Pipeline Status: success GitLab UI: https://cicd-ext-mw.cscs.ch/ci/pipeline/results/3295760759903020/68245033/2920006192?iid=3763&type=gitlab ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ BUILD DEPS EIGER ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 17.9.0 (c4cbe9dd) on gitlab-runner-container-builder-prod-674b8d95f5-9kcpf t2_pDD7oj, system ID: s_8d95f5m9kcpf feature flags: FF_TIMESTAMPS:true section_start:1791331406:prepare_executor Preparing the "kubernetes" executor "NodeSelector" "kubernetes.io/arch" overwritten with "amd64" "CPURequest" overwritten with "64" "MemoryRequest" overwritten with "256Gi" "CPULimit" overwritten with "64" "MemoryLimit" overwritten with "256Gi" Using Kubernetes namespace: ci-ext Using Kubernetes executor with image jfrog.svc.cscs.ch/dockerhub/finkandreas/cicd-ext-k8s-container-image-builder:podman-5.5.1 ... Using attach strategy to execute scripts... section_end:1791331406:prepare_executor section_start:1791331406:prepare_script Preparing environment Using FF_USE_POD_ACTIVE_DEADLINE_SECONDS, the Pod activeDeadlineSeconds will be set to the job timeout: 6h0m0s... Waiting for pod ci-ext/runner-t2pdd7oj-project-68245033-concurrent-0-bfdghk2j to be running, status is Pending Running on runner-t2pdd7oj-project-68245033-concurrent-0-bfdghk2j via gitlab-runner-container-builder-prod-674b8d95f5-9kcpf... section_end:1791331410:prepare_script section_start:1791331410:get_sources Getting source from Git repository Executing on 148.187.0.212 Fetching changes with git depth set to 20... Initialized empty Git repository in /builds/cscs-ci/ci-testing/webhook-ci/mirrors/3546923033037693/3295760759903020/.git/ Created fresh repository. Checking out 62fc84e5 as detached HEAD (ref is master)... Skipping Git submodules setup section_end:1791331420:get_sources section_start:1791331420:step_script Executing "step_script" stage of the job script $ DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16) $ export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG} $ echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env DEPS_IMAGE_NAME=jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger:spack_psmp_4814891b4c9414be $ build_new_container Login Succeeded! Checking write permission for jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger:spack_psmp_4814891b4c9414be Setting build argument NUM_PROCS=64 STEP 1/15: FROM ubuntu:26.04 AS build_deps Resolved "ubuntu" as an alias (/etc/containers/registries.conf.d/000-shortnames.conf) Trying to pull docker.io/library/ubuntu:26.04... Getting image source signatures Copying blob sha256:06ad70e463aa4a17833d00d6d5d346c895ebb66fee637eefd67024dc6cdc2f1c Copying blob sha256:4e07a0f12b2c009f98326fa391e869bd52fc63728c482400af6cb752bc16744b Copying config sha256:6e92c4fd8dfdf7276d56743a65002a91c9eb35dbe7af327e6c85bd204b646156 Writing manifest to image destination STEP 2/15: RUN apt-get update -qq && apt-get install -qq --no-install-recommends bzip2 ca-certificates cmake g++ gcc gfortran git gnupg libssh-dev libssl-dev libtool libtool-bin lsb-release make patch pkgconf python3 python3-dev python3-pip python3-venv unzip wget xxd xz-utils zstd && rm -rf /var/lib/apt/lists/* debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8, line 154.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (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 ... 7789 files and directories currently installed.) Preparing to unpack .../libexpat1_2.7.4-1ubuntu0.2_amd64.deb ... Unpacking libexpat1:amd64 (2.7.4-1ubuntu0.2) ... Preparing to unpack .../openssl-provider-legacy_3.5.5-1ubuntu3.7_amd64.deb ... Unpacking openssl-provider-legacy (3.5.5-1ubuntu3.7) over (3.5.5-1ubuntu3.5) ... 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Setting up libexpat1:amd64 (2.7.4-1ubuntu0.2) ... Setting up python3.14-minimal (3.14.4-1ubuntu0.2) ... Selecting previously unselected package python3-minimal. (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 ... 8143 files and directories currently installed.) Preparing to unpack .../00-python3-minimal_3.14.3-0ubuntu2_amd64.deb ... Unpacking python3-minimal (3.14.3-0ubuntu2) ... Selecting previously unselected package media-types. 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Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.3-4) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../07-libsqlite3-0_3.46.1-9ubuntu0.3_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.46.1-9ubuntu0.3) ... Selecting previously unselected package libpython3.14-stdlib:amd64. Preparing to unpack .../08-libpython3.14-stdlib_3.14.4-1ubuntu0.2_amd64.deb ... Unpacking libpython3.14-stdlib:amd64 (3.14.4-1ubuntu0.2) ... Selecting previously unselected package python3.14. Preparing to unpack .../09-python3.14_3.14.4-1ubuntu0.2_amd64.deb ... Unpacking python3.14 (3.14.4-1ubuntu0.2) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../10-libpython3-stdlib_3.14.3-0ubuntu2_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.14.3-0ubuntu2) ... Setting up python3-minimal (3.14.3-0ubuntu2) ... Selecting previously unselected package python3. (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 ... 