy :: 0.639918895558 723s Confinement :: 0.343886295885 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.485371 -13.207624 723s 723s 1 1 2.000 -0.175287 -4.769801 723s 723s 723s Total Electron Density at R=0: 0.000219 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 4 3.500 1.143 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 3 3.500 0.857 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[62046,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_SYRK.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[27603,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_minimax.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[47942,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0.inp.out 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 160 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 298 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[46104,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_PBE0_ADMM1.inp.out 723s 2 OT DIIS 0.80E-01 0.1 0.33704243 -16.8592022313 -5.14E-01 723s 3 OT DIIS 0.80E-01 0.1 0.12384581 -17.0781830370 -2.19E-01 723s 4 OT DIIS 0.80E-01 0.1 0.04880253 -17.1316258354 -5.34E-02 723s 5 OT DIIS 0.80E-01 0.1 0.02278607 -17.1427993781 -1.12E-02 723s 6 OT DIIS 0.80E-01 0.1 0.01360776 -17.1465227082 -3.72E-03 723s 7 OT DIIS 0.80E-01 0.1 0.00545675 -17.1474267131 -9.04E-04 723s 8 OT DIIS 0.80E-01 0.1 0.00285428 -17.1475727260 -1.46E-04 723s 9 OT DIIS 0.80E-01 0.1 0.00073553 -17.1476412243 -6.85E-05 723s 10 OT DIIS 0.80E-01 0.1 0.00031817 -17.1476476832 -6.46E-06 723s 11 OT DIIS 0.80E-01 0.1 0.00013750 -17.1476488446 -1.16E-06 723s 12 OT DIIS 0.80E-01 0.1 0.00004639 -17.1476490720 -2.27E-07 723s 13 OT DIIS 0.80E-01 0.1 0.00001940 -17.1476490961 -2.42E-08 723s 14 OT DIIS 0.80E-01 0.1 0.00001317 -17.1476490999 -3.79E-09 723s 15 OT DIIS 0.80E-01 0.1 0.00000563 -17.1476491006 -6.71E-10 723s 16 OT DIIS 0.80E-01 0.1 0.00000230 -17.1476491009 -2.81E-10 723s 17 OT DIIS 0.80E-01 0.1 0.00000125 -17.1476491009 -4.90E-11 723s 18 OT DIIS 0.80E-01 0.1 0.00000060 -17.1476491009 -1.65E-11 723s 19 OT DIIS 0.80E-01 0.1 0.00000028 -17.1476491009 -4.16E-12 723s 20 OT DIIS 0.80E-01 0.1 0.00000017 -17.1476491009 -6.32E-13 723s 21 OT DIIS 0.80E-01 0.1 0.00000007 -17.1476491009 -3.45E-13 723s 723s *** SCF run converged in 21 steps *** 723s 723s 723s Electronic density on regular grids: -7.9994982755 0.0005017245 723s Core density on regular grids: 8.0006543778 0.0006543778 723s Total charge density on r-space grids: 0.0011561023 723s Total charge density g-space grids: 0.0011561023 723s 723s Overlap energy of the core charge distribution: 0.00000006273741 723s Self energy of the core charge distribution: -44.34715499673765 723s Core Hamiltonian energy: 12.90815292812403 723s Hartree energy: 18.53340588836692 723s Exchange-correlation energy: -3.25574236661548 723s Hartree-Fock Exchange energy: -0.98631061682247 723s 723s Total energy: -17.14764910094724 723s 723s outer SCF iter = 1 RMS gradient = 0.67E-07 energy = -17.1476491009 723s outer SCF loop converged in 1 iterations or 21 steps 723s 723s 723s !-----------------------------------------------------------------------------! 723s Mulliken Population Analysis 723s 723s # Atom Element Kind Atomic population Net charge 723s 1 O 1 6.409436 -0.409436 723s 2 H 2 0.795280 0.204720 723s 3 H 2 0.795283 0.204717 723s # Total charge 8.000000 0.000000 723s 723s !-----------------------------------------------------------------------------! 723s 723s !-----------------------------------------------------------------------------! 723s Hirshfeld Charges 723s 723s #Atom Element Kind Ref Charge Population Net charge 723s 1 O 1 6.000 7.110 -1.110 723s 2 H 2 1.000 0.444 0.556 723s 3 H 2 1.000 0.444 0.556 723s 723s Total Charge 0.001 723s !-----------------------------------------------------------------------------! 723s 723s 723s RI-RPA section 723s -------------- 723s 723s Used number of processes per group: 1 723s Maximum allowed memory usage per MPI process: 200.00 MiB 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 6 cp_fm_diag_elpa_base 723s 5 cp_fm_diag_elpa 723s 4 eigensolver 723s 3 mp2_main 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[2401,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_Obara_Saika.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[62501,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_svd.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[1709,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-rpa/RI_RPA_H2O_overlap_metric_svd.inp.out 723s 723s Energy components [Hartree] Total Energy :: -15.649585662190 723s Band Energy :: -2.989073063848 723s Kinetic Energy :: 11.831248966102 723s Potential Energy :: -27.480834628292 723s Virial (-V/T) :: 2.322733187935 723s Core Energy :: -26.136662800542 723s XC Energy :: -3.154977323031 723s Coulomb Energy :: 13.642054461382 723s Total Pseudopotential Energy :: -38.002786079917 723s Local Pseudopotential Energy :: -39.292417857692 723s Nonlocal Pseudopotential Energy :: 1.289631777775 723s Confinement :: 0.348743132735 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.862569 -23.471689 723s 723s 1 1 4.000 -0.315984 -8.598359 723s 723s 723s Total Electron Density at R=0: 0.000625 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.147148E-02 -0.421727317871 723s 2 0.157098E-03 -0.421729551161 723s 3 0.196245E-07 -0.421729576905 723s 723s Energy components [Hartree] Total Energy :: -0.421729576905 723s Band Energy :: -0.187783985745 723s Kinetic Energy :: 0.476588596328 723s Potential Energy :: -0.898318173233 723s Virial (-V/T) :: 1.884892295272 723s Core Energy :: -0.480162322097 723s XC Energy :: -0.252039893580 723s Coulomb Energy :: 0.310472638772 723s Total Pseudopotential Energy :: -0.973405372468 723s Local Pseudopotential Energy :: -0.973405372468 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166544540437 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187784 -5.109862 723s 723s 723s Total Electron Density at R=0: 0.222991 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[33198,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/MC/regtest/MC_QS.inp.out 723s MC| pmvol_box 1.000 723s MC| pmclus_box 1.000 723s MC| pmhmc 0.000 723s MC| pmhmc_box 1.000 723s MC| pmswap 0.000 723s MC| pmavbmc 0.000 723s MC| pmtraion 0.000 723s MC| pmtrans 0.000 723s MC| pmcltrans 0.000 723s MC| iupvolume 100 723s MC| nvirial 1000 723s MC| iuptrans 100 723s MC| iupcltrans 10000 723s MC| iprint 24 723s MC| ensemble TRADITIONAL 723s MC| pmswap_mol 1.0000 723s MC| pmavbmc_mol 1.0000 723s MC| pbias 0.5000 723s MC| pmtraion_mol 1.0000 723s MC| pmtrans_mol 1.0000 723s MC| pmrot_mol 1.0000 723s MC| eta [K] 0.0000 723s MC| rmbond [angstroms] 0.0740 723s MC| rmangle [degrees] 3.0000 723s MC| rmdihedral [degrees] 3.0000 723s MC| rmtrans [angstroms] 0.3800 723s MC| rmcltrans [angstroms] 1.0000 723s MC| rmrot [degrees] 26.0000 723s MC| AVBMC target atom 1 723s MC| AVBMC inner cutoff [ang] 1.0000 723s MC| AVBMC outer cutoff [ang] 5.0000 723s MC| Name of restart file: mc_restart_1 723s MC| Name of output coordinate file: MC_QS.inp.coordinates 723s MC| Name of output data file: MC_QS.inp.data 723s MC| Name of output molecules file: MC_QS.inp.molecules 723s MC| Name of output moves file: MC_QS.inp.moves 723s MC| Name of output energy file: MC_QS.inp.energy 723s MC| Name of output cell file: MC_QS.inp.cell 723s MC| Name of output displacement file: MC_QS.inp.max_displacements 723s MC| rmvolume [cubic angstroms] 0.500 723s MC| Temperature [K] 398.00 723s MC| Pressure [bar] 1.01300 723s MC| Rclus [ang] 1.00000 723s MC| The moves will not be biased, 723s MC| 8 moves will be attempted before a Quickstep energy calculation 723s MC| takes place. 723s MC| 16 swap insertions will be attempted per molecular swap move 723s 723s 723s Beginning the Monte Carlo calculation. 723s 723s 723s 723s Number of electrons: 24 723s Number of occupied orbitals: 12 723s Number of molecular orbitals: 12 723s 723s Number of orbital functions: 69 723s Number of independent orbital functions: 69 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 mc_run_ensemble 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59775,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/MC/regtest/MC_QS_restart.inp.out 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s 723s ******************************** Begin BOX 1 ******************************* 723s 723s MC| Monte Carlo Protocol 723s MC| total number of steps 2 723s MC| pmvolume 1.000 723s MC| pmvol_box 1.000 723s MC| pmclus_box 1.000 723s MC| pmhmc 0.000 723s MC| pmhmc_box 1.000 723s MC| pmswap 0.000 723s MC| pmavbmc 0.000 723s MC| pmtraion 0.000 723s MC| pmtrans 0.000 723s MC| pmcltrans 0.000 723s MC| iupvolume 100 723s MC| nvirial 1000 723s MC| iuptrans 100 723s MC| iupcltrans 10000 723s MC| iprint 24 723s MC| ensemble TRADITIONAL 723s MC| pmswap_mol 1.0000 723s MC| pmavbmc_mol 1.0000 723s MC| pbias 0.5000 723s MC| pmtraion_mol 1.0000 723s MC| pmtrans_mol 1.0000 723s MC| pmrot_mol 1.0000 723s MC| eta [K] 0.0000 723s MC| rmbond [angstroms] 0.0740 723s MC| rmangle [degrees] 3.0000 723s MC| rmdihedral [degrees] 3.0000 723s MC| rmtrans [angstroms] 0.3800 723s MC| rmcltrans [angstroms] 1.0000 723s MC| rmrot [degrees] 26.0000 723s MC| AVBMC target atom 1 723s MC| AVBMC inner cutoff [ang] 1.0000 723s MC| AVBMC outer cutoff [ang] 5.0000 723s MC| Name of restart file: mc_restart_1 723s MC| Name of output coordinate file: MC_QS_restart.inp.coordinates 723s MC| Name of output data file: MC_QS_restart.inp.data 723s MC| Name of output molecules file: MC_QS_restart.inp.molecules 723s MC| Name of output moves file: MC_QS_restart.inp.moves 723s MC| Name of output energy file: MC_QS_restart.inp.energy 723s MC| Name of output cell file: MC_QS_restart.inp.cell 723s MC| Name of output displacement file: MC_QS_restart.inp.max_displacements 723s MC| rmvolume [cubic angstroms] 0.500 723s MC| Temperature [K] 398.00 723s MC| Pressure [bar] 1.01300 723s MC| Rclus [ang] 1.00000 723s MC| Initial data will be read from a restart file. 723s MC| The moves will not be biased, 723s MC| 8 moves will be attempted before a Quickstep energy calculation 723s MC| takes place. 723s MC| 16 swap insertions will be attempted per molecular swap move 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] The specified OLD file cannot be opened. It does not * 723s * \___/ exist. Data directory path: * 723s * | /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..///data * 723s * O/| * 723s * /| | * 723s * / \ common/cp_files.F:403 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 2 read_mc_restart 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[44512,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/MC/regtest/MC_QS_cluster.inp.out 723s MC| iuptrans 50 723s MC| iupcltrans 10000 723s MC| iprint 1 723s MC| ensemble TRADITIONAL 723s MC| pmswap_mol 1.0000 723s MC| pmavbmc_mol 1.0000 723s MC| pbias 0.5000 723s MC| pmtraion_mol 1.0000 723s MC| pmtrans_mol 1.0000 723s MC| pmrot_mol 1.0000 723s MC| eta [K] 0.0000 723s MC| rmbond [angstroms] 0.0740 723s MC| rmangle [degrees] 3.0000 723s MC| rmdihedral [degrees] 3.0000 723s MC| rmtrans [angstroms] 4.3800 723s MC| rmcltrans [angstroms] 1.0000 723s MC| rmrot [degrees] 26.0000 723s MC| AVBMC target atom 1 723s MC| AVBMC inner cutoff [ang] 1.0000 723s MC| AVBMC outer cutoff [ang] 5.0000 723s MC| Name of restart file: mc_restart_1 723s MC| Name of output coordinate file: MC_QS_cluster.inp.coordinates 723s MC| Name of output data file: MC_QS_cluster.inp.data 723s MC| Name of output molecules file: MC_QS_cluster.inp.molecules 723s MC| Name of output moves file: MC_QS_cluster.inp.moves 723s MC| Name of output energy file: MC_QS_cluster.inp.energy 723s MC| Name of output cell file: MC_QS_cluster.inp.cell 723s MC| Name of output displacement file: MC_QS_cluster.inp.max_displacements 723s MC| rmvolume [cubic angstroms] 100.500 723s MC| Temperature [K] 350.00 723s MC| Pressure [bar] 1.01300 723s MC| Rclus [ang] 3.50000 723s MC| The moves will not be biased, 723s MC| A full energy calculation will be done at every step. 723s MC| 16 swap insertions will be attempted per molecular swap move 723s 723s 723s Beginning the Monte Carlo calculation. 723s 723s 723s 723s Number of electrons: 40 723s Number of occupied orbitals: 20 723s Number of molecular orbitals: 20 723s 723s Number of orbital functions: 90 723s Number of independent orbital functions: 90 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : DIIS : direct inversion 723s in the iterative subspace 723s using 7 DIIS vectors 723s safer DIIS on 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s stepsize : 0.15000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 cp_dbcsr_syevd 723s 7 subspace_eigenvalues_ks_dbcsr 723s 6 prepare_preconditioner 723s 5 init_scf_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 mc_run_ensemble 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[343,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s Number of independent orbital functions: 36 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[34466,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-inverse.inp.out 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s Number of independent orbital functions: 36 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[7786,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 723s MEMORY| MemTotal 4007580 4007580 4007580 4007580 723s MEMORY| MemFree 1973748 1973748 1973748 1973748 723s MEMORY| Buffers 33464 33464 33464 33464 723s MEMORY| Cached 1542596 1542596 1542596 1542596 723s MEMORY| Slab 147536 147536 147536 147536 723s MEMORY| SReclaimable 79984 79984 79984 79984 723s MEMORY| MemLikelyFree 3629792 3629792 3629792 3629792 723s 723s 723s GENERATE| Preliminary Number of Bonds generated: 0 723s GENERATE| Achieved consistency in connectivity generation. 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 6 cp_fm_diag_elpa_base 723s 5 cp_fm_diag_elpa 723s 4 cp_fm_power 723s 3 init_scf_run 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[33143,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-off.inp.out 723s MEMORY| MemTotal 4007580 4007580 4007580 4007580 723s MEMORY| MemFree 1941864 1941864 1941864 1941864 723s MEMORY| Buffers 33464 33464 33464 33464 723s MEMORY| Cached 1542764 1542764 1542764 1542764 723s MEMORY| Slab 147528 147528 147528 147528 723s MEMORY| SReclaimable 79964 79964 79964 79964 723s MEMORY| MemLikelyFree 3598056 3598056 3598056 3598056 723s 723s 723s GENERATE| Preliminary Number of Bonds generated: 0 723s GENERATE| Achieved consistency in connectivity generation. 