9174 files and directories currently installed.) Preparing to unpack .../python3_3.14.3-0ubuntu2_amd64.deb ... Unpacking python3 (3.14.3-0ubuntu2) ... Selecting previously unselected package adduser. Preparing to unpack .../adduser_3.153ubuntu1_all.deb ... Unpacking adduser (3.153ubuntu1) ... Setting up adduser (3.153ubuntu1) ... Selecting previously unselected package openssl. (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 ... 9279 files and directories currently installed.) Preparing to unpack .../000-openssl_3.5.5-1ubuntu3.7_amd64.deb ... Unpacking openssl (3.5.5-1ubuntu3.7) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../001-ca-certificates_20260601~26.04.1_all.deb ... Unpacking ca-certificates (20260601~26.04.1) ... Selecting previously unselected package libatomic1:amd64. 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Setting up libkeyutils1:amd64 (1.6.3-6ubuntu3) ... Setting up libgdbm6t64:amd64 (1.26-1build1) ... Setting up libgdbm-compat4t64:amd64 (1.26-1build1) ... Setting up libmagic-mgc (1:5.46-5build2) ... Setting up libxml2-16:amd64 (2.15.2+dfsg-0.1ubuntu0.2) ... Setting up unzip (6.0-29ubuntu1) ... Setting up libbrotli1:amd64 (1.2.0-3build1) ... Setting up libsqlite3-0:amd64 (3.46.1-9ubuntu0.3) ... Setting up libpkgconf7:amd64 (2.5.1-4) ... Setting up libuv1t64:amd64 (1.51.0-2ubuntu1) ... Setting up libmagic1t64:amd64 (1:5.46-5build2) ... Setting up binutils-common:amd64 (2.46-3ubuntu2) ... Setting up libnghttp2-14:amd64 (1.68.0-2ubuntu0.2) ... Setting up libsframe3:amd64 (2.46-3ubuntu2) ... Setting up linux-libc-dev:amd64 (7.0.0-38.38) ... Setting up libctf-nobfd0:amd64 (2.46-3ubuntu2) ... Setting up m4 (1.4.21-1) ... Setting up file (1:5.46-5build2) ... Setting up libgomp1:amd64 (16-20260322-1ubuntu1) ... Setting up bzip2 (1.0.8-6ubuntu0.1) ... Setting up libldap-common (2.6.10+dfsg-1ubuntu5) ... Setting up xxd (2:9.1.2141-1ubuntu4.9) ... Setting up libjansson4:amd64 (2.14-2build4) ... Setting up libkrb5support0:amd64 (1.22.1-2ubuntu4.1) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-9ubuntu3) ... Setting up tzdata (2026c-0ubuntu0.26.04.1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Current default time zone: 'Etc/UTC' Local time is now: Wed Oct 7 00:04:10 UTC 2026. Universal Time is now: Wed Oct 7 00:04:10 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libnettle8t64:amd64 (3.10.2-1) ... Setting up autotools-dev (20240727.1build1) ... Setting up rpcsvc-proto (1.4.3-1build1) ... Setting up make (4.4.1-3) ... Setting up libmpfr6:amd64 (4.2.2-3) ... Setting up libjsoncpp26:amd64 (1.9.6-5) ... Setting up xz-utils (5.8.3-1) ... update-alternatives: using /usr/bin/xz to provide /usr/bin/lzma (lzma) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/lzma.1.gz because associated file /usr/share/man/man1/xz.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/unlzma.1.gz because associated file /usr/share/man/man1/unxz.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcat.1.gz because associated file /usr/share/man/man1/xzcat.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzmore.1.gz because associated file /usr/share/man/man1/xzmore.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzless.1.gz because associated file /usr/share/man/man1/xzless.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzdiff.1.gz because associated file /usr/share/man/man1/xzdiff.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcmp.1.gz because associated file /usr/share/man/man1/xzcmp.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzgrep.1.gz because associated file /usr/share/man/man1/xzgrep.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzegrep.1.gz because associated file /usr/share/man/man1/xzegrep.1.gz (of link group lzma) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzfgrep.1.gz because associated file /usr/share/man/man1/xzfgrep.1.gz (of link group lzma) does not exist Setting up libquadmath0:amd64 (16-20260322-1ubuntu1) ... Setting up libunistring5:amd64 (1.3-2build1) ... Setting up libssl-dev:amd64 (3.5.5-1ubuntu3.7) ... Setting up libmpc3:amd64 (1.3.1-3) ... Setting up libatomic1:amd64 (16-20260322-1ubuntu1) ... Setting up patch (2.8-2build1) ... Setting up pkgconf-bin (2.5.1-4) ... Setting up libk5crypto3:amd64 (1.22.1-2ubuntu4.1) ... Setting up libjs-sphinxdoc (8.2.3-12) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-9ubuntu3) ... Setting up libgfortran5:amd64 (16-20260322-1ubuntu1) ... Setting up libubsan1:amd64 (16-20260322-1ubuntu1) ... Setting up libffi8:amd64 (3.5.2-4) ... Setting up libhogweed6t64:amd64 (3.10.2-1) ... Setting up perl-modules-5.40 (5.40.1-7ubuntu0.3) ... Setting up libhwasan0:amd64 (16-20260322-1ubuntu1) ... Setting up libasan8:amd64 (16-20260322-1ubuntu1) ... Setting up libassuan9:amd64 (3.0.2-2build1) ... Setting up libtasn1-6:amd64 (4.21.0-2) ... Setting up git-man (1:2.53.0-1ubuntu1) ... Setting up netbase (6.5build1) ... Setting up cmake-data (4.2.3-2ubuntu2) ... Setting up librhash1:amd64 (1.4.6-1.1) ... Setting up libkrb5-3:amd64 (1.22.1-2ubuntu4.1) ... Setting up libssh2-1t64:amd64 (1.11.1-1ubuntu0.26.04.4) ... Setting up libtsan2:amd64 (16-20260322-1ubuntu1) ... Setting up libbinutils:amd64 (2.46-3ubuntu2) ... Setting up lsb-release (12.1-2build1) ... Setting up libisl23:amd64 (0.27-1build1) ... Setting up libc-dev-bin (2.43-2ubuntu2.4) ... Setting up gcc-15-base:amd64 (15.2.0-16ubuntu1) ... Setting up openssl (3.5.5-1ubuntu3.7) ... Setting up