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 6 cp_fm_diag_elpa_base 723s 5 cp_fm_diag_elpa 723s 4 cp_fm_power 723s 3 init_scf_run 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19552,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s Number of independent orbital functions: 36 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[27263,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-reduce.inp.out 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s Number of independent orbital functions: 36 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19614,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s Number of independent orbital functions: 36 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[13211,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-lvlshift/c2h2-gpw-restore.inp.out 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 4 723s - Shell sets: 4 723s - Shells: 16 723s - Primitive Cartesian functions: 28 723s - Cartesian basis functions: 38 723s - Spherical basis functions: 36 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.200000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 36 723s 723s Number of orbital functions: 36 723s Number of independent orbital functions: 36 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[28706,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/DFTB/regtest-nonscc/h2o-32_1.inp.out 723s - Cartesian basis functions: 192 723s - Spherical basis functions: 192 723s Maximum angular momentum 1 723s 723s RI_HXC Basis: 723s Total number of - Shell sets: 0 723s - Shells: 128 723s - Primitive Cartesian functions: 0 723s - Cartesian basis functions: 192 723s - Spherical basis functions: 192 723s Maximum angular momentum 1 723s 723s AUX_FIT ADMM-Basis: 723s Total number of - Shell sets: 0 723s - Shells: 128 723s - Primitive Cartesian functions: 0 723s - Cartesian basis functions: 192 723s - Spherical basis functions: 192 723s Maximum angular momentum 1 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVE 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.480000 723s MD_PAR| Temperature [K] 330.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 723s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 723s MD_PAR| Energies 1 h2o-32_1-1.ener 723s MD_PAR| Dump 20 h2o-32_1-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 723s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 723s ROT| y 0.516887545082 0.566594202476 -0.641715104591 723s ROT| z 0.809011240430 -0.078236275968 0.582563213720 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 96 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 285 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 330.000000 723s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 256 723s Number of occupied orbitals: 128 723s Number of molecular orbitals: 128 723s 723s Number of orbital functions: 192 723s Number of independent orbital functions: 192 723s 723s Extrapolation method: initial_guess 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 do_nonscf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[28597,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/DFTB/regtest-nonscc/h2o-32_2.inp.out 723s Maximum angular momentum 1 723s 723s AUX_FIT ADMM-Basis: 723s Total number of - Shell sets: 0 723s - Shells: 128 723s - Primitive Cartesian functions: 0 723s - Cartesian basis functions: 192 723s - Spherical basis functions: 192 723s Maximum angular momentum 1 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVT 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.480000 723s MD_PAR| Temperature [K] 330.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 h2o-32_2-pos-1.xyz 723s MD_PAR| Velocities 1 h2o-32_2-vel-1.xyz 723s MD_PAR| Energies 1 h2o-32_2-1.ener 723s MD_PAR| Dump 20 h2o-32_2-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 723s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 723s ROT| y 0.516887545082 0.566594202476 -0.641715104591 723s ROT| z 0.809011240430 -0.078236275968 0.582563213720 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 96 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 285 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s THERMOSTAT| Thermostat information for PARTICLES 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 723s THERMOSTAT| End of thermostat information for PARTICLES 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 330.000000 723s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 723s 723s Number of electrons: 256 723s Number of occupied orbitals: 128 723s Number of molecular orbitals: 128 723s 723s Number of orbital functions: 192 723s Number of independent orbital functions: 192 723s 723s Extrapolation method: initial_guess 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 do_nonscf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[46415,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/DFTB/regtest-nonscc/h2o-32_3.inp.out 723s MD_PAR| Ensemble type NPT_I 723s MD_PAR| Number of time steps 1 723s MD_PAR| Time step [fs] 0.480000 723s MD_PAR| Temperature [K] 330.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Pressure [bar] 1.000000 723s MD_PAR| Barostat time constant [fs] 300.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 h2o-32_3-pos-1.xyz 723s MD_PAR| Cell 1 h2o-32_3-1.cell 723s MD_PAR| Velocities 1 h2o-32_3-vel-1.xyz 723s MD_PAR| Energies 1 h2o-32_3-1.ener 723s MD_PAR| Dump 20 h2o-32_3-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 723s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 723s ROT| y 0.516887545082 0.566594202476 -0.641715104591 723s ROT| z 0.809011240430 -0.078236275968 0.582563213720 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 96 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 285 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s THERMOSTAT| Thermostat information for PARTICLES 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 723s THERMOSTAT| End of thermostat information for PARTICLES 723s 723s THERMOSTAT| Thermostat information for BAROSTAT 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 723s THERMOSTAT| End of thermostat information for BAROSTAT 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 330.000000 723s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 723s 723s Number of electrons: 256 723s Number of occupied orbitals: 128 723s Number of molecular orbitals: 128 723s 723s Number of orbital functions: 192 723s Number of independent orbital functions: 192 723s 723s Extrapolation method: initial_guess 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 do_nonscf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[25804,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/DFTB/regtest-nonscc/h2o-32_4.inp.out 723s MD_PAR| Ensemble type NPT_I 723s MD_PAR| Number of time steps 1 723s MD_PAR| Time step [fs] 0.480000 723s MD_PAR| Temperature [K] 330.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Pressure [bar] 1.000000 723s MD_PAR| Barostat time constant [fs] 300.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 h2o-32_4-pos-1.xyz 723s MD_PAR| Cell 1 h2o-32_4-1.cell 723s MD_PAR| Velocities 1 h2o-32_4-vel-1.xyz 723s MD_PAR| Energies 1 h2o-32_4-1.ener 723s MD_PAR| Dump 20 h2o-32_4-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 723s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 723s ROT| y 0.516887545082 0.566594202476 -0.641715104591 723s ROT| z 0.809011240430 -0.078236275968 0.582563213720 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 96 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 285 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s THERMOSTAT| Thermostat information for PARTICLES 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 723s THERMOSTAT| End of thermostat information for PARTICLES 723s 723s THERMOSTAT| Thermostat information for BAROSTAT 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 16.678205 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.522524531642E-03 723s THERMOSTAT| End of thermostat information for BAROSTAT 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 330.000000 723s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 723s 723s Number of electrons: 256 723s Number of occupied orbitals: 128 723s Number of molecular orbitals: 128 723s 723s Number of orbital functions: 192 723s Number of independent orbital functions: 192 723s 723s Extrapolation method: initial_guess 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 do_nonscf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[53471,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/DFTB/regtest-nonscc/h2o-32_atprop.inp.out 723s 96 2 H 1 3.542000 2.615000 0.020000 1.0000 1.0079 723s 723s -------------------------------------------------------- 723s No outer SCF 723s 723s PW_GRID| Information for grid number 2 723s PW_GRID| Cutoff [a.u.] 1.0 723s PW_GRID| spherical cutoff: NO 723s PW_GRID| Bounds 1 -4 4 Points: 9 723s PW_GRID| Bounds 2 -4 4 Points: 9 723s PW_GRID| Bounds 3 -4 4 Points: 9 723s PW_GRID| Volume element (a.u.^3) 8.887 Volume (a.u.^3) 6478.7001 723s PW_GRID| Grid span FULLSPACE 723s 723s POISSON| Solver PERIODIC 723s POISSON| Periodicity XYZ 723s 723s RS_GRID| Information for grid number 2 723s RS_GRID| Bounds 1 -4 4 Points: 9 723s RS_GRID| Bounds 2 -4 4 Points: 9 723s RS_GRID| Bounds 3 -4 4 Points: 9 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVE 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.480000 723s MD_PAR| Temperature [K] 330.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 h2o-32_1-pos-1.xyz 723s MD_PAR| Velocities 1 h2o-32_1-vel-1.xyz 723s MD_PAR| Energies 1 h2o-32_1-1.ener 723s MD_PAR| Dump 20 h2o-32_1-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 6.44463152640E+07 7.19605340498E+07 7.74882975153E+07 723s ROT| x 0.279871539454 -0.820274402162 -0.498820435187 723s ROT| y 0.516887545082 0.566594202476 -0.641715104591 723s ROT| z 0.809011240430 -0.078236275968 0.582563213720 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 96 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 285 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 330.000000 723s MD_VEL| COM velocity 0.0000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 256 723s Number of occupied orbitals: 128 723s Number of molecular orbitals: 128 723s 723s Number of orbital functions: 192 723s Number of independent orbital functions: 192 723s 723s Extrapolation method: initial_guess 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 do_nonscf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[27339,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[23219,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt-t-1.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 4 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[42525,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt-s-2.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 4 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[37181,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt-t-2.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 8 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[13777,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 4 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[3582,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt-t-3.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 8 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[25842,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt_NTO.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[39852,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt_NTO_slist.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[40535,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt/H2O_tddfpt_NTO_restart.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 10 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[28712,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-lri/h2o_lri01_only_es.inp.out 723s 5 OT DIIS 0.80E-01 0.2 0.00000477 -17.2787816410 -3.18E-09 723s 6 OT DIIS 0.80E-01 0.2 0.00000133 -17.2787816412 -2.88E-10 723s 7 OT DIIS 0.80E-01 0.2 0.00000046 -17.2787816413 -2.11E-11 723s 8 OT DIIS 0.80E-01 0.2 0.00000011 -17.2787816413 -2.74E-12 723s 9 OT DIIS 0.80E-01 0.2 0.00000006 -17.2787816413 -8.88E-14 723s 723s *** SCF run converged in 9 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999995543 0.0000004457 723s Core density on regular grids: 7.9999999998 -0.0000000002 723s Total charge density on r-space grids: 0.0000004456 723s Total charge density g-space grids: 0.0000004456 723s 723s Overlap energy of the core charge distribution: 0.00000008696883 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 12.89593519284739 723s Hartree energy: 17.90921706661988 723s Exchange-correlation energy: -4.25104344178540 723s 723s Total energy: -17.27878164126413 723s 723s outer SCF iter = 2 RMS gradient = 0.64E-07 energy = -17.2787816413 723s outer SCF loop converged in 2 iterations or 19 steps 723s 723s 723s !-----------------------------------------------------------------------------! 723s Mulliken Population Analysis 723s 723s # Atom Element Kind Atomic population Net charge 723s 1 O 1 6.378410 -0.378410 723s 2 H 2 0.810795 0.189205 723s 3 H 2 0.810795 0.189205 723s # Total charge 8.000000 0.000000 723s 723s !-----------------------------------------------------------------------------! 723s 723s !-----------------------------------------------------------------------------! 723s Hirshfeld Charges 723s 723s #Atom Element Kind Ref Charge Population Net charge 723s 1 O 1 6.000 7.109 -1.109 723s 2 H 2 1.000 0.440 0.560 723s 3 H 2 1.000 0.440 0.560 723s 723s Total Charge 0.012 723s !-----------------------------------------------------------------------------! 