libarchive13t64:amd64 (3.8.5-1ubuntu2.2) ... Setting up readline-common (8.3-4) ... Setting up zstd (1.5.7+dfsg-3) ... Setting up libcc1-0:amd64 (16-20260322-1ubuntu1) ... Setting up libldap2:amd64 (2.6.10+dfsg-1ubuntu5) ... Setting up liblsan0:amd64 (16-20260322-1ubuntu1) ... Setting up libitm1:amd64 (16-20260322-1ubuntu1) ... Setting up libctf0:amd64 (2.46-3ubuntu2) ... Setting up pinentry-curses (1.3.2-3ubuntu1) ... Setting up libgcc-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up libidn2-0:amd64 (2.3.8-4build1) ... Setting up cpp-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libgfortran-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up pkgconf:amd64 (2.5.1-4) ... Setting up libperl5.40:amd64 (5.40.1-7ubuntu0.3) ... Setting up ca-certificates (20260601~26.04.1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Updating certificates in /etc/ssl/certs... 121 added, 0 removed; done. Setting up perl (5.40.1-7ubuntu0.3) ... Setting up libgprofng0:amd64 (2.46-3ubuntu2) ... Setting up libp11-kit0:amd64 (0.26.2-2) ... Setting up libgssapi-krb5-2:amd64 (1.22.1-2ubuntu4.1) ... Setting up libssh-4:amd64 (0.11.3-1ubuntu2.1) ... Setting up autoconf (2.72-3.1ubuntu2) ... Setting up libreadline8t64:amd64 (8.3-4) ... Setting up cpp-15 (15.2.0-16ubuntu1) ... Setting up gpgconf (2.4.8-4ubuntu3.1) ... Setting up libc6-dev:amd64 (2.43-2ubuntu2.4) ... Setting up gpg (2.4.8-4ubuntu3.1) ... Setting up binutils-x86-64-linux-gnu (2.46-3ubuntu2) ... Setting up cpp-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libgnutls30t64:amd64 (3.8.12-2ubuntu1.1) ... Setting up automake (1:1.18.1-3build1) ... update-alternatives: using /usr/bin/automake-1.18 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.18.1.gz (of link group automake) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.18.1.gz (of link group automake) does not exist Setting up gpg-agent (2.4.8-4ubuntu3.1) ... Setting up python3-pip-whl (25.1.1+dfsg-1ubuntu2) ... Setting up libpython3.14-stdlib:amd64 (3.14.4-1ubuntu0.2) ... Setting up gpgsm (2.4.8-4ubuntu3.1) ... Setting up libpsl5t64:amd64 (0.21.2-1.1build2) ... Setting up binutils (2.46-3ubuntu2) ... Setting up liberror-perl (0.17030-1) ... Setting up gcc-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up dirmngr (2.4.8-4ubuntu3.1) ... Setting up gcc-15 (15.2.0-16ubuntu1) ... Setting up libstdc++-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up libexpat1-dev:amd64 (2.7.4-1ubuntu0.2) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-3) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu3.1) ... Setting up cpp (4:15.2.0-5ubuntu1) ... Setting up gnupg (2.4.8-4ubuntu3.1) ... Setting up libpython3.14:amd64 (3.14.4-1ubuntu0.2) ... Setting up libpython3.14-dev:amd64 (3.14.4-1ubuntu0.2) ... Setting up python3.14 (3.14.4-1ubuntu0.2) ... Setting up libpython3-stdlib:amd64 (3.14.3-0ubuntu2) ... Setting up gfortran-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up g++-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libpython3-dev:amd64 (3.14.3-0ubuntu2) ... Setting up wget (1.25.0-2ubuntu4.4) ... Setting up gcc-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libcurl4t64:amd64 (8.18.0-1ubuntu2.7) ... Setting up python3.14-dev (3.14.4-1ubuntu0.2) ... Setting up libtool (2.5.4-9) ... Setting up libcurl3t64-gnutls:amd64 (8.18.0-1ubuntu2.7) ... Setting up python3 (3.14.3-0ubuntu2) ... running python rtupdate hooks for python3.14... running python post-rtupdate hooks for python3.14... Setting up gfortran-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up gcc (4:15.2.0-5ubuntu1) ... Setting up python3.14-venv (3.14.4-1ubuntu0.2) ... Setting up libssh-dev:amd64 (0.11.3-1ubuntu2.1) ... Setting up python3-packaging (26.0-1) ... Setting up python3-venv (3.14.3-0ubuntu2) ... Setting up python3-dev (3.14.3-0ubuntu2) ... Setting up git (1:2.53.0-1ubuntu1) ... Setting up g++-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up cmake (4.2.3-2ubuntu2) ... Setting up g++-15 (15.2.0-16ubuntu1) ... Setting up gfortran-15 (15.2.0-16ubuntu1) ... Setting up libtool-bin (2.5.4-9) ... Setting up python3-wheel (0.46.3-2) ... Setting up gfortran (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) does not exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) does not exist Setting up python3-pip (25.1.1+dfsg-1ubuntu2) ... Setting up g++ (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) does not exist Processing triggers for libc-bin (2.43-2ubuntu2.4) ... Processing triggers for ca-certificates (20260601~26.