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s FUNCTIONAL| PBE: 723s FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, 723s FUNCTIONAL| pp. 3865-3868, (1996) {spin unpolarized} 723s KERNEL| LRI approximation of transition density 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 5 723s TDDFPT| Number of Davidson iterations 100 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 tddfpt_init_ground_state_mos 723s 5 tddfpt_init_mos 723s 4 tddfpt 723s 3 qs_energies_properties 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[11173,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp.out 723s safer DIIS on 723s Preconditioner : FULL_SINGLE_INVERSE : inversion of 723s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 723s Precond_solver : DEFAULT 723s stepsize : 0.08000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s Trace(PS): 8.0000000000 723s Electronic density on regular grids: -7.9999091291 0.0000908709 723s Core density on regular grids: 7.9999999998 -0.0000000002 723s Total charge density on r-space grids: 0.0000908707 723s Total charge density g-space grids: 0.0000908707 723s 723s 723s Core Hamiltonian energy: 12.8962016394 723s Hartree energy: 17.9088123370 723s Exchange-correlation energy: -4.2512583136 723s Coulomb (electron-electron) energy: 13.7348842036 723s Maximum deviation from MO S-orthonormality 0.9892E-15 723s Minimum/Maximum MO magnitude 0.5751E+00 0.9988E+00 723s 1 OT DIIS 0.80E-01 0.4 0.00000006 -17.2791347962 -4.62E-08 723s 723s *** SCF run converged in 1 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999091291 0.0000908709 723s Core density on regular grids: 7.9999999998 -0.0000000002 723s Total charge density on r-space grids: 0.0000908707 723s Total charge density g-space grids: 0.0000908707 723s 723s Overlap energy of the core charge distribution: 0.00000008696883 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 12.89620163937059 723s Hartree energy: 17.90881233698089 723s Exchange-correlation energy: -4.25125831356366 723s Coulomb Electron-Electron Interaction Energy 723s - Already included in the total Hartree term 13.73488420364823 723s 723s Total energy: -17.27913479615818 723s 723s outer SCF iter = 3 RMS gradient = 0.58E-07 energy = -17.2791347962 723s outer SCF loop converged in 3 iterations or 21 steps 723s 723s 723s The electron density is written in cube file format to the file: 723s 723s h2o-ELECTRON_DENSITY-1_0.cube 723s 723s Lanczos converged: T threshold: 0.100E-02 723s Est. extremal eigenvalues: 0.341E+01 0.123E-01 723s Est. condition number : 0.277E+03 723s 723s Order= 3 723s NS sqrt iter 1 1.00000000 0.871E+00 0.002 34.387 723s NS sqrt iter 2 1.00000000 0.535E+00 0.002 53.276 723s NS sqrt iter 3 1.00000000 0.307E+00 0.002 54.671 723s NS sqrt iter 4 1.00000000 0.212E+00 0.002 55.916 723s NS sqrt iter 5 1.00000000 0.883E-01 0.002 55.243 723s NS sqrt iter 6 1.00000000 0.684E-02 0.002 54.803 723s NS sqrt iter 7 1.00000000 0.433E-05 0.002 53.607 723s NS sqrt iter 8 1.00000000 0.873E-15 0.002 27.023 723s Symmetrizing Results 723s Final NS sqrt iter 8 1.00000000 0.867E-15 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 energy_windows 723s 5 write_mo_free_results 723s 4 write_available_results 723s 3 scf_post_calculation_gpw 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[24847,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-lri/h2o_hfxlr.inp.out 723s Exchange-correlation energy: -4.25116143134525 723s 723s Total energy: -17.27768689405194 723s 723s outer SCF iter = 1 RMS gradient = 0.41E-03 energy = -17.2776868941 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : DIIS : direct inversion 723s in the iterative subspace 723s using 7 DIIS vectors 723s safer DIIS on 723s Preconditioner : FULL_SINGLE_INVERSE : inversion of 723s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 723s Precond_solver : DEFAULT 723s stepsize : 0.08000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.4 0.00023257 -17.2776885002 -1.61E-06 723s 2 OT DIIS 0.80E-01 0.2 0.00015457 -17.2776888292 -3.29E-07 723s 3 OT DIIS 0.80E-01 0.2 0.00003580 -17.2776890950 -2.66E-07 723s 4 OT DIIS 0.80E-01 0.2 0.00001637 -17.2776891080 -1.31E-08 723s 5 OT DIIS 0.80E-01 0.2 0.00000470 -17.2776891109 -2.92E-09 723s 6 OT DIIS 0.80E-01 0.2 0.00000142 -17.2776891112 -2.69E-10 723s 7 OT DIIS 0.80E-01 0.2 0.00000046 -17.2776891112 -2.41E-11 723s 8 OT DIIS 0.80E-01 0.2 0.00000011 -17.2776891112 -2.73E-12 723s 9 OT DIIS 0.80E-01 0.2 0.00000007 -17.2776891112 -1.03E-13 723s 723s *** SCF run converged in 9 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999996970 0.0000003030 723s Core density on regular grids: 8.0000000000 0.0000000000 723s Total charge density on r-space grids: 0.0000003031 723s Total charge density g-space grids: 0.0000003031 723s 723s Overlap energy of the core charge distribution: 0.00000008696883 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 12.89743398519080 723s Hartree energy: 17.90900179530364 723s Exchange-correlation energy: -4.25123443277986 723s 723s Total energy: -17.27768911123143 723s 723s outer SCF iter = 2 RMS gradient = 0.65E-07 energy = -17.2776891112 723s outer SCF loop converged in 2 iterations or 19 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s KERNEL| Long range HFX approximation 723s KERNEL| LRI approximation of transition density 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 2 723s TDDFPT| Number of Davidson iterations 100 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 tddfpt_init_ground_state_mos 723s 5 tddfpt_init_mos 723s 4 tddfpt 723s 3 qs_energies_properties 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[8142,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-lri/h2o_t01.inp.out 723s Hartree energy: 17.97994652455574 723s Exchange-correlation energy: -3.26650924429561 723s Hartree-Fock Exchange energy: -0.98982587440667 723s 723s Total energy: -17.23300317405214 723s 723s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : DIIS : direct inversion 723s in the iterative subspace 723s using 7 DIIS vectors 723s safer DIIS on 723s Preconditioner : FULL_SINGLE_INVERSE : inversion of 723s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 723s Precond_solver : DEFAULT 723s stepsize : 0.08000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.2 0.00002264 -17.2330032078 -3.38E-08 723s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 723s 3 OT DIIS 0.80E-01 0.1 0.00000348 -17.2330032147 -3.62E-09 723s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 723s 5 OT DIIS 0.80E-01 0.1 0.00000069 -17.2330032149 -2.31E-11 723s 723s *** SCF run converged in 5 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999989495 0.0000010505 723s Core density on regular grids: 8.0000000661 0.0000000661 723s Total charge density on r-space grids: 0.0000011167 723s Total charge density g-space grids: 0.0000011167 723s 723s Overlap energy of the core charge distribution: 0.00000008696883 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 12.87627358536755 723s Hartree energy: 17.97995960976001 723s Exchange-correlation energy: -3.26651689459284 723s Hartree-Fock Exchange energy: -0.98982905644109 723s 723s Total energy: -17.23300321485237 723s 723s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 723s outer SCF loop converged in 2 iterations or 15 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s KERNEL| Short range HFX approximation 723s KERNEL| Long range HFX approximation 723s KERNEL| LRI approximation of transition density 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 2 723s TDDFPT| Number of Davidson iterations 100 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 tddfpt_init_ground_state_mos 723s 5 tddfpt_init_mos 723s 4 tddfpt 723s 3 qs_energies_properties 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[50251,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-tddfpt-lri/h2o_t02.inp.out 723s Hartree energy: 17.97994652455572 723s Exchange-correlation energy: -3.26650924429561 723s Hartree-Fock Exchange energy: -0.98982587440667 723s 723s Total energy: -17.23300317405214 723s 723s outer SCF iter = 1 RMS gradient = 0.58E-04 energy = -17.2330031741 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : DIIS : direct inversion 723s in the iterative subspace 723s using 7 DIIS vectors 723s safer DIIS on 723s Preconditioner : FULL_SINGLE_INVERSE : inversion of 723s H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T 723s Precond_solver : DEFAULT 723s stepsize : 0.08000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT DIIS 0.80E-01 0.2 0.00002264 -17.2330032078 -3.38E-08 723s 2 OT DIIS 0.80E-01 0.1 0.00001635 -17.2330032111 -3.24E-09 723s 3 OT DIIS 0.80E-01 0.1 0.00000348 -17.2330032147 -3.62E-09 723s 4 OT DIIS 0.80E-01 0.1 0.00000135 -17.2330032148 -1.43E-10 723s 5 OT DIIS 0.80E-01 0.1 0.00000069 -17.2330032149 -2.31E-11 723s 723s *** SCF run converged in 5 steps *** 723s 723s 723s Electronic density on regular grids: -7.9999989495 0.0000010505 723s Core density on regular grids: 8.0000000661 0.0000000661 723s Total charge density on r-space grids: 0.0000011167 723s Total charge density g-space grids: 0.0000011167 723s 723s Overlap energy of the core charge distribution: 0.00000008696883 723s Self energy of the core charge distribution: -43.83289054591484 723s Core Hamiltonian energy: 12.87627358536752 723s Hartree energy: 17.97995960976003 723s Exchange-correlation energy: -3.26651689459284 723s Hartree-Fock Exchange energy: -0.98982905644109 723s 723s Total energy: -17.23300321485239 723s 723s outer SCF iter = 2 RMS gradient = 0.69E-06 energy = -17.2330032149 723s outer SCF loop converged in 2 iterations or 15 steps 723s 723s 723s ******************************************************************************* 723s ** ** 723s ** ######## ####### ####### ######## ####### ######## ** 723s ** ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ###### ####### ## ** 723s ** ## ## ## ## ## ## ## ## ** 723s ** ## ####### ####### ## ## ## ** 723s ** ** 723s ******************************************************************************* 723s KERNEL| FULL 723s KERNEL| Short range HFX approximation 723s KERNEL| Long range HFX approximation 723s KERNEL| LRI approximation of transition density 723s KERNEL| Spin symmetry of excitations Singlet 723s TDDFPT| Number of states calculated 2 723s TDDFPT| Number of Davidson iterations 100 723s TDDFPT| Davidson iteration convergence 0.367E-08 723s TDDFPT| Max. number of Krylov space vectors 5000 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 tddfpt_init_ground_state_mos 723s 5 tddfpt_init_mos 723s 4 tddfpt 723s 3 qs_energies_properties 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[56023,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_H2O.inp.out 723s 723s Total Electron Density at R=0: 0.000700 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 163 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 301 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[58970,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_H2O_MME.inp.out 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 182 723s 723s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 723s *** requested without use of a truncated or shortrange potential. This *** 723s *** may lead to unphysical total energies. Use a truncated potential to *** 723s *** avoid possible problems. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 1 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 318 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[37683,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp.out 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 182 723s 723s *** WARNING in hfx_types.F:2079 :: Periodic Hartree Fock calculation *** 723s *** requested without use of a truncated or shortrange potential. This *** 723s *** may lead to unphysical total energies. Use a truncated potential to *** 723s *** avoid possible problems. *** 723s 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 583935 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 6.23 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Number of periodic image cells considered: 1 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 317 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19051,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_CH3.inp.out 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 4 3.500 1.143 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 3 3.500 0.857 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 157 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908727 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[50228,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_CH3_single_group.inp.out 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 4 3.500 1.143 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 3 3.500 0.857 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 158 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908727 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[18501,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_CH3_auto.inp.out 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 4 3.500 1.143 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 3 3.500 0.857 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 158 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 908727 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 154591 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 154591 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 21.57 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 296 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[52996,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ri-mp2/RI_MP2_H2O_svd.inp.out 723s 1 0 2.000 -0.854537 -23.253146 723s 723s 1 1 4.000 -0.316209 -8.604478 723s 723s 723s Total Electron Density at R=0: 0.000700 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.149078E-02 -0.421768119659 723s 2 0.158985E-03 -0.421770410464 723s 3 0.201232E-07 -0.421770436813 723s 723s Energy components [Hartree] Total Energy :: -0.421770436813 723s Band Energy :: -0.187876005204 723s Kinetic Energy :: 0.476369521487 723s Potential Energy :: -0.898139958300 723s Virial (-V/T) :: 1.885385016858 723s Core Energy :: -0.480186100695 723s XC Energy :: -0.251990234358 723s Coulomb Energy :: 0.310405898241 723s Total Pseudopotential Energy :: -0.973216066998 723s Local Pseudopotential Energy :: -0.973216066998 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.166604448159 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.187876 -5.112366 723s 723s 723s Total Electron Density at R=0: 0.222832 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 8.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 156 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 581718 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 89381 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 12.47 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 295 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[27546,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_1.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[24389,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_2.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[37085,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_3.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19737,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_4.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[50518,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_5.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[26212,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_6.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[21974,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_7.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: ./do_regtest: line 1154: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..///tools/regtesting/timings.py: No such file or directory 723s 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[9059,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_8.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[65054,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/htest_9.inp.out 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[21465,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_1.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[56059,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_2.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[8495,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_3.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[11261,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_4.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[12492,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_5.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[65218,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_6.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[2321,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_7.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[6448,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_8.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[50383,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hirshfeld/hlsd_9.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 4 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Spin 2 723s 723s Number of electrons: 3 723s Number of occupied orbitals: 3 723s Number of molecular orbitals: 3 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[23189,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gpw-2-1/H2O-2.inp.out 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVT 723s MD_PAR| Number of time steps 3 723s MD_PAR| Time step [fs] 0.100000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 H2O-2-pos-1.xyz 723s MD_PAR| Velocities 1 H2O-2-vel-1.xyz 723s MD_PAR| Energies 1 H2O-2-1.ener 723s MD_PAR| Dump 20 H2O-2-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 723s ROT| x -0.000000000000 0.000000000000 1.000000000000 723s ROT| y 1.000000000000 0.000000000000 0.000000000000 723s ROT| z 0.000000000000 1.000000000000 0.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 3 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 6 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s THERMOSTAT| Thermostat information for PARTICLES 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.475022301493E-03 723s THERMOSTAT| End of thermostat information for PARTICLES 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 300.000000 723s MD_VEL| COM velocity -0.0000000000 -0.0000000000 -0.0000000000 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[43527,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gpw-2-1/H2O-3.inp.out 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVT 723s MD_PAR| Number of time steps 3 723s MD_PAR| Time step [fs] 0.100000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 H2O-3-pos-1.xyz 723s MD_PAR| Velocities 1 H2O-3-vel-1.xyz 723s MD_PAR| Energies 1 H2O-3-1.ener 723s MD_PAR| Dump 20 H2O-3-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 723s ROT| x -0.000000000000 0.000000000000 1.000000000000 723s ROT| y 1.000000000000 0.000000000000 0.000000000000 723s ROT| z 0.000000000000 1.000000000000 0.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 3 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 0 723s DOF| Degrees of freedom 9 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s THERMOSTAT| Thermostat information for PARTICLES 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.427520071344E-02 723s THERMOSTAT| End of thermostat information for PARTICLES 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 300.000000 723s MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[34704,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gpw-2-1/H2O-4.inp.out 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVT 723s MD_PAR| Number of time steps 3 723s MD_PAR| Time step [fs] 0.100000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 H2O-4-pos-1.xyz 723s MD_PAR| Velocities 1 H2O-4-vel-1.xyz 723s MD_PAR| Energies 1 H2O-4-1.ener 723s MD_PAR| Dump 20 H2O-4-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 4.00383397110E+03 7.52264050485E+03 1.15264744759E+04 723s ROT| x -0.000000000000 0.000000000000 1.000000000000 723s ROT| y 1.000000000000 0.000000000000 0.000000000000 723s ROT| z 0.000000000000 1.000000000000 0.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 3 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 0 723s DOF| Degrees of freedom 9 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s THERMOSTAT| Thermostat information for PARTICLES 723s THERMOSTAT| Type of thermostat Nose-Hoover-Chains 723s THERMOSTAT| Nose-Hoover-Chain length 3 723s THERMOSTAT| Nose-Hoover-Chain time constant [fs] 100.000000 723s THERMOSTAT| Order of Yoshida integrator 3 723s THERMOSTAT| Number of multiple time steps 2 723s THERMOSTAT| Initial potential energy 0.000000000000E+00 723s THERMOSTAT| Initial kinetic energy 0.142506690448E-02 723s THERMOSTAT| End of thermostat information for PARTICLES 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 300.000000 723s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[96,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gpw-2-1/ZrO.inp.out 723s Local Pseudopotential Energy :: -39.522372330173 723s Nonlocal Pseudopotential Energy :: 1.305253511666 723s Confinement :: 0.345035358268 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.854038 -23.239545 723s 723s 1 1 4.000 -0.318521 -8.667392 723s 723s 723s Total Electron Density at R=0: 0.000667 723s 723s Guess for atomic kind: Zr 723s 723s Electronic structure 723s Total number of core electrons 28.00 723s Total number of valence electrons 12.00 723s Total number of electrons 40.00 723s Multiplicity not specified 723s S [ 2.00 2.00 2.00] 2.00 2.00 723s P [ 6.00 6.00] 6.00 723s D [ 10.00] 2.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.326907 -46.767745338272 723s 2 0.870104E-01 -46.777326256250 723s 3 0.410901E-02 -46.778273839709 723s 4 0.273594E-04 -46.778277287650 723s 5 0.713459E-07 -46.778277287775 723s 723s Energy components [Hartree] Total Energy :: -46.778277287775 723s Band Energy :: -11.748348353510 723s Kinetic Energy :: 14.727454911760 723s Potential Energy :: -61.505732199535 723s Virial (-V/T) :: 4.176263486668 723s Core Energy :: -77.965312007774 723s XC Energy :: -5.570633118324 723s Coulomb Energy :: 36.757667838323 723s Total Pseudopotential Energy :: -92.806566327031 723s Local Pseudopotential Energy :: -96.803109115871 723s Nonlocal Pseudopotential Energy :: 3.996542788841 723s Confinement :: 1.137994074966 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -2.025682 -55.121602 723s 2 0 2.000 -0.136168 -3.705316 723s 723s 1 1 6.000 -1.198036 -32.600205 723s 723s 1 2 2.000 -0.118218 -3.216877 723s 723s 723s Total Electron Density at R=0: 0.000073 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 18 19.313 0.932 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[21249,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-polar/H2O_md_polar.inp.out 723s max_scf: 30 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVE 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 298.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 H2O_md_polar-pos-1.xyz 723s MD_PAR| Velocities 1 H2O_md_polar-vel-1.xyz 723s MD_PAR| Energies 1 H2O_md_polar-1.ener 723s MD_PAR| Dump 1 H2O_md_polar-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 4.12867830046E+03 7.74007471451E+03 1.18687530150E+04 723s ROT| x -0.000000000000 0.000000000000 1.000000000000 723s ROT| y 1.000000000000 0.000000000000 0.000000000000 723s ROT| z 0.000000000000 1.000000000000 0.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 3 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 6 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 298.000000 723s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[30622,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp.out 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.497774E-02 -0.440470777904 723s 2 0.516238E-03 -0.440493795729 723s 3 0.307719E-06 -0.440494045738 723s 723s Energy components [Hartree] Total Energy :: -0.440494045738 723s Band Energy :: -0.215736329693 723s Kinetic Energy :: 0.456830357587 723s Potential Energy :: -0.897324403325 723s Virial (-V/T) :: 1.964239872464 723s Core Energy :: -0.495481664059 723s XC Energy :: -0.243712072051 723s Coulomb Energy :: 0.298699690372 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.215736 -5.870484 723s 723s 723s Total Electron Density at R=0: 0.262281 723s 723s Guess for atomic kind: H_LINK 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.497774E-02 -0.440470777904 723s 2 0.516238E-03 -0.440493795729 723s 3 0.307719E-06 -0.440494045738 723s 723s Energy components [Hartree] Total Energy :: -0.440494045738 723s Band Energy :: -0.215736329693 723s Kinetic Energy :: 0.456830357587 723s Potential Energy :: -0.897324403325 723s Virial (-V/T) :: 1.964239872464 723s Core Energy :: -0.495481664059 723s XC Energy :: -0.243712072051 723s Coulomb Energy :: 0.298699690372 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.215736 -5.870484 723s 723s 723s Total Electron Density at R=0: 0.262281 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 34 34.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[5993,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp.out 723s ** Calculation Started.. ** 723s ******************************************************************************* 723s ******************************************************************************* 723s 723s Translating the system in order to center the QM fragment in the QM box. 723s 723s 723s MODULE QM/MM first QM, then MM (0 charges): ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Element X Y Z Z(eff) Mass 723s 1 1 C 6 5.241500 6.537000 3.963500 4.0000 12.0107 723s 2 1 C 6 4.758500 5.854000 5.147500 4.0000 12.0107 723s 3 1 C 6 5.241500 4.487000 5.147500 4.0000 12.0107 723s 4 1 C 6 4.758500 3.803000 6.331500 4.0000 12.0107 723s 5 2 H 1 6.330500 6.537000 3.963500 1.0000 1.0079 723s 6 2 H 1 4.878500 7.564000 3.963500 1.0000 1.0079 723s 7 2 H 1 5.121500 6.367000 6.036500 1.0000 1.0079 723s 8 2 H 1 3.669500 5.854000 5.147500 1.0000 1.0079 723s 9 2 H 1 6.330500 4.487000 5.147500 1.0000 1.0079 723s 10 2 H 1 4.878500 3.973000 4.258500 1.0000 1.0079 723s 11 2 H 1 5.121500 4.317000 7.220500 1.0000 1.0079 723s 12 2 H 1 3.669500 3.803000 6.331500 1.0000 1.0079 723s 13 3 H 1 4.758500 5.854000 2.779500 1.0000 1.0079 723s 14 3 H 1 5.241500 2.436000 6.331500 1.0000 1.0079 723s 723s 723s 723s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Name X Y Z q(eff) Mass 723s 1 1 CTL3 5.241500 8.588000 0.411500 0.0000 12.0107 723s 2 2 HAL3 6.330500 8.588000 0.411500 0.0000 1.0079 723s 3 2 HAL3 4.878500 9.615000 0.411500 0.0000 1.0079 723s 4 2 HAL3 4.878500 8.075000 -0.477500 0.0000 1.0079 723s 5 3 CTL2 4.758500 7.904000 1.595500 0.0000 12.0107 723s 6 4 HAL2 5.121500 8.418000 2.484500 0.0000 1.0079 723s 7 4 HAL2 3.669500 7.904000 1.595500 0.0000 1.0079 723s 8 3 CTL2 5.241500 6.537000 1.595500 0.0000 12.0107 723s 9 4 HAL2 6.330500 6.537000 1.595500 0.0000 1.0079 723s 10 4 HAL2 4.878500 6.024000 0.706500 0.0000 1.0079 723s 11 5 _LNK1_Q 4.758500 5.854000 2.779500 0.0000 12.0107 723s 12 4 HAL2 5.121500 4.827000 2.779500 0.0000 1.0079 723s 13 4 HAL2 3.669500 5.854000 2.779500 0.0000 1.0079 723s 14 6 _QM_CTL 5.241500 6.537000 3.963500 0.0000 12.0107 723s 15 7 _QM_HAL 6.330500 6.537000 3.963500 0.0000 1.0079 723s 16 7 _QM_HAL 4.878500 7.564000 3.963500 0.0000 1.0079 723s 17 6 _QM_CTL 4.758500 5.854000 5.147500 0.0000 12.0107 723s 18 7 _QM_HAL 5.121500 6.367000 6.036500 0.0000 1.0079 723s 19 7 _QM_HAL 3.669500 5.854000 5.147500 0.0000 1.0079 723s 20 6 _QM_CTL 5.241500 4.487000 5.147500 0.0000 12.0107 723s 21 7 _QM_HAL 6.330500 4.487000 5.147500 0.0000 1.0079 723s 22 7 _QM_HAL 4.878500 3.973000 4.258500 0.0000 1.0079 723s 23 6 _QM_CTL 4.758500 3.803000 6.331500 0.0000 12.0107 723s 24 7 _QM_HAL 5.121500 4.317000 7.220500 0.0000 1.0079 723s 25 7 _QM_HAL 3.669500 3.803000 6.331500 0.0000 1.0079 723s 26 8 _LNK2_Q 5.241500 2.436000 6.331500 0.0000 12.0107 723s 27 4 HAL2 6.330500 2.436000 6.331500 0.0000 1.0079 723s 28 4 HAL2 4.878500 1.923000 5.441500 0.0000 1.0079 723s 29 3 CTL2 4.758500 1.753000 7.515500 0.0000 12.0107 723s 30 4 HAL2 5.121500 2.266000 8.404500 0.0000 1.0079 723s 31 4 HAL2 3.669500 1.753000 7.515500 0.0000 1.0079 723s 32 1 CTL3 5.241500 0.386000 7.515500 0.0000 12.0107 723s 33 2 HAL3 6.330500 0.386000 7.515500 0.0000 1.0079 723s 34 2 HAL3 4.905500 -0.090000 8.338500 0.0000 1.0079 723s 35 2 HAL3 4.878500 -0.128000 6.625500 0.0000 1.0079 723s 723s 723s BFGS| Use rational function optimization for step estimation: NO 723s BFGS| Use model Hessian for initial guess: YES 723s BFGS| Restart Hessian: NO 723s BFGS| Trust radius: 0.472 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 5 cp_fm_diag_elpa_base 723s 4 cp_fm_diag_elpa 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59371,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QMMM/SE/regtest_2/Si_tersoff_qmmm.inp.out 723s 477 1 Si 17.504075 12.073175 14.788625 0.0000 28.0855 723s 478 1 Si 20.219525 14.788625 14.788625 0.0000 28.0855 723s 479 1 Si 17.504075 14.788625 17.504075 0.0000 28.0855 723s 480 1 Si 20.219525 12.073175 17.504075 0.0000 28.0855 723s 481 1 Si 16.146350 16.146350 -2.861800 0.0000 28.0855 723s 482 1 Si 16.146350 18.861800 -0.146350 0.0000 28.0855 723s 483 1 Si 18.861800 16.146350 -0.146350 0.0000 28.0855 723s 484 1 Si 18.861800 18.861800 -2.861800 0.0000 28.0855 723s 485 1 Si 17.504075 17.504075 -1.504075 0.0000 28.0855 723s 486 1 Si 20.219525 20.219525 -1.504075 0.0000 28.0855 723s 487 1 Si 17.504075 20.219525 1.211375 0.0000 28.0855 723s 488 1 Si 20.219525 17.504075 1.211375 0.0000 28.0855 723s 489 1 Si 16.146350 16.146350 2.569100 0.0000 28.0855 723s 490 1 Si 16.146350 18.861800 5.284550 0.0000 28.0855 723s 491 1 Si 18.861800 16.146350 5.284550 0.0000 28.0855 723s 492 1 Si 18.861800 18.861800 2.569100 0.0000 28.0855 723s 493 1 Si 17.504075 17.504075 3.926825 0.0000 28.0855 723s 494 1 Si 20.219525 20.219525 3.926825 0.0000 28.0855 723s 495 1 Si 17.504075 20.219525 6.642275 0.0000 28.0855 723s 496 1 Si 20.219525 17.504075 6.642275 0.0000 28.0855 723s 497 1 Si 16.146350 16.146350 8.000000 0.0000 28.0855 723s 498 1 Si 16.146350 18.861800 10.715450 0.0000 28.0855 723s 499 1 Si 18.861800 16.146350 10.715450 0.0000 28.0855 723s 500 1 Si 18.861800 18.861800 8.000000 0.0000 28.0855 723s 501 1 Si 17.504075 17.504075 9.357725 0.0000 28.0855 723s 502 1 Si 20.219525 20.219525 9.357725 0.0000 28.0855 723s 503 1 Si 17.504075 20.219525 12.073175 0.0000 28.0855 723s 504 1 Si 20.219525 17.504075 12.073175 0.0000 28.0855 723s 505 1 Si 16.146350 16.146350 13.430900 0.0000 28.0855 723s 506 1 Si 16.146350 18.861800 16.146350 0.0000 28.0855 723s 507 1 Si 18.861800 16.146350 16.146350 0.0000 28.0855 723s 508 1 Si 18.861800 18.861800 13.430900 0.0000 28.0855 723s 509 1 Si 17.504075 17.504075 14.788625 0.0000 28.0855 723s 510 1 Si 20.219525 20.219525 14.788625 0.0000 28.0855 723s 511 1 Si 17.504075 20.219525 17.504075 0.0000 28.0855 723s 512 1 Si 20.219525 17.504075 17.504075 0.0000 28.0855 723s 723s 723s Number of electrons: 176 723s Number of occupied orbitals: 88 723s Number of molecular orbitals: 88 723s 723s Number of orbital functions: 176 723s Number of independent orbital functions: 176 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : NONE 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.20000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 1 OT CG 0.15E+00 0.1 0.02502959 -101.8304279481 -1.02E+02 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 14 cp_fm_diag_elpa_base 723s 13 cp_fm_diag_elpa 723s 12 cp_dbcsr_syevd 723s 11 qs_ot_p2m_diag 723s 10 qs_ot_get_p 723s 9 ot_scf_mini 723s 8 qs_scf_loop_do_ot 