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. --> e6fe4ba46813 STEP 3/15: ENV CUDA_HOME=/usr/local/cuda --> 2d6e35e923a6 STEP 4/15: ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}" --> 89035defe0a5 STEP 5/15: ARG NUM_PROCS --> 49102580a944 STEP 6/15: ENV NUM_PROCS=${NUM_PROCS:-32} --> a333248c67ac STEP 7/15: ARG CP2K_VERSION --> 2e1a50eeb138 STEP 8/15: ENV CP2K_VERSION=${CP2K_VERSION:-psmp} --> 89ef0d0b76fd STEP 9/15: ARG FEATURE_FLAGS --> bc2b587d8d60 STEP 10/15: ENV FEATURE_FLAGS=${FEATURE_FLAGS:-} --> 881f1d73756d STEP 11/15: WORKDIR /opt/cp2k --> d35c4df4b3c2 STEP 12/15: COPY ./make_cp2k.sh . --> d357cb8e266c STEP 13/15: COPY ./tools/docker ./tools/docker --> 129717a82f22 STEP 14/15: COPY ./tools/spack ./tools/spack --> 490b47146d7f STEP 15/15: RUN ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -uc no -ue -j${NUM_PROCS} ${FEATURE_FLAGS} make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 26.04.1 LTS" NAME="Ubuntu" VERSION_ID="26.04" VERSION="26.04.1 LTS (Resolute Raccoon)" VERSION_CODENAME=resolute ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=resolute LOGO=ubuntu-logo INFO: Using bash version 5.3.9(1)-release INFO: Found Python 3.14.4 INFO: DLA-Future does not work with MPICH yet and is disabled BUILD_DEPS = always BUILD_DEPS_ONLY = yes BUILD_PATH = /opt/cp2k BUILD_SHARED_LIBS = ON CHECK_CONVENTIONS = no CMAKE_PRESET = native-gnu-x86_64 CP2K_BUILD_TYPE = Release CP2K_REVISION = unknown CP2K_VERSION = psmp CRAY = yes DEPS_BUILD_TYPE = Release GCC_VERSION = auto GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 4 (packages are built by spack concurrently) NUM_PROCS = 64 (processes) Physical cores = 128 (host view) REBUILD_CP2K = no RUN_BENCHMARK = no RUN_TEST = no TEST_ASE = no TEST_COVERAGE = no TEST_GROMACS = no USE_CACHE = no USE_EXTERNALS = yes USE_OPENCL = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = /usr/local/cuda/lib64: PATH = /usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_DLAF=OFF total used free shared buff/cache available Mem: 502Gi 91Gi 411Gi 74Gi 79Gi 411Gi Swap: 0B 0B 0B real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 2059002 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 1048576 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) unlimited virtual memory (kbytes, -v) unlimited file locks (-x) unlimited INFO: Creating local Spack build directory /opt/cp2k/spack Installing Spack 1.2.2 INFO: A spack cache is NOT used LibGint requires CUDA support which is not enabled The CMAKE_FEATURE_FLAGS have been updated to disable LibGint Searching for GCC compilers gcc@15.2.0 The newest GCC compiler version found by spack is 15.2.0 Spack will automatically select the GCC version which is not necessarily the newest one found INFO: PEXSI has been disabled because CUDA or GCC 15 is used # Spack environment file for an MPI parallel CP2K binary with all available dependencies # Edit this file with care because it is automatically changed by the make_cp2k.sh script spack: concretizer: unify: true config: connect_timeout: 240 install_tree: padded_length: 128 root: /opt/cp2k/spack/spack/opt/spack modules: prefix_inspections: bin: - PATH lib: - LD_LIBRARY_PATH lib64: - LD_LIBRARY_PATH packages: all: buildable: true prefer: - "~cuda" - "+fortran" - "+mpi" - "+mpi_f08" - "~opencl" - "+openmp" - "+pic" - "~rocm" - "~tests" - "build_system=cmake" - "build_type=Release" cuda: buildable: false externals: - spec: cuda@12.9 prefix: /usr/local/cuda # Build tools mpi: require: - mpich mpich: require: - "+xpmem" - "netmod=ofi" xpmem: require: - "xpmem@master ~kernel-module" # ScaLAPACK, LAPACK, BLAS blas: require: - openblas lapack: require: - openblas libxs: require: - "+fortran" openblas: require: - "threads=openmp" - "build_system=makefile" scalapack: require: - netlib-scalapack # Libraries needed by CP2K adios2: require: - "~bzip2" cosma: require: - "~cuda ~gpu_direct" - "+scalapack" dbcsr: require: - "~examples" - "+openmp" - "smm=libxs" deepmdkit: require: - "+pytorch" dla-future: require: - "+scalapack" elpa: require: - "+openmp" fftw: require: - "+openmp" gauxc: require: - "+c" - "~cutlass" - "+fortran" - "+openmp" - "+skala skala_version=1.1" hdf5: require: - "+fortran" libfabric: require: - "~cuda" # - "fabrics=efa,ucx" libint: require: - "+fortran" libxc: require: - "~cuda" - "+kxc" mctc-lib: require: - "~openmp" openpmd-api: require: - "+adios2" pexsi: require: - "+fortran" py-torch: require: - "~distributed" - "~fbgemm" - "~kineto" - "~mkldnn" - "~rocm" - "~valgrind" - "~xnnpack" sirius: require: - "~apps" - "+dftd3" - "~dlaf" - "+elpa" - "+fortran" - "~memory_pool" - "+pugixml" - "+scalapack" - "+vdwxc" spla: require: - "+fortran" trexio: require: - "+hdf5" # Libfabric's UCX provider is not compatible with UCX 1.22 yet. ucx: require: - "@1.21.0" # Yasm's CMake recipe has many target-related issues. yasm: require: - "build_system=autotools" repos: builtin: commit: 13bb171032cedfbc9739b1f23772e0f197df308a # 2026-09-30 specs: # Build tools - "cmake@3.27:" - "gcc@10:" - "gmake@4.2:" - "mpich@5.0.2" - "ninja@1.13" # - "openmpi@5.0.10" - "python@3.11:" # CP2K - "adios2@2.12.1" - "cosma@2.8.4" # - "cusolvermp@0.7.2.888" - "dbcsr@2.10.0" - "deepmdkit@3.1.3" # - "dftd4@4.2.0" # - "dla-future@0.10.0" # - "dla-future-fortran@0.5.0" - "elpa@2026.02.002" - "fftw@3.3.11" - "gauxc@dev20260717" - "greenx@2.2" - "hdf5@2.2.0" - "libfabric@1.22.0" - "libfci@0.1.0" # - "libgint@release_v1" - "libint@2.13.1-cp2k-lmax-5" - "libsmeagol@1.2" - "libvdwxc@0.5.0" - "libvori@220621" - "libxc@7.1.2" - "libxs@1.0.0" - "libxsmm@2.1.0" # - "libxstream@1.0.0" - "mimic-mcl@3.0.0" - "netlib-scalapack@2.2.3" - "openblas@0.3.34" - "openpmd-api@0.17.1" - "pace@2025.12.4.1" # - "pexsi@2.0.0" - "plumed@2.10.1" - "py-torch@2.13.0" - "sirius@7.11.1" - "spfft@1.1.1" - "spglib@2.7.0" - "spla@1.6.1" - "tblite@0.7.0" - "trexio@2.6.1" view: default: root: /opt/cp2k/spack/spack/opt/spack/view exclude: - curl - gcc-runtime - readline The Spack environment "cp2k_env" does NOT exist The Spack environment "cp2k_env" has been created The Spack environment "cp2k_env" has been activated ==> builtin: Updated successfully. ==> Added repo to config with name 'cp2k_dev'. [+] cp2k_dev v2.2 /opt/cp2k/tools/spack/spack_repo/cp2k_dev [+] builtin v2.2 /opt/cp2k/spack/cache/package_repos/fncqgg4/repos/spack_repo/builtin ==> The following specs have been detected on this system and added to /opt/cp2k/spack/spack/var/spack/environments/cp2k_env/spack.yaml -- no arch / no compilers --------------------------------------- autoconf@2.72 automake@1.18.1 cmake@4.2.3 diffutils@3.12 findutils@4.10.0 git@2.53.0 gmake@4.4.1 libtool@2.5.4 m4@1.4.21 openssl@3.5.5 perl@5.40.1 pkgconf@2.5.1 python@3.14.4 sed@4.9 tar@1.35 zlib@1.3.1 ==> Installing "clingo-bootstrap@=spack~apps~docs+ipo+optimized+python+static_libstdcpp build_system=cmake build_type=Release commit=2a025667090d71b2c9dce60fe924feb6bde8f667 generator=make patches:=bebb819,ec99431 platform=linux os=centos7 target=x86_64" from a buildcache ==> Concretized 37 specs: - 6n6zwrf adios2@2.12.1~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces~encryption+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+sz3+xrootd+zfp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - megpawa ^c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c=gcc@15.2.0 - yxknoep ^lizard@2.1 build_system=makefile platform=linux os=ubuntu26.04 target=zen2 %c=gcc@15.2.0 - 3imjlp4 ^lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - qnjb64n ^snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - 3quy6gj ^zstd@1.5.7~ipo~programs build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - vnmbolm ^compiler-wrapper@1.1.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - pcviaxd ^gcc-runtime@15.2.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 [e] ublhg65 ^glibc@2.43 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - w6nccj4 ^libcatalyst@2.1.0+fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - 67a2ozj ^conduit@0.9.8~adios+blt_find_mpi~caliper~doc~doxygen+examples+fortran~hdf5~ipo+mpi+parmetis~python+shared~silo+test+utilities~zfp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - zfkctfg ^blt@0.7.2 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - kqaifad ^metis@5.1.0~gdb~gkrand~int64~ipo~no_warning~petsc_patches~real64+shared build_system=cmake build_type=Release generator=make patches:=4991da9,93a7903,b1225da platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - 723zvps ^parmetis@4.0.3~gdb~int64~ipo~petsc_patches+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - 2rferkp ^libffi@3.5.2 build_system=autotools platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - n5vfgf3 ^libpng@1.6.58~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - ssd2hfl ^mgard@1.6.0~cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release generator=make patches:=1c64ad2 platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - q56cv6y ^libarchive@3.8.5+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - sfcqklt ^libiconv@1.18 build_system=autotools libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c=gcc@15.2.0 - bod2qxl ^lzo@2.10 build_system=autotools libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c=gcc@15.2.0 - ezlw5lh ^protobuf@36.1~ipo+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - sh7vsed ^abseil-cpp@20260107.1~ipo+shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=ubuntu26.04 target=zen2 %cxx=gcc@15.2.0 [e] vsb26xx ^sed@4.9 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - dr5iw6q ^nlohmann-json@3.12.0~ipo+multiple_headers build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 [e] 7uentay ^pkgconf@2.5.1 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - 4g4icc6 ^pugixml@1.15~ipo+pic+shared build_system=cmake build_type=Release 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build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - 4quma3w ^fmt@12.2.0~ipo+pic~shared build_system=cmake build_type=Release cxxstd=11 generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@15.2.0 - mlgi5hv ^simple-dftd3@1.4.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make patches:=7c6b49d platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@15.2.0 - 4asa4mp spfft@1.1.1~cuda+fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - sih6pjv spglib@2.7.0+fortran~ipo+openmp+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - teln7lr spla@1.6.1~cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@15.2.0 - nmr5d5c tblite@0.7.0~hdf5~ipo+openmp+shared~trexio build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@15.2.0 - 43oxuoj ^dftd4@4.2.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make patches:=0ff73bc platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@15.2.0 - 3wtypmw ^multicharge@0.5.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@15.2.0 - li67ktg ^mctc-lib@0.5.2~ipo~json~openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %fortran=gcc@15.2.0 - 5d6sgt3 ^mstore@0.3.