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[976,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ot-refine-3/h2o_ot_refine_4.inp.out 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 4 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_SINGLE : diagonalization based 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.20000000 723s ortho_irac : POLY irac_degree : 4 723s max_irac : 50 eps_irac : 0.10000E-09 723s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 723s on_the_fly_loc : F 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 make_full_single 723s 6 make_preconditioner 723s 5 prepare_preconditioner 723s 4 init_scf_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59847,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-ot-refine-3/o2_ot_refine_4.inp.out 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 1 723s - Atoms: 2 723s - Shell sets: 4 723s - Shells: 10 723s - Primitive Cartesian functions: 10 723s - Cartesian basis functions: 28 723s - Spherical basis functions: 26 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 4 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Spin 1 723s 723s Number of electrons: 7 723s Number of occupied orbitals: 7 723s Number of molecular orbitals: 7 723s 723s Spin 2 723s 723s Number of electrons: 5 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 5 723s 723s Number of orbital functions: 26 723s Number of independent orbital functions: 26 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_SINGLE : diagonalization based 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.20000000 723s ortho_irac : POLY irac_degree : 4 723s max_irac : 50 eps_irac : 0.10000E-09 723s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 723s on_the_fly_loc : F 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 make_full_single 723s 6 make_preconditioner 723s 5 prepare_preconditioner 723s 4 init_scf_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[10209,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-md-lgvregion/langevin_regions-1.inp.out 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s LD| Parameters for Langevin dynamics 723s LD| Gamma [1/fs] 1.000E-02 723s LD| Noisy Gamma [1/fs] 0.000E+00 723s LD| Shadow Gamma [1/fs] 0.000E+00 723s LD| Variance [a.u.] 9.500E-06 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type LANGEVIN 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 langevin_regions-1-pos-1.xyz 723s MD_PAR| Velocities 1 langevin_regions-1-vel-1.xyz 723s MD_PAR| Energies 1 langevin_regions-1-1.ener 723s MD_PAR| Dump 20 langevin_regions-1-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 723s ROT| x 1.000000000000 -0.000000000000 0.000000000000 723s ROT| y 0.000000000000 1.000000000000 0.000000000000 723s ROT| z 0.000000000000 0.000000000000 1.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 6 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 15 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 13826654.601093 723s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 16 723s Number of occupied orbitals: 8 723s Number of molecular orbitals: 8 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[22988,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-md-lgvregion/langevin_regions-2.inp.out 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s LD| Parameters for Langevin dynamics 723s LD| Gamma [1/fs] 1.000E-02 723s LD| Noisy Gamma [1/fs] 0.000E+00 723s LD| Shadow Gamma [1/fs] 0.000E+00 723s LD| Variance [a.u.] 9.500E-06 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type LANGEVIN 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 langevin_regions-2-pos-1.xyz 723s MD_PAR| Velocities 1 langevin_regions-2-vel-1.xyz 723s MD_PAR| Energies 1 langevin_regions-2-1.ener 723s MD_PAR| Dump 20 langevin_regions-2-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 723s ROT| x 1.000000000000 -0.000000000000 0.000000000000 723s ROT| y 0.000000000000 1.000000000000 0.000000000000 723s ROT| z 0.000000000000 0.000000000000 1.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 6 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 15 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 13826654.601093 723s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 16 723s Number of occupied orbitals: 8 723s Number of molecular orbitals: 8 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[30342,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-md-lgvregion/langevin_regions-3.inp.out 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s LD| Parameters for Langevin dynamics 723s LD| Gamma [1/fs] 1.000E-02 723s LD| Noisy Gamma [1/fs] 0.000E+00 723s LD| Shadow Gamma [1/fs] 0.000E+00 723s LD| Variance [a.u.] 9.500E-06 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type LANGEVIN 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 langevin_regions-3-pos-1.xyz 723s MD_PAR| Velocities 1 langevin_regions-3-vel-1.xyz 723s MD_PAR| Energies 1 langevin_regions-3-1.ener 723s MD_PAR| Dump 20 langevin_regions-3-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 723s ROT| x 1.000000000000 -0.000000000000 0.000000000000 723s ROT| y 0.000000000000 1.000000000000 0.000000000000 723s ROT| z 0.000000000000 0.000000000000 1.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 6 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 15 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 13826654.601093 723s MD_VEL| COM velocity 0.1000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 16 723s Number of occupied orbitals: 8 723s Number of molecular orbitals: 8 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[54136,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-md-lgvregion/langevin_regions-4.inp.out 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s LD| Parameters for Langevin dynamics 723s LD| Gamma [1/fs] 1.000E-02 723s LD| Noisy Gamma [1/fs] 0.000E+00 723s LD| Shadow Gamma [1/fs] 0.000E+00 723s LD| Variance [a.u.] 9.500E-06 723s 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type LANGEVIN 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Constraints activated 723s MD_PAR| Tolerance for shake 0.000001 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 langevin_regions-4-pos-1.xyz 723s MD_PAR| Velocities 1 langevin_regions-4-vel-1.xyz 723s MD_PAR| Energies 1 langevin_regions-4-1.ener 723s MD_PAR| Dump 20 langevin_regions-4-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 2.30529489519E+04 6.66442787357E+04 7.36818918032E+04 723s ROT| x 1.000000000000 -0.000000000000 0.000000000000 723s ROT| y 0.000000000000 1.000000000000 0.000000000000 723s ROT| z 0.000000000000 0.000000000000 1.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 6 723s DOF| Number of intramolecular constraints 9 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 6 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] -0.000000 723s MD_VEL| COM velocity 0.2000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 16 723s Number of occupied orbitals: 8 723s Number of molecular orbitals: 8 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 eigensolver 723s 7 qs_scf_new_mos 723s 6 scf_env_do_scf_inner_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[23308,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QMMM/QS/regtest-4/acn-qmmm-re.inp.out 723s Extrapolation method: initial_guess 723s 723s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 723s and electronic configurations assigned to each atomic kind 723s 723s Guess for atomic kind: Cl 723s 723s Electronic structure 723s Total number of core electrons 10.00 723s Total number of valence electrons 7.00 723s Total number of electrons 17.00 723s Multiplicity not specified 723s S [ 2.00 2.00] 2.00 723s P [ 6.00] 5.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.345173E-01 -14.777315788984 723s 2 0.161346E-01 -14.777412910040 723s 3 0.218800E-02 -14.777490704893 723s 4 0.173505E-04 -14.777492192741 723s 5 0.157521E-07 -14.777492192829 723s 723s Energy components [Hartree] Total Energy :: -14.777492192829 723s Band Energy :: -2.975602368747 723s Kinetic Energy :: 5.567557638790 723s Potential Energy :: -20.345049831619 723s Virial (-V/T) :: 3.654214496114 723s Core Energy :: -24.680659830341 723s XC Energy :: -2.742629685171 723s Coulomb Energy :: 12.645797322683 723s Total Pseudopotential Energy :: -30.307482167351 723s Local Pseudopotential Energy :: -33.457119573350 723s Nonlocal Pseudopotential Energy :: 3.149637405999 723s Confinement :: 0.592646982192 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.741539 -20.178313 723s 723s 1 1 5.000 -0.298505 -8.122726 723s 723s 723s Total Electron Density at R=0: 0.000051 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 8 7.000 1.143 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_SINGLE : diagonalization based 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.20000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s Decoupling Energy: 0.3772540594 723s Recoupling Energy: -0.0544403631 723s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 make_full_single 723s 6 make_preconditioner 723s 5 prepare_preconditioner 723s 4 init_scf_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[18795,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QMMM/QS/regtest-4/acn-conn-1.inp.out 723s Potential Energy :: -16.296692923336 723s Virial (-V/T) :: 2.414140796129 723s Core Energy :: -15.541752806524 723s XC Energy :: -2.162895814045 723s Coulomb Energy :: 8.158470393585 723s Total Pseudopotential Energy :: -22.329540814938 723s Local Pseudopotential Energy :: -23.278432609572 723s Nonlocal Pseudopotential Energy :: 0.948891794635 723s Confinement :: 0.372733120618 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -0.663798 -18.062862 723s 723s 1 1 3.000 -0.242819 -6.607433 723s 723s 723s Total Electron Density at R=0: 0.000098 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.440266E-02 -0.423513531970 723s 2 0.325828E-03 -0.423525175186 723s 3 0.252148E-04 -0.423525335541 723s 4 0.637775E-08 -0.423525336420 723s 723s Energy components [Hartree] Total Energy :: -0.423525336420 723s Band Energy :: -0.195262559383 723s Kinetic Energy :: 0.470173284674 723s Potential Energy :: -0.893698621094 723s Virial (-V/T) :: 1.900785625696 723s Core Energy :: -0.479699819139 723s XC Energy :: -0.247097449670 723s Coulomb Energy :: 0.303271932388 723s Total Pseudopotential Energy :: -0.967738859557 723s Local Pseudopotential Energy :: -0.967738859557 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.178657557441 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.195263 -5.313364 723s 723s 723s Total Electron Density at R=0: 0.240075 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 150 150.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s Decoupling Energy: 6.1299097404 723s Recoupling Energy: -4.5381937613 723s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[29133,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-all-electron/H2O-xrd.inp.out 723s GENERATE| Preliminary Number of Bonds generated: 0 723s GENERATE| Achieved consistency in connectivity generation. 723s 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 8 723s - Shells: 10 723s - Primitive Cartesian functions: 19 723s - Cartesian basis functions: 19 723s - Spherical basis functions: 18 723s 723s Maximum angular momentum of the orbital basis functions: 2 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 5 723s 723s Number of orbital functions: 18 723s Number of independent orbital functions: 18 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[45134,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-all-electron/H2O-rhotot-cube.inp.out 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 8 723s - Shells: 10 723s - Primitive Cartesian functions: 19 723s - Cartesian basis functions: 19 723s - Spherical basis functions: 18 723s 723s Maximum angular momentum of the orbital basis functions: 2 723s 723s 723s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Element X Y Z Z(eff) Mass 723s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 723s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 723s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 723s 723s 723s REQUESTED STRUCTURE DATA 723s 723s Distance vector r(i,j) between the atom i and j in ANGSTROM 723s 723s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 723s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 723s 723s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 723s 723s a(2,1,3) = 101.673 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 5 723s 723s Number of orbital functions: 18 723s Number of independent orbital functions: 18 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[21907,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-all-electron/NO2-rhotot-cube.inp.out 723s Core Energy :: -73.734880040569 723s XC Energy :: -6.168828870843 723s Coulomb Energy :: 25.910766783234 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -13.995228 -380.829529 723s 2 0 2.000 -0.657710 -17.897190 723s 723s 1 1 3.000 -0.244890 -6.663808 723s 723s 723s Total Electron Density at R=0: 192.807191 723s 723s Guess for atomic kind: O 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 8.00 723s Total number of electrons 8.00 723s Multiplicity not specified 723s S 2.00 2.00 723s P 4.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.655772 -74.365044926440 723s 2 0.591398 -74.373070150969 723s 3 0.314610E-02 -74.426128066435 723s 4 0.143414E-03 -74.426129509314 723s 5 0.146721E-07 -74.426129512300 723s 723s Energy components [Hartree] Total Energy :: -74.426129512300 723s Band Energy :: -40.441471787745 723s Kinetic Energy :: 74.391638252454 723s Potential Energy :: -148.817767764754 723s Virial (-V/T) :: 2.000463644311 723s Core Energy :: -103.093738293066 723s XC Energy :: -7.797708756802 723s Coulomb Energy :: 36.465317537569 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 12 11.500 1.043 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 11 11.500 0.957 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[24550,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-all-electron/H2O-rho_hard_approx-cube.inp.out 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 8 723s - Shells: 10 723s - Primitive Cartesian functions: 19 723s - Cartesian basis functions: 19 723s - Spherical basis functions: 18 723s 723s Maximum angular momentum of the orbital basis functions: 2 723s 723s 723s MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Element X Y Z Z(eff) Mass 723s 1 1 O 8 4.000000 4.000000 3.697000 8.0000 15.9994 723s 2 2 H 1 4.000000 3.256000 4.303000 1.0000 1.0079 723s 3 2 H 1 4.000000 4.744000 4.303000 1.0000 1.0079 723s 723s 723s REQUESTED STRUCTURE DATA 723s 723s Distance vector r(i,j) between the atom i and j in ANGSTROM 723s 723s r(1,2) = 0.000000 -0.744000 0.606000 |r| = 0.959569 723s r(1,3) = 0.000000 0.744000 0.606000 |r| = 0.959569 723s 723s Angle a(i,j,k) between the atomic distance vectors r(j,i) and r(j,k) in DEGREE 723s 723s a(2,1,3) = 101.673 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 5 723s 723s Number of orbital functions: 18 723s Number of independent orbital functions: 18 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[23809,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-all-electron/NO2-rho_hard_approx-cube.inp.out 723s Core Energy :: -73.734880040569 723s XC Energy :: -6.168828870843 723s Coulomb Energy :: 25.910766783234 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -13.995228 -380.829529 723s 2 0 2.000 -0.657710 -17.897190 723s 723s 1 1 3.000 -0.244890 -6.663808 723s 723s 723s Total Electron Density at R=0: 192.807191 723s 723s Guess for atomic kind: O 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 8.00 723s Total number of electrons 8.00 723s Multiplicity not specified 723s S 2.00 2.00 723s P 4.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.655772 -74.365044926440 723s 2 0.591398 -74.373070150969 723s 3 0.314610E-02 -74.426128066435 723s 4 0.143414E-03 -74.426129509314 723s 5 0.146721E-07 -74.426129512300 723s 723s Energy components [Hartree] Total Energy :: -74.426129512300 723s Band Energy :: -40.441471787745 723s Kinetic Energy :: 74.391638252454 723s Potential Energy :: -148.817767764754 723s Virial (-V/T) :: 2.000463644311 723s Core Energy :: -103.093738293066 723s XC Energy :: -7.797708756802 723s Coulomb Energy :: 36.465317537569 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 12 11.500 1.043 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 11 11.500 0.957 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19038,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gapw-2/NO2-ROKS.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -13.995228 -380.829529 723s 2 0 2.000 -0.657710 -17.897190 723s 723s 1 1 3.000 -0.244890 -6.663808 723s 723s 723s Total Electron Density at R=0: 192.807191 723s 723s Guess for atomic kind: O 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 8.00 723s Total number of electrons 8.00 723s Multiplicity not specified 723s S 2.00 2.00 723s P 4.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.655772 -74.365044926440 723s 2 0.591398 -74.373070150969 723s 3 0.314610E-02 -74.426128066435 723s 4 0.143414E-03 -74.426129509314 723s 5 0.146721E-07 -74.426129512300 723s 723s Energy components [Hartree] Total Energy :: -74.426129512300 723s Band Energy :: -40.441471787745 723s Kinetic Energy :: 74.391638252454 723s Potential Energy :: -148.817767764754 723s Virial (-V/T) :: 2.000463644311 723s Core Energy :: -103.093738293066 723s XC Energy :: -7.797708756802 723s Coulomb Energy :: 36.465317537569 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 12 11.500 1.043 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 11 11.500 0.957 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 12 cp_fm_diag_elpa_base 723s 11 cp_fm_diag_elpa 723s 10 do_roks_diag 723s 9 qs_scf_new_mos 723s 8 scf_env_do_scf_inner_loop 723s 7 scf_env_do_scf 723s 6 qs_energies 723s 5 qs_forces 723s 4 cp_eval_at 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[17598,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gapw-2/H2-pbe-restart-run.inp.out 723s 723s Number of electrons: 1 723s Number of occupied orbitals: 1 723s Number of molecular orbitals: 1 723s 723s Spin 2 723s 723s Number of electrons: 0 723s Number of occupied orbitals: 0 723s Number of molecular orbitals: 0 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 723s and electronic configurations assigned to each atomic kind 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.835280E-02 -0.445273676984 723s 2 0.807456E-03 -0.445370735705 723s 3 0.974519E-04 -0.445373223017 723s 4 0.128612E-06 -0.445373248884 723s 723s Energy components [Hartree] Total Energy :: -0.445373248884 723s Band Energy :: -0.233121027105 723s Kinetic Energy :: 0.424055116707 723s Potential Energy :: -0.869428365590 723s Virial (-V/T) :: 2.050272078646 723s Core Energy :: -0.495782636313 723s XC Energy :: -0.232278681357 723s Coulomb Energy :: 0.282688068786 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.233121 -6.343546 723s 723s 723s Total Electron Density at R=0: 0.244200 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 1 1.000 1.000 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 0 1.000 0.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[20406,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-gapw-2/H2-pbe-restart-rerun.inp.out 723s Number of electrons: 0 723s Number of occupied orbitals: 0 723s Number of molecular orbitals: 0 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s *** WARNING in qs_initial_guess.F:303 :: User requested to restart the *** 723s *** wavefunction from the file named: H2-pbe.restart. This file does not *** 723s *** exist. Please check the existence of the file or change properly the *** 723s *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** 723s *** using ATOMIC GUESS. *** 723s 723s 723s Atomic guess: The first density matrix is obtained in terms of atomic orbitals 723s and electronic configurations assigned to each atomic kind 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.835280E-02 -0.445273676984 723s 2 0.807456E-03 -0.445370735705 723s 3 0.974519E-04 -0.445373223017 723s 4 0.128612E-06 -0.445373248884 723s 723s Energy components [Hartree] Total Energy :: -0.445373248884 723s Band Energy :: -0.233121027105 723s Kinetic Energy :: 0.424055116707 723s Potential Energy :: -0.869428365590 723s Virial (-V/T) :: 2.050272078646 723s Core Energy :: -0.495782636313 723s XC Energy :: -0.232278681357 723s Coulomb Energy :: 0.282688068786 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.233121 -6.343546 723s 723s 723s Total Electron Density at R=0: 0.244200 723s 723s Spin 1 723s Re-scaling the density matrix to get the right number of electrons for spin 1 723s # Electrons Trace(P) Scaling factor 723s 1 1.000 1.000 723s 723s Spin 2 723s Re-scaling the density matrix to get the right number of electrons for spin 2 723s # Electrons Trace(P) Scaling factor 723s 0 1.000 0.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[17310,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-mp2-1/H2O-01.inp.out 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 723s *** available. The full set of unoccupied MOs will be used. Use *** 723s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 723s *** warning. *** 723s 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 18 723s - Shells: 19 723s - Primitive Cartesian functions: 31 723s - Cartesian basis functions: 43 723s - Spherical basis functions: 41 723s 723s Maximum angular momentum of the orbital basis functions: 2 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1000 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s added MOs 36 1000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MP2| using direct canonical MP2 723s 723s 723s Number of electrons: 10 723s Number of occupied orbitals: 5 723s Number of molecular orbitals: 41 723s 723s Number of orbital functions: 41 723s Number of independent orbital functions: 41 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[10048,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-mp2-1/Li.inp.out 723s 723s *** WARNING in qs_environment.F:1590 :: More ADDED_MOs requested for beta *** 723s *** spin than available. *** 723s 723s 723s *** WARNING in qs_environment.F:1607 :: More added MOs requested than *** 723s *** available. The full set of unoccupied MOs will be used. Use *** 723s *** 'ADDED_MOS -1' to always use all available MOs and to get rid of this *** 723s *** warning. *** 723s 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 1 723s - Atoms: 1 723s - Shell sets: 9 723s - Shells: 13 723s - Primitive Cartesian functions: 16 723s - Cartesian basis functions: 45 723s - Spherical basis functions: 39 723s 723s Maximum angular momentum of the orbital basis functions: 3 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1000 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-05 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s added MOs 37 38 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s MP2| using direct canonical MP2 723s 723s 723s Spin 1 723s 723s Number of electrons: 2 723s Number of occupied orbitals: 2 723s Number of molecular orbitals: 39 723s 723s Spin 2 723s 723s Number of electrons: 1 723s Number of occupied orbitals: 1 723s Number of molecular orbitals: 39 723s 723s Number of orbital functions: 39 723s Number of independent orbital functions: 39 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59921,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hybrid-1/H2O-hybrid-bhandh.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 244 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 375 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[30437,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hybrid-1/H2O-hybrid-bhandhlyp.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 243 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1210420 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 2.43 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 375 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[24702,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 240 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 371 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[19498,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-hybrid-1/H2O-hybrid-b3lyp.inp.out 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 2.000 -18.744688 -510.068901 723s 2 0 2.000 -0.849262 -23.109589 723s 723s 1 1 4.000 -0.313393 -8.527858 723s 723s 723s Total Electron Density at R=0: 291.748413 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.502404E-02 -0.441325540056 723s 2 0.522832E-03 -0.441349393639 723s 3 0.301099E-06 -0.441349654539 723s 723s Energy components [Hartree] Total Energy :: -0.441349654539 723s Band Energy :: -0.216801172801 723s Kinetic Energy :: 0.454184081902 723s Potential Energy :: -0.895533736441 723s Virial (-V/T) :: 1.971741793966 723s Core Energy :: -0.496336883353 723s XC Energy :: -0.243413654052 723s Coulomb Energy :: 0.298400882866 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.216801 -5.899460 723s 723s 723s Total Electron Density at R=0: 0.248919 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 243 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1194911 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 109506 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 1 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 4.46 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 374 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[51320,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-optbas/opt-1.inp.out 723s Planck constant (h) [J*s] 6.62606896000000E-34 723s Planck constant (h-bar) [J*s] 1.05457162825177E-34 723s Elementary charge [C] 1.60217648700000E-19 723s Electron mass [kg] 9.10938215000000E-31 723s Electron g factor [ ] -2.00231930436220E+00 723s Proton mass [kg] 1.67262163700000E-27 723s Fine-structure constant 7.29735253760000E-03 723s Rydberg constant [1/m] 1.09737315685270E+07 723s Avogadro constant [1/mol] 6.02214179000000E+23 723s Boltzmann constant [J/K] 1.38065040000000E-23 723s Atomic mass unit [kg] 1.66053878200000E-27 723s Bohr radius [m] 5.29177208590000E-11 723s 723s *** Conversion factors *** 723s 723s [u] -> [a.u.] 1.82288848426455E+03 723s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 723s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 723s [a.u.] -> [s] 2.41888432650478E-17 723s [a.u.] -> [fs] 2.41888432650478E-02 723s [a.u.] -> [J] 4.35974393937059E-18 723s [a.u.] -> [N] 8.23872205491840E-08 723s [a.u.] -> [K] 3.15774647902944E+05 723s [a.u.] -> [kJ/mol] 2.62549961709828E+03 723s [a.u.] -> [kcal/mol] 6.27509468713739E+02 723s [a.u.] -> [Pa] 2.94210107994716E+13 723s [a.u.] -> [bar] 2.94210107994716E+08 723s [a.u.] -> [atm] 2.90362800883016E+08 723s [a.u.] -> [eV] 2.72113838565563E+01 723s [a.u.] -> [Hz] 6.57968392072181E+15 723s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 723s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 723s 723s DBCSR| CPU Multiplication driver BLAS (U) 723s DBCSR| Multrec recursion limit 512 (U) 723s DBCSR| Multiplication stack size 1000 (D) 723s DBCSR| Maximum elements for images UNLIMITED (U) 723s DBCSR| Multiplicative factor virtual images 1 (U) 723s DBCSR| Use multiplication densification T (D) 723s DBCSR| Multiplication size stacks 3 (U) 723s DBCSR| Use memory pool for CPU allocation F (U) 723s DBCSR| Number of 3D layers SINGLE (U) 723s DBCSR| Use MPI memory allocation F (U) 723s DBCSR| Use RMA algorithm F (U) 723s DBCSR| Use Communication thread T (U) 723s DBCSR| Communication thread load 83 (D) 723s DBCSR| MPI: My process id 0 723s DBCSR| MPI: Number of processes 1 723s DBCSR| OMP: Current number of threads 2 723s DBCSR| OMP: Max number of threads 2 723s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 723s 723s BASOPT| Total number of calculations 3 723s 723s BASOPT| Content of basis combination 1 723s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 723s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 723s 723s BASOPT| Content of basis combination 2 723s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 723s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 723s 723s BASOPT| Content of basis combination 3 723s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 723s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 cp_fm_power 723s 7 overlap_condnum 723s 6 evaluate_optvals 723s 5 compute_residuum_vectors 723s 4 driver_optimization_para_low 723s 3 driver_para_opt_basis 723s 2 run_optimize_basis 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[63866,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-optbas/opt-2.inp.out 723s Planck constant (h) [J*s] 6.62606896000000E-34 723s Planck constant (h-bar) [J*s] 1.05457162825177E-34 723s Elementary charge [C] 1.60217648700000E-19 723s Electron mass [kg] 9.10938215000000E-31 723s Electron g factor [ ] -2.00231930436220E+00 723s Proton mass [kg] 1.67262163700000E-27 723s Fine-structure constant 7.29735253760000E-03 723s Rydberg constant [1/m] 1.09737315685270E+07 723s Avogadro constant [1/mol] 6.02214179000000E+23 723s Boltzmann constant [J/K] 1.38065040000000E-23 723s Atomic mass unit [kg] 1.66053878200000E-27 723s Bohr radius [m] 5.29177208590000E-11 723s 723s *** Conversion factors *** 723s 723s [u] -> [a.u.] 1.82288848426455E+03 723s [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 723s [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 723s [a.u.] -> [s] 2.41888432650478E-17 723s [a.u.] -> [fs] 2.41888432650478E-02 723s [a.u.] -> [J] 4.35974393937059E-18 723s [a.u.] -> [N] 8.23872205491840E-08 723s [a.u.] -> [K] 3.15774647902944E+05 723s [a.u.] -> [kJ/mol] 2.62549961709828E+03 723s [a.u.] -> [kcal/mol] 6.27509468713739E+02 723s [a.u.] -> [Pa] 2.94210107994716E+13 723s [a.u.] -> [bar] 2.94210107994716E+08 723s [a.u.] -> [atm] 2.90362800883016E+08 723s [a.u.] -> [eV] 2.72113838565563E+01 723s [a.u.] -> [Hz] 6.57968392072181E+15 723s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 