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@15.2.0 - sxxiimb ^toml-f@0.5.2~ipo+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %fortran=gcc@15.2.0 - vbbrtzi trexio@2.6.1+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@15.2.0 [e] fmmoc76 m4@1.4.21 /usr (0s) [e] air2jv2 libtool@2.5.4 /usr (0s) [e] ublhg65 glibc@2.43 /usr (0s) [e] br4hca6 automake@1.18.1 /usr (0s) [e] xncpx3p autoconf@2.72 /usr (0s) [e] 7uentay pkgconf@2.5.1 /usr (0s) [e] ejq4pgu git@2.53.0 /usr (0s) [ ] vnmbolm compiler-wrapper@1.1.0 staging (0s) [e] y7leb5v zlib@1.3.1 /usr (0s) [e] 3o2ihtu diffutils@3.12 /usr (0s) [e] usybriy openssl@3.5.5 /usr (0s) [e] nnxmm3s perl@5.40.1 /usr (0s) [e] vsb26xx sed@4.9 /usr (1s) [e] c7e2mzs python@3.14.4 /usr (0s) [ ] vnmbolm compiler-wrapper@1.1.0 install (1s) [e] mzfpaib findutils@4.10.0 /usr (0s) [+] vnmbolm compiler-wrapper@1.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/compiler-wrapper-1.1.0-vnmbolm4fqqiw23wx3k45mkligycqcdf (1s) [e] xl26rwg gmake@4.4.1 /usr (0s) [e] yowxns3 gcc@15.2.0 /usr (0s) [e] gxholbd cmake@4.2.3 /usr (0s) [ ] nna4yfx util-macros@1.20.2 staging (0s) [ ] pdt3vwq python-venv@1.0 staging (0s) [ ] pcviaxd gcc-runtime@15.2.0 staging (0s) [ ] zfkctfg blt@0.7.2 staging (0s) [ ] pdt3vwq python-venv@1.0 install (0s) [ ] pcviaxd gcc-runtime@15.2.0 install (0s) [ ] nna4yfx util-macros@1.20.2 autoreconf (0s) [ ] nna4yfx util-macros@1.20.2 configure (0s) [+] pdt3vwq python-venv@1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/python-venv-1.0-pdt3vwq4ebwpravopb22oz4dguwxyszq (0s) [ ] zfkctfg blt@0.7.2 install (0s) [+] pcviaxd gcc-runtime@15.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gcc-runtime-15.2.0-pcviaxdlad7ywzlbbounwxxqnibyhxsd (0s) [ ] wluy3gb py-pip@26.1.2 staging (0s) [ ] e7lzqrj xz@5.8.3 staging (0s) [+] zfkctfg blt@0.7.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/blt-0.7.2-zfkctfgjpklu3xojgfi2ddebcj2njsfo (0s) [ ] wluy3gb py-pip@26.1.2 install (1s) [ ] ogiomqc pace@2025.12.4.1 staging (1s) [ ] e7lzqrj xz@5.8.3 autoreconf (1s) [ ] e7lzqrj xz@5.8.3 configure (1s) [ ] nna4yfx util-macros@1.20.2 build (2s) [ ] nna4yfx util-macros@1.20.2 install (2s) [+] nna4yfx util-macros@1.20.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/util-macros-1.20.2-nna4yfxakldydb7wkpjnl4cz67dyv5yw (2s) [ ] bod2qxl lzo@2.10 staging (0s) [ ] bod2qxl lzo@2.10 autoreconf (1s) [ ] bod2qxl lzo@2.10 configure (1s) [+] wluy3gb py-pip@26.1.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pip-26.1.2-wluy3gbrsbsckqyabdhhochqpqqk7jd7 (3s) [ ] ogiomqc pace@2025.12.4.1 cmake (3s) [ ] qnjb64n snappy@1.2.1 staging (0s) [ ] qnjb64n snappy@1.2.1 cmake (0s) [ ] ogiomqc pace@2025.12.4.1 build (4s) [ ] qnjb64n snappy@1.2.1 build (6s) [ ] qnjb64n snappy@1.2.1 install (8s) [+] qnjb64n snappy@1.2.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/snappy-1.2.1-qnjb64nogmb3lmh4wy2fcdkloyl3jpgy (8s) [ ] 6cg4pag libfabric@1.22.0 staging (0s) [ ] 6cg4pag libfabric@1.22.0 autoreconf (1s) [ ] 6cg4pag libfabric@1.22.0 configure (1s) [ ] ogiomqc pace@2025.12.4.1 install (18s) [ ] e7lzqrj xz@5.8.3 build (18s) [+] ogiomqc pace@2025.12.4.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pace-2025.12.4.1-ogiomqcuxny2nykdtcp4m5cq54ui7w7v (18s) [ ] 4quma3w fmt@12.2.0 staging (0s) [ ] bod2qxl lzo@2.10 build (17s) [ ] 4quma3w fmt@12.2.0 cmake (0s) [ ] 4quma3w fmt@12.2.0 build (1s) [ ] bod2qxl lzo@2.10 install (19s) [+] bod2qxl lzo@2.10 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lzo-2.10-bod2qxlgnjiq5ctln3526aqy55zxzeji (20s) [ ] wn26pat gsl@2.8 staging (0s) [ ] wn26pat gsl@2.8 autoreconf (0s) [ ] wn26pat gsl@2.8 configure (0s) [ ] e7lzqrj xz@5.8.3 install (22s) [ ] 4quma3w fmt@12.2.0 install (6s) [+] 4quma3w fmt@12.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fmt-12.2.0-4quma3wvspf6ubuyjklvxftkawf4uefz (6s) [ ] 4g4icc6 pugixml@1.15 staging (0s) [ ] 4g4icc6 pugixml@1.15 cmake (0s) [ ] 4g4icc6 pugixml@1.15 build (1s) [+] e7lzqrj xz@5.8.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xz-5.8.3-e7lzqrjyeakl5znvrh2wvzurqghcerx5 (29s) [ ] 2rferkp libffi@3.5.2 staging (0s) [ ] 2rferkp libffi@3.5.2 autoreconf (0s) [ ] 2rferkp libffi@3.5.2 configure (0s) [ ] 4g4icc6 pugixml@1.15 install (7s) [+] 4g4icc6 pugixml@1.15 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pugixml-1.15-4g4icc6tsjurcvg3qhc5j6pk3mupksm6 (7s) [ ] kqaifad metis@5.1.0 staging (0s) [ ] kqaifad metis@5.1.0 cmake (0s) [ ] kqaifad metis@5.1.0 build (2s) [ ] kqaifad metis@5.1.0 install (4s) [+] kqaifad metis@5.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/metis-5.1.0-kqaifadn4j7r67cjqermfivsnfhmyhrt (4s) [ ] 3imjlp4 lz4@1.10.0 staging (0s) [ ] 3imjlp4 lz4@1.10.0 cmake (0s) [ ] 3imjlp4 lz4@1.10.0 build (2s) [ ] 2rferkp libffi@3.5.2 build (11s) [ ] 2rferkp libffi@3.5.2 install (13s) [+] 2rferkp libffi@3.5.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libffi-3.5.2-2rferkpr2vnenvqoi6nmanh3kby7xtgq (14s) [ ] wzfvfeh openblas@0.3.34 staging (0s) [ ] 6cg4pag libfabric@1.22.0 build (33s) [ ] 3imjlp4 lz4@1.10.0 install (9s) [+] 3imjlp4 lz4@1.10.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lz4-1.10.0-3imjlp4nu4ssaslwpadsgoiqpb6mtmek (10s) [ ] 2ewgk6y nghttp2@1.67.1 staging (0s) [ ] 2ewgk6y nghttp2@1.67.1 autoreconf (0s) [ ] 2ewgk6y nghttp2@1.67.1 configure (0s) [ ] wzfvfeh openblas@0.3.34 edit (3s) [ ] wzfvfeh openblas@0.3.34 build (3s) [ ] 6cg4pag libfabric@1.22.0 install (37s) [ ] wn26pat gsl@2.8 build (26s) [+] 6cg4pag libfabric@1.22.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libfabric-1.22.0-6cg4pag2dnjriylicfpc3z2qaxlbz4rd (38s) [ ] sxxiimb toml-f@0.5.2 staging (1s) [ ] sxxiimb toml-f@0.5.2 cmake (1s) [ ] sxxiimb toml-f@0.5.2 build (2s) [ ] sxxiimb toml-f@0.5.2 install (8s) [+] sxxiimb toml-f@0.5.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/toml-f-0.5.2-sxxiimbcu4l2oxd63ft325fhwucemxlm (8s) [ ] kzwvgya zfp@0.5.5 staging (0s) [ ] kzwvgya zfp@0.5.5 cmake (1s) [ ] kzwvgya zfp@0.5.5 build (3s) [ ] kzwvgya zfp@0.5.5 install (5s) [+] kzwvgya zfp@0.5.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/zfp-0.5.5-kzwvgyac2e2dmph4bcw577y7v6rqgrjj (5s) [ ] trzm2j2 util-linux-uuid@2.41 staging (0s) [ ] trzm2j2 util-linux-uuid@2.41 autoreconf (1s) [ ] trzm2j2 util-linux-uuid@2.41 configure (1s) [ ] 2ewgk6y nghttp2@1.67.1 build (20s) [ ] 2ewgk6y nghttp2@1.67.1 install (23s) [+] 2ewgk6y nghttp2@1.67.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nghttp2-1.67.1-2ewgk6yjyzegey33smapwn5qefuoxim4 (24s) [ ] n5vfgf3 libpng@1.6.58 staging (0s) [ ] n5vfgf3 libpng@1.6.58 cmake (1s) [ ] n5vfgf3 libpng@1.6.58 build (2s) [ ] n5vfgf3 libpng@1.6.58 install (9s) [+] n5vfgf3 libpng@1.6.58 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libpng-1.6.58-n5vfgf3rtbepc7y52hkrkbi47o5zvnm5 (9s) [ ] rfwggfq xpmem@master staging (0s) [ ] rfwggfq xpmem@master autoreconf (2s) [ ] rfwggfq xpmem@master configure (7s) [ ] rfwggfq xpmem@master build (14s) [ ] rfwggfq xpmem@master install (15s) [+] rfwggfq xpmem@master /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xpmem-master-rfwggfquh6hmjka53pf45lkshz4ksmmm (15s) [ ] yxknoep lizard@2.1 staging (0s) [ ] yxknoep lizard@2.1 edit (1s) [ ] yxknoep lizard@2.1 build (1s) [ ] trzm2j2 util-linux-uuid@2.41 build (36s) [ ] trzm2j2 util-linux-uuid@2.41 install (37s) [+] trzm2j2 util-linux-uuid@2.41 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/util-linux-uuid-2.41-trzm2j232zwfuiduldnor7wqq27hnpsd (39s) [ ] li67ktg mctc-lib@0.5.2 staging (0s) [ ] li67ktg mctc-lib@0.5.2 cmake (0s) [ ] li67ktg mctc-lib@0.5.2 build (1s) [ ] li67ktg mctc-lib@0.5.2 install (7s) [+] li67ktg mctc-lib@0.5.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mctc-lib-0.5.2-li67ktgob2iiil732q6pheneygw7sxuh (8s) [ ] x7j7s64 libxs@1.0.0 staging (0s) [ ] x7j7s64 libxs@1.0.0 cmake (0s) [ ] x7j7s64 libxs@1.0.0 build (3s) [ ] yxknoep lizard@2.1 install (18s) [ ] x7j7s64 libxs@1.0.0 install (7s) [+] x7j7s64 libxs@1.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxs-1.0.0-x7j7s64zrihe3ggj5pn2bmxcbkkfgdhc (7s) [ ] zddu4ud libxsmm@2.1.0 staging (1s) [ ] zddu4ud libxsmm@2.1.0 cmake (1s) [ ] zddu4ud libxsmm@2.1.0 build (4s) [ ] wn26pat gsl@2.8 install (1m40s) [ ] zddu4ud libxsmm@2.1.0 install (9s) [+] zddu4ud libxsmm@2.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxsmm-2.1.0-zddu4udgocw6kndfl257hd7c5gll6cp5 (10s) [+] wn26pat gsl@2.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gsl-2.8-wn26pateyscdambbvfzoe7ndrbbfzgeg (1m44s) [ ] sglygjn ncurses@6.6 staging (0s) [ ] dr5iw6q nlohmann-json@3.12.0 staging (0s) [ ] sglygjn ncurses@6.6 autoreconf (0s) [ ] sglygjn ncurses@6.6 configure (0s) [ ] dr5iw6q nlohmann-json@3.12.0 cmake (1s) [ ] dr5iw6q nlohmann-json@3.12.0 build (1s) [ ] dr5iw6q nlohmann-json@3.12.0 install (1s) [+] dr5iw6q nlohmann-json@3.12.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nlohmann-json-3.12.0-dr5iw6qlcq55sz2hqg7ykkthy5dg6663 (2s) [ ] 3quy6gj zstd@1.5.7 staging (0s) [ ] 3quy6gj zstd@1.5.7 cmake (0s) [ ] 3quy6gj zstd@1.5.7 build (4s) [+] yxknoep lizard@2.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lizard-2.1-yxknoepvtl53vu3sqtfzgwzcmapebe2f (41s) [ ] 5erdzym numactl@2.0.19 staging (0s) [ ] 5erdzym numactl@2.0.19 autoreconf (0s) [ ] 5erdzym numactl@2.0.19 configure (5s) [ ] 3quy6gj zstd@1.5.7 install (15s) [+] 3quy6gj zstd@1.5.7 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/zstd-1.5.7-3quy6gj4wbgjc5mowpy6ootjdzpusbsd (15s) [ ] eiwn56w yaml-cpp@0.9.0 staging (1s) [ ] eiwn56w yaml-cpp@0.9.0 cmake (1s) [ ] eiwn56w yaml-cpp@0.9.0 build (2s) [ ] 5erdzym numactl@2.0.19 build (11s) [ ] 5erdzym numactl@2.0.19 install (13s) [+] 5erdzym numactl@2.0.19 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/numactl-2.0.19-5erdzym4qcd3f7pfcx5tzetd2dqxp6y2 (14s) [ ] sih6pjv spglib@2.7.0 staging (0s) [ ] sih6pjv spglib@2.7.0 cmake (0s) [ ] eiwn56w yaml-cpp@0.9.0 install (6s) [+] eiwn56w yaml-cpp@0.9.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/yaml-cpp-0.9.0-eiwn56wsogdlzdxhkjfsqwspns4bkksq (6s) [ ] qkb2uag gmp@6.3.0 staging (1s) [ ] qkb2uag gmp@6.3.0 autoreconf (1s) [ ] sih6pjv spglib@2.7.0 build (2s) [ ] sih6pjv spglib@2.7.0 install (3s) [+] sih6pjv spglib@2.7.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spglib-2.7.0-sih6pjvaul4vor5fi6gqqzqzopuib25r (4s) [ ] rc2vmk7 re2c@4.4 staging (0s) [ ] rc2vmk7 re2c@4.4 cmake (0s) [ ] qkb2uag gmp@6.3.0 configure (7s) [ ] rc2vmk7 re2c@4.4 build (5s) [ ] rc2vmk7 re2c@4.4 install (16s) [+] rc2vmk7 re2c@4.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/re2c-4.4-rc2vmk7dzg66f6h5n5iklkrcjsmuncpx (17s) [ ] khbfaxn libxcrypt@4.5.2 staging (0s) [ ] khbfaxn libxcrypt@4.5.2 autoreconf (1s) [ ] khbfaxn libxcrypt@4.5.2 configure (1s) [ ] sglygjn ncurses@6.6 build (50s) [ ] khbfaxn libxcrypt@4.5.2 build (12s) [ ] khbfaxn libxcrypt@4.5.2 install (14s) [+] khbfaxn libxcrypt@4.5.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxcrypt-4.5.2-khbfaxnw2sawkj7zyoqgqxlxwdb7cozf (15s) [ ] 6tkjxpg toml11@4.3.0 staging (0s) [ ] 6tkjxpg toml11@4.3.0 cmake (0s) [ ] qkb2uag gmp@6.3.0 build (39s) [ ] 6tkjxpg toml11@4.3.0 build (3s) [ ] 6tkjxpg toml11@4.3.0 install (3s) [+] 6tkjxpg toml11@4.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/toml11-4.3.0-6tkjxpgmu224zoz373ea4kgidvaqz32v (4s) [ ] f23kxmz libyaml@0.2.5 staging (0s) [ ] f23kxmz libyaml@0.2.5 autoreconf (0s) [ ] f23kxmz libyaml@0.2.5 configure (0s) [ ] sglygjn ncurses@6.6 install (1m04s) [ ] f23kxmz libyaml@0.2.5 build (6s) [ ] f23kxmz libyaml@0.2.5 install (10s) [+] f23kxmz libyaml@0.2.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libyaml-0.2.5-f23kxmz66vjqiclsbgiz6xh2russ72qa (10s) [ ] sfcqklt libiconv@1.18 staging (1s) [ ] sfcqklt libiconv@1.18 autoreconf (1s) [ ] sfcqklt libiconv@1.18 configure (1s) [+] sglygjn ncurses@6.6 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/ncurses-6.6-sglygjnye5ha2acm5g3zjjvjf7rr45dq (1m17s) [ ] a263ot7 libvori@220621 staging (1s) [ ] a263ot7 libvori@220621 cmake (1s) [ ] a263ot7 libvori@220621 build (2s) [ ] a263ot7 libvori@220621 install (8s) [+] a263ot7 libvori@220621 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvori-220621-a263ot7mlyoogpskzlnc3ikemqt373xd (8s) [ ] proww73 bzip2@1.0.8 staging (0s) [ ] proww73 bzip2@1.0.8 install (1s) [+] proww73 bzip2@1.0.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/bzip2-1.0.8-proww73fcyjf2e6giatthngrdis6n7nf (3s) [ ] 36oat6w eigen@5.0.1 staging (0s) [ ] 36oat6w eigen@5.0.1 cmake (1s) [ ] qkb2uag gmp@6.3.0 install (1m07s) [ ] 36oat6w eigen@5.0.1 build (3s) [ ] 36oat6w eigen@5.0.1 install (3s) [+] qkb2uag gmp@6.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gmp-6.3.0-qkb2uagxbxybahsa3zhj4426v46sfhny (1m08s) [ ] sh7vsed abseil-cpp@20260107.1 staging (0s) [ ] sh7vsed abseil-cpp@20260107.1 cmake (1s) [+] 36oat6w eigen@5.0.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/eigen-5.0.1-36oat6wmlvj562nco4y3hltlfv2iksmr (4s) [ ] sc4mieu libpciaccess@0.17 staging (0s) [ ] sc4mieu libpciaccess@0.17 autoreconf (0s) [ ] sc4mieu libpciaccess@0.17 configure (0s) [ ] sh7vsed abseil-cpp@20260107.1 build (2s) [ ] sfcqklt libiconv@1.18 build (27s) [ ] sc4mieu libpciaccess@0.17 build (9s) [ ] sc4mieu libpciaccess@0.17 install (10s) [+] sc4mieu libpciaccess@0.17 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libpciaccess-0.17-sc4mieu6fm6d27t2knqwlzidtx752zbh (11s) [ ] iyef24u py-wheel@0.45.1 staging (0s) [ ] iyef24u py-wheel@0.45.1 install (0s) [+] iyef24u py-wheel@0.45.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-wheel-0.45.1-iyef24up4ilufifd7qjctxossbareeic (0s) [ ] 552zsoe py-setuptools@80.9.0 staging (1s) [ ] 552zsoe py-setuptools@80.9.0 install (1s) [+] 552zsoe py-setuptools@80.9.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-80.9.0-552zsoescyk7mof2hp6rpivofblvkd2r (2s) [ ] ljnzvgq libxml2@2.15.3 staging (0s) [ ] ljnzvgq libxml2@2.15.3 cmake (2s) [ ] ljnzvgq libxml2@2.15.3 build (4s) [ ] sfcqklt libiconv@1.18 install (38s) [+] sfcqklt libiconv@1.18 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libiconv-1.18-sfcqkltkr6atvhcv5p7yvf3djwbqz55y (40s) [ ] 2uq5e7w curl@8.21.0 staging (0s) [ ] 2uq5e7w curl@8.21.0 cmake (1s) [ ] ljnzvgq libxml2@2.15.3 install (10s) [+] ljnzvgq libxml2@2.15.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxml2-2.15.3-ljnzvgqrl4fdb3pmwqyvbygs7qldocmz (10s) [ ] 5d6sgt3 mstore@0.3.0 staging (0s) [ ] 5d6sgt3 mstore@0.3.0 cmake (1s) [ ] 5d6sgt3 mstore@0.3.0 build (1s) [ ] 5d6sgt3 mstore@0.3.0 install (4s) [+] 5d6sgt3 mstore@0.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mstore-0.3.0-5d6sgt3vmgkcfyi2juvhy6fkpkvufdp3 (4s) [ ] megpawa c-blosc2@2.15.1 staging (0s) [ ] megpawa c-blosc2@2.15.1 cmake (0s) [ ] megpawa c-blosc2@2.15.1 build (1s) [ ] sh7vsed abseil-cpp@20260107.1 install (32s) [ ] megpawa c-blosc2@2.15.1 install (4s) [+] megpawa c-blosc2@2.15.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/c-blosc2-2.15.1-megpawarwd5tackcbyucm5cq6t23jxmu (5s) [ ] synkqlt binutils@2.47 staging (0s) [+] sh7vsed abseil-cpp@20260107.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/abseil-cpp-20260107.1-sh7vsedmvpud734e2nsyqgfyjlshvjq7 (34s) [ ] pbqgasq sz3@3.2.0 staging (0s) [ ] pbqgasq sz3@3.2.0 cmake (3s) [ ] pbqgasq sz3@3.2.0 build (6s) [ ] synkqlt binutils@2.47 autoreconf (8s) [ ] synkqlt binutils@2.47 configure (8s) [ ] 2uq5e7w curl@8.21.0 build (23s) [ ] synkqlt binutils@2.47 build (14s) [ ] 2uq5e7w curl@8.21.0 install (27s) [+] 2uq5e7w curl@8.21.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/curl-8.21.0-2uq5e7wweu55lye7kpeqtfot7d6aqoyp (28s) [ ] 6uv24au sz@2.1.12.5 staging (0s) [ ] 6uv24au sz@2.1.12.5 cmake (0s) [ ] 6uv24au sz@2.1.12.5 build (3s) [ ] 6uv24au sz@2.1.12.5 install (9s) [+] 6uv24au sz@2.1.12.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sz-2.1.12.5-6uv24auhzofwfg5vcubipqakzk3qn7vy (9s) [ ] sjnacei ninja@1.13.2 staging (0s) [ ] sjnacei ninja@1.13.2 configure (1s) [ ] sjnacei ninja@1.13.2 install (29s) [+] sjnacei ninja@1.13.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/ninja-1.13.2-sjnaceixraofwbvo5b2h4kbzl55qljjn (29s) [ ] iya3mpj readline@8.3 staging (0s) [ ] iya3mpj readline@8.3 autoreconf (1s) [ ] iya3mpj readline@8.3 configure (1s) [ ] pbqgasq sz3@3.2.0 install (1m03s) [+] pbqgasq sz3@3.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sz3-3.2.0-pbqgasqpfgjwkljq5fb77idufn4s7mox (1m03s) [ ] wzfvfeh openblas@0.3.34 install (4m31s) [ ] mgozhiz py-flit-core@