723s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 723s 723s DBCSR| CPU Multiplication driver BLAS (U) 723s DBCSR| Multrec recursion limit 512 (U) 723s DBCSR| Multiplication stack size 1000 (D) 723s DBCSR| Maximum elements for images UNLIMITED (U) 723s DBCSR| Multiplicative factor virtual images 1 (U) 723s DBCSR| Use multiplication densification T (D) 723s DBCSR| Multiplication size stacks 3 (U) 723s DBCSR| Use memory pool for CPU allocation F (U) 723s DBCSR| Number of 3D layers SINGLE (U) 723s DBCSR| Use MPI memory allocation F (U) 723s DBCSR| Use RMA algorithm F (U) 723s DBCSR| Use Communication thread T (U) 723s DBCSR| Communication thread load 83 (D) 723s DBCSR| MPI: My process id 0 723s DBCSR| MPI: Number of processes 1 723s DBCSR| OMP: Current number of threads 2 723s DBCSR| OMP: Max number of threads 2 723s DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) 723s 723s BASOPT| Total number of calculations 6 723s 723s BASOPT| Content of basis combination 1 723s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH 723s BASOPT| Element: O Basis set: TZVP-MOLOPT-GTH 723s 723s BASOPT| Content of basis combination 2 723s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-1 723s BASOPT| Element: O Basis set: DZVP-MOLOPT-GTH 723s 723s BASOPT| Content of basis combination 3 723s BASOPT| Element: H Basis set: TZVP-MOLOPT-GTH-DERIVED_SET-2 723s BASOPT| Element: O Basis set: SZV-MOLOPT-GTH 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 cp_fm_power 723s 7 overlap_condnum 723s 6 evaluate_optvals 723s 5 compute_residuum_vectors 723s 4 driver_optimization_para_low 723s 3 driver_para_opt_basis 723s 2 run_optimize_basis 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[17532,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-almo-eda/almo-eda-x.inp.out 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-02 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s No outer SCF 723s 723s ------------------------------------------------------------------------------- 723s - - 723s - MOLECULAR GUESS: FRAGMENT 1 OUT OF 5 - 723s - CHARGE 0 MULTIPLICITY 1 - 723s - - 723s - ATOM INDEX ATOM NAME - 723s - ---------- --------- - 723s - 1 O - 723s - 2 H - 723s - 3 H - 723s ------------------------------------------------------------------------------- 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 4 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.08000000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 make_full_all 723s 7 make_preconditioner 723s 6 prepare_preconditioner 723s 5 init_scf_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 calcs_on_isolated_molecules 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[51651,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-double-hybrid-2/H2O_B2GPPLYP.inp.out 723s 723s 1 1 4.000 -0.337372 -9.180347 723s 723s 723s Total Electron Density at R=0: 298.043610 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.823113E-02 -0.444778274653 723s 2 0.833427E-03 -0.444877834394 723s 3 0.102826E-03 -0.444880192149 723s 4 0.282136E-07 -0.444880212296 723s 723s Energy components [Hartree] Total Energy :: -0.444880212296 723s Band Energy :: -0.232361879729 723s Kinetic Energy :: 0.420568354334 723s Potential Energy :: -0.865448566630 723s Virial (-V/T) :: 2.057807150044 723s Core Energy :: -0.495477856147 723s XC Energy :: -0.232385335983 723s Coulomb Energy :: 0.282982979834 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.232362 -6.322888 723s 723s 723s Total Electron Density at R=0: 0.221399 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 164 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308478 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 304 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[59631,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-double-hybrid-2/H2O_DSD-BLYP.inp.out 723s 723s 1 1 4.000 -0.337372 -9.180347 723s 723s 723s Total Electron Density at R=0: 298.043610 723s 723s Guess for atomic kind: H 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.823113E-02 -0.444778274653 723s 2 0.833427E-03 -0.444877834394 723s 3 0.102826E-03 -0.444880192149 723s 4 0.282136E-07 -0.444880212296 723s 723s Energy components [Hartree] Total Energy :: -0.444880212296 723s Band Energy :: -0.232361879729 723s Kinetic Energy :: 0.420568354334 723s Potential Energy :: -0.865448566630 723s Virial (-V/T) :: 2.057807150044 723s Core Energy :: -0.495477856147 723s XC Energy :: -0.232385335983 723s Coulomb Energy :: 0.282982979834 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.232362 -6.322888 723s 723s 723s Total Electron Density at R=0: 0.221399 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 10 10.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** 723s *** edges of the unit cell: wrong results in WAVELET solver *** 723s 723s 723s HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 163 723s HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 4308478 723s HFX_MEM_INFO| Number of sph. ERI's calculated: 895909 723s HFX_MEM_INFO| Number of sph. ERI's stored in-core: 895909 723s HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0 723s HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0 723s HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 2 723s HFX_MEM_INFO| Whereof max-vals [MiB]: 1 723s HFX_MEM_INFO| Total compression factor ERI's RAM: 3.96 723s HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0 723s HFX_MEM_INFO| Total compression factor ERI's disk: 0.00 723s HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0 723s HFX_MEM_INFO| Size of buffers [MiB]: 0 723s HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 304 723s 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 8 cp_fm_diag_elpa_base 723s 7 cp_fm_diag_elpa 723s 6 eigensolver 723s 5 qs_scf_new_mos 723s 4 scf_env_do_scf_inner_loop 723s 3 scf_env_do_scf 723s 2 qs_energies 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[17390,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-properties/resp/CH3OH_nonperiodic.inp.out 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 3 723s - Atoms: 6 723s - Shell sets: 12 723s - Shells: 22 723s - Primitive Cartesian functions: 30 723s - Cartesian basis functions: 48 723s - Spherical basis functions: 46 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 14 723s Number of occupied orbitals: 7 723s Number of molecular orbitals: 7 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.00100000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 make_full_all 723s 7 make_preconditioner 723s 6 prepare_preconditioner 723s 5 init_scf_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[3064,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-properties/resp/CH3OH_periodic.inp.out 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 3 723s - Atoms: 6 723s - Shell sets: 12 723s - Shells: 22 723s - Primitive Cartesian functions: 30 723s - Cartesian basis functions: 48 723s - Spherical basis functions: 46 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 14 723s Number of occupied orbitals: 7 723s Number of molecular orbitals: 7 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.00100000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 make_full_all 723s 7 make_preconditioner 723s 6 prepare_preconditioner 723s 5 init_scf_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[7877,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-properties/resp/graphite.inp.out 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 1 723s - Atoms: 8 723s - Shell sets: 16 723s - Shells: 40 723s - Primitive Cartesian functions: 40 723s - Cartesian basis functions: 112 723s - Spherical basis functions: 104 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 32 723s Number of occupied orbitals: 16 723s Number of molecular orbitals: 16 723s 723s Number of orbital functions: 104 723s Number of independent orbital functions: 104 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[7226,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-properties/resp/CH3OH_periodic_repeat.inp.out 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 3 723s - Atoms: 6 723s - Shell sets: 12 723s - Shells: 22 723s - Primitive Cartesian functions: 30 723s - Cartesian basis functions: 48 723s - Spherical basis functions: 46 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 14 723s Number of occupied orbitals: 7 723s Number of molecular orbitals: 7 723s 723s Number of orbital functions: 46 723s Number of independent orbital functions: 46 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : CG : conjugate gradient 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s Line search : 2PNT : 2 energies, one gradient 723s stepsize : 0.15000000 energy_gap : 0.00100000 723s eps_taylor : 0.10000E-15 max_taylor : 4 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 10 cp_fm_diag_elpa_base 723s 9 cp_fm_diag_elpa 723s 8 make_full_all 723s 7 make_preconditioner 723s 6 prepare_preconditioner 723s 5 init_scf_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[14601,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-properties/resp/graphite_REPEAT.inp.out 723s ******************************************************************************* 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 1 723s - Atoms: 8 723s - Shell sets: 16 723s - Shells: 40 723s - Primitive Cartesian functions: 40 723s - Cartesian basis functions: 112 723s - Spherical basis functions: 104 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 1 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-06 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 32 723s Number of occupied orbitals: 16 723s Number of molecular orbitals: 16 723s 723s Number of orbital functions: 104 723s Number of independent orbital functions: 104 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[18968,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp.out 723s [a.u.] -> [Hz] 6.57968392072181E+15 723s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 723s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 723s 723s 723s CELL| Volume [angstrom^3]: 125000.000000 723s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 723s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 723s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 723s CELL| Angle (b,c), alpha [degree]: 90.000000 723s CELL| Angle (a,c), beta [degree]: 90.000000 723s CELL| Angle (a,b), gamma [degree]: 90.000000 723s CELL| Numerically orthorhombic: YES 723s CELL| Periodicity XYZ 723s 723s CELL_REF| Volume [angstrom^3]: 125000.000000 723s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 723s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 723s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 723s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 723s CELL_REF| Angle (a,c), beta [degree]: 90.000000 723s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 723s CELL_REF| Numerically orthorhombic: YES 723s CELL_REF| Periodicity XYZ 723s EWALD| not used 723s 723s CELL_TOP| Volume [angstrom^3]: 125000.000000 723s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 723s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 723s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 723s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 723s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 723s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 723s CELL_TOP| Numerically orthorhombic: YES 723s CELL_TOP| Periodicity XYZ 723s 723s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 723s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 723s FORCEFIELD| All missing parameters will not contribute to the potential energy! 723s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 723s 723s 723s 723s MOLECULE KIND INFORMATION 723s 723s 723s All atoms are their own molecule, skipping detailed information 723s 723s 723s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Name X Y Z q(eff) Mass 723s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 723s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 723s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 723s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 723s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 723s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 723s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 723s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 723s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 723s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 723s 723s SWARM| *************** 1 Master / Worker Communication *************** 723s MINHOP| Sending worker 1 initial temperature [Kelvin] 100.000 723s GLBOPT| MD temperature [K] 100.000 723s GLBOPT| Starting MD at trajectory frame 1 723s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 723s GLBOPT| md ended after 104 steps. 723s GLBOPT| Ran fix_fragmentation times: 1 723s GLBOPT| Starting local optimisation at trajectory frame 105 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 5 cp_fm_diag_elpa_base 723s 4 cp_fm_diag_elpa 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[31092,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp.out 723s [a.u.] -> [s] 2.41888432650478E-17 723s [a.u.] -> [fs] 2.41888432650478E-02 723s [a.u.] -> [J] 4.35974393937059E-18 723s [a.u.] -> [N] 8.23872205491840E-08 723s [a.u.] -> [K] 3.15774647902944E+05 723s [a.u.] -> [kJ/mol] 2.62549961709828E+03 723s [a.u.] -> [kcal/mol] 6.27509468713739E+02 723s [a.u.] -> [Pa] 2.94210107994716E+13 723s [a.u.] -> [bar] 2.94210107994716E+08 723s [a.u.] -> [atm] 2.90362800883016E+08 723s [a.u.] -> [eV] 2.72113838565563E+01 723s [a.u.] -> [Hz] 6.57968392072181E+15 723s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 723s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 723s 723s 723s CELL| Volume [angstrom^3]: 125000.000000 723s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 723s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 723s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 723s CELL| Angle (b,c), alpha [degree]: 90.000000 723s CELL| Angle (a,c), beta [degree]: 90.000000 723s CELL| Angle (a,b), gamma [degree]: 90.000000 723s CELL| Numerically orthorhombic: YES 723s CELL| Periodicity XYZ 723s 723s CELL_REF| Volume [angstrom^3]: 125000.000000 723s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 723s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 723s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 723s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 723s CELL_REF| Angle (a,c), beta [degree]: 90.000000 723s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 723s CELL_REF| Numerically orthorhombic: YES 723s CELL_REF| Periodicity XYZ 723s EWALD| not used 723s 723s CELL_TOP| Volume [angstrom^3]: 125000.000000 723s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 723s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 723s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 723s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 723s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 723s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 723s CELL_TOP| Numerically orthorhombic: YES 723s CELL_TOP| Periodicity XYZ 723s 723s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 723s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 723s FORCEFIELD| All missing parameters will not contribute to the potential energy! 723s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 723s 723s 723s 723s MOLECULE KIND INFORMATION 723s 723s 723s All atoms are their own molecule, skipping detailed information 723s 723s 723s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Name X Y Z q(eff) Mass 723s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 723s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 723s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 723s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 723s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 723s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 723s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 723s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 723s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 723s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 723s 723s SWARM| ********* Sending out queued command to worker: 1 ********* 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ swarm_message_get: key not found: command * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ swarm/swarm_message.F:934 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[28983,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp.out 723s [a.u.] -> [eV] 2.72113838565563E+01 723s [a.u.] -> [Hz] 6.57968392072181E+15 723s [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 723s [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 723s 723s 723s CELL| Volume [angstrom^3]: 125000.000000 723s CELL| Vector a [angstrom]: 50.000 0.000 0.000 |a| = 50.000000 723s CELL| Vector b [angstrom]: 0.000 50.000 0.000 |b| = 50.000000 723s CELL| Vector c [angstrom]: 0.000 0.000 50.000 |c| = 50.000000 723s CELL| Angle (b,c), alpha [degree]: 90.000000 723s CELL| Angle (a,c), beta [degree]: 90.000000 723s CELL| Angle (a,b), gamma [degree]: 90.000000 723s CELL| Numerically orthorhombic: YES 723s CELL| Periodicity XYZ 723s 723s CELL_REF| Volume [angstrom^3]: 125000.000000 723s CELL_REF| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 723s CELL_REF| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 723s CELL_REF| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 723s CELL_REF| Angle (b,c), alpha [degree]: 90.000000 723s CELL_REF| Angle (a,c), beta [degree]: 90.000000 723s CELL_REF| Angle (a,b), gamma [degree]: 90.000000 723s CELL_REF| Numerically orthorhombic: YES 723s CELL_REF| Periodicity XYZ 723s EWALD| not used 723s 723s CELL_TOP| Volume [angstrom^3]: 125000.000000 723s CELL_TOP| Vector a [angstrom 50.000 0.000 0.000 |a| = 50.000000 723s CELL_TOP| Vector b [angstrom 0.000 50.000 0.000 |b| = 50.000000 723s CELL_TOP| Vector c [angstrom 0.000 0.000 50.000 |c| = 50.000000 723s CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 723s CELL_TOP| Angle (a,c), beta [degree]: 90.000000 723s CELL_TOP| Angle (a,b), gamma [degree]: 90.000000 723s CELL_TOP| Numerically orthorhombic: YES 723s CELL_TOP| Periodicity XYZ 723s 723s FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K GOES! 723s FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers, Opbends and 1-4 723s FORCEFIELD| All missing parameters will not contribute to the potential energy! 723s FORCEFIELD| Activate the print key FF_INFO to have a list of missing parameters 723s 723s 723s 723s MOLECULE KIND INFORMATION 723s 723s 723s All atoms are their own molecule, skipping detailed information 723s 723s 723s MODULE FIST: ATOMIC COORDINATES IN ANGSTROM 723s 723s Atom Kind Name X Y Z q(eff) Mass 723s 1 1 X 0.458990 0.696747 1.496641 0.0000 1.0000 723s 2 1 X 1.781016 0.624174 0.250554 0.0000 1.0000 723s 3 1 X 0.180079 1.436020 0.713310 0.0000 1.0000 723s 4 1 X 0.690753 0.485838 0.428781 0.0000 1.0000 723s 5 1 X 0.484896 -0.360283 1.119993 0.0000 1.0000 723s 6 1 X 1.432771 0.217787 1.231938 0.0000 1.0000 723s 7 1 X 0.570380 1.778745 1.710624 0.0000 1.0000 723s 8 1 X 1.256157 1.287188 0.979645 0.0000 1.0000 723s 9 1 X -0.228654 -0.059597 1.926185 0.0000 1.0000 723s 10 1 X 0.873611 -0.106620 2.142328 0.0000 1.0000 723s 723s SWARM| *************** 1 Master / Worker Communication *************** 723s GLBOPT| MD temperature [K] 97.017 723s GLBOPT| Starting MD at trajectory frame 1 723s GLBOPT| Stopping MD because of MD_BUMPS_MAX. 723s GLBOPT| md ended after 105 steps. 723s GLBOPT| Ran fix_fragmentation times: 1 723s GLBOPT| Starting local optimisation at trajectory frame 106 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 5 cp_fm_diag_elpa_base 723s 4 cp_fm_diag_elpa 723s 3 geoopt_bfgs 723s 2 cp_geo_opt 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[26790,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-linearscaling/w3-filter.inp.out 723s MD_PAR| Molecular dynamics protocol (MD input parameters) 723s MD_PAR| Ensemble type NVE 723s MD_PAR| Number of time steps 2 723s MD_PAR| Time step [fs] 0.500000 723s MD_PAR| Temperature [K] 300.000000 723s MD_PAR| Temperature tolerance [K] 0.000000 723s MD_PAR| Print MD information every 1 step(s) 723s MD_PAR| File type Print frequency [steps] File names 723s MD_PAR| Coordinates 1 w3-filter-pos-1.xyz 723s MD_PAR| Velocities 1 w3-filter-vel-1.xyz 723s MD_PAR| Energies 1 w3-filter-1.ener 723s MD_PAR| Dump 20 w3-filter-1.restart 723s 723s ROT| Rotational analysis information 723s ROT| Principal axes and moments of inertia [a.u.] 723s ROT| 1 2 3 723s ROT| Eigenvalues 3.51162965758E+04 2.20151382199E+06 2.21180274717E+06 723s ROT| x 1.000000000000 -0.000000000000 0.000000000000 723s ROT| y 0.000000000000 1.000000000000 0.000000000000 723s ROT| z 0.000000000000 0.000000000000 1.000000000000 723s ROT| Number of rotovibrational vectors 6 723s 723s DOF| Calculation of degrees of freedom 723s DOF| Number of atoms 9 723s DOF| Number of intramolecular constraints 0 723s DOF| Number of intermolecular constraints 0 723s DOF| Invariants (translations + rotations) 3 723s DOF| Degrees of freedom 24 723s 723s DOF| Restraints information 723s DOF| Number of intramolecular restraints 0 723s DOF| Number of intermolecular restraints 0 723s 723s MD_VEL| Velocities initialization 723s MD_VEL| Initial temperature [K] 300.000000 723s MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 723s 723s Number of electrons: 24 723s Number of occupied orbitals: 12 723s Number of molecular orbitals: 12 723s 723s Number of orbital functions: 69 723s Number of independent orbital functions: 69 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s ----------------------------------- OT --------------------------------------- 723s Minimizer : DIIS : direct inversion 723s in the iterative subspace 723s using 7 DIIS vectors 723s safer DIIS on 723s Preconditioner : FULL_ALL : diagonalization, state selective 723s Precond_solver : DEFAULT 723s stepsize : 0.15000000 energy_gap : 0.08000000 723s ortho_irac : CHOL irac_degree : 4 723s max_irac : 50 eps_irac : 0.10000E-09 723s eps_irac_switch: 0.10000E-01 eps_irac_quick_exit: 0.100E-04 723s on_the_fly_loc : F 723s ----------------------------------- OT --------------------------------------- 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 11 cp_fm_diag_elpa_base 723s 10 cp_fm_diag_elpa 723s 9 make_full_all 723s 8 make_preconditioner 723s 7 prepare_preconditioner 723s 6 init_scf_loop 723s 5 scf_env_do_scf 723s 4 qs_energies 723s 3 qs_forces 723s 2 qs_mol_dyn_low 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[34476,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QMMM/QS/regtest-lrigpw/C11H24-qmmm-gauss-0-lrigpw.inp.out 723s ******************************************************************************* 723s 1 0.00000 -0.303677192980 723s 723s Energy components [Hartree] Total Energy :: -0.303677192980 723s Band Energy :: -0.122512877785 723s Kinetic Energy :: 1.009243604796 723s Potential Energy :: -1.312920797776 723s Virial (-V/T) :: 1.300895830835 723s Core Energy :: -0.399775863818 723s XC Energy :: -0.355111242836 723s Coulomb Energy :: 0.451209913674 723s Total Pseudopotential Energy :: -1.417411103706 723s Local Pseudopotential Energy :: -1.417411103706 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.083916350930 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.122513 -3.333745 723s 723s 723s Total Electron Density at R=0: 0.627062 723s 723s Guess for atomic kind: H_LINK 723s 723s Electronic structure 723s Total number of core electrons 0.00 723s Total number of valence electrons 1.00 723s Total number of electrons 1.00 723s Multiplicity not specified 723s S 1.00 723s 723s 723s ******************************************************************************* 723s Iteration Convergence Energy [au] 723s ******************************************************************************* 723s 1 0.00000 -0.303677192980 723s 723s Energy components [Hartree] Total Energy :: -0.303677192980 723s Band Energy :: -0.122512877785 723s Kinetic Energy :: 1.009243604796 723s Potential Energy :: -1.312920797776 723s Virial (-V/T) :: 1.300895830835 723s Core Energy :: -0.399775863818 723s XC Energy :: -0.355111242836 723s Coulomb Energy :: 0.451209913674 723s Total Pseudopotential Energy :: -1.417411103706 723s Local Pseudopotential Energy :: -1.417411103706 723s Nonlocal Pseudopotential Energy :: 0.000000000000 723s Confinement :: 0.083916350930 723s 723s Orbital energies State L Occupation Energy[a.u.] Energy[eV] 723s 723s 1 0 1.000 -0.122513 -3.333745 723s 723s 723s Total Electron Density at R=0: 0.627062 723s Re-scaling the density matrix to get the right number of electrons 723s # Electrons Trace(P) Scaling factor 723s 26 26.000 1.000 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s Adding QM/MM electrostatic potential to the Kohn-Sham potential. 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[5564,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/QS/regtest-elpa/H2O-6.inp.out 723s ******************************************************************************* 723s ** ** 723s ** ##### ## ## ** 723s ** ## ## ## ## ## ** 723s ** ## ## ## ###### ** 723s ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** 723s ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** 723s ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** 723s ** ## ### ## ## ## ## ## ## ## ## ## ## ** 723s ** ####### ##### ## ##### ## ## #### ## ##### ## ** 723s ** ## ## ** 723s ** ** 723s ** ... make the atoms dance ** 723s ** ** 723s ** Copyright (C) by CP2K developers group (2000-2025) ** 723s ** J. Chem. Phys. 152, 194103 (2020) ** 723s ** ** 723s ******************************************************************************* 723s 723s 723s TOTAL NUMBERS AND MAXIMUM NUMBERS 723s 723s Total number of - Atomic kinds: 2 723s - Atoms: 3 723s - Shell sets: 6 723s - Shells: 11 723s - Primitive Cartesian functions: 15 723s - Cartesian basis functions: 24 723s - Spherical basis functions: 23 723s 723s Maximum angular momentum of- Orbital basis functions: 2 723s - Local part of the GTH pseudopotential: 2 723s - Non-local part of the GTH pseudopotential: 0 723s 723s 723s SCF PARAMETERS Density guess: ATOMIC 723s -------------------------------------------------------- 723s max_scf: 50 723s max_scf_history: 0 723s max_diis: 4 723s -------------------------------------------------------- 723s eps_scf: 1.00E-04 723s eps_scf_history: 0.00E+00 723s eps_diis: 1.00E-01 723s eps_eigval: 1.00E-05 723s -------------------------------------------------------- 723s level_shift [a.u.]: 0.000000 723s added MOs 1 0 723s -------------------------------------------------------- 723s Mixing method: DIRECT_P_MIXING 723s -------------------------------------------------------- 723s No outer SCF 723s 723s Number of electrons: 8 723s Number of occupied orbitals: 4 723s Number of molecular orbitals: 5 723s 723s Number of orbital functions: 23 723s Number of independent orbital functions: 23 723s 723s Extrapolation method: initial_guess 723s 723s 723s SCF WAVEFUNCTION OPTIMIZATION 723s 723s Step Update method Time Convergence Total energy Change 723s ------------------------------------------------------------------------------ 723s 723s ******************************************************************************* 723s * ___ * 723s * / \ * 723s * [ABORT] * 723s * \___/ CPASSERT failed * 723s * | * 723s * O/| * 723s * /| | * 723s * / \ fm/cp_fm_elpa.F:477 * 723s ******************************************************************************* 723s 723s 723s ===== Routine Calling Stack ===== 723s 723s 9 cp_fm_diag_elpa_base 723s 8 cp_fm_diag_elpa 723s 7 eigensolver 723s 6 qs_scf_new_mos 723s 5 scf_env_do_scf_inner_loop 723s 4 scf_env_do_scf 723s 3 qs_energies 723s 2 qs_forces 723s 1 CP2K 723s -------------------------------------------------------------------------- 723s MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 723s Proc: [[64272,0],0] 723s Errorcode: 1 723s 723s NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. 723s You may or may not see output from other processes, depending on 723s exactly when Open MPI kills them. 723s -------------------------------------------------------------------------- 723s EXIT CODE: 1 MEANING: RUNTIME FAIL 723s xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 723s -------------------------------------------------------------------------- 723s regtesting location summary file: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/summary.txt 723s regtesting location error_summary file: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/error_summary 723s regtesting location memory_summary file: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39/memory_summary 723s regtesting location output dir: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//TEST-Linux-x86_64-gfortran-psmp-2026-02-07_17-52-39 723s regtesting location last dir: /tmp/autopkgtest.fjboJG/build.sfT/src/tools/regtesting/../..//LAST-Linux-x86_64-gfortran-psmp 723s 723s --------------------------------- Timings -------------------------------- 723s 723s --------------------------------- Summary -------------------------------- 723s Number of FAILED tests 144 723s Number of WRONG tests 0 723s Number of CORRECT tests 260 723s Total number of tests 404 723s GREPME 144 0 260 0 404 X 723s 723s Summary: correct: 260 / 404; failed: 144; 9min 723s Status: FAILED 723s 723s -------------------------------------------------------------------------- 723s Regtest took 527.00 seconds. 723s -------------------------------------------------------------------------- 723s Sat Feb 7 18:01:25 UTC 2026 723s *************************** testing ended ******************************** 723s autopkgtest [18:01:26]: test testsuite.sh: -----------------------] 723s testsuite.sh FAIL non-zero exit status 144 723s autopkgtest [18:01:26]: test testsuite.sh: - - - - - - - - - - results - - - - - - - - - - 724s autopkgtest [18:01:27]: @@@@@@@@@@@@@@@@@@@@ summary 724s testsuite.sh FAIL non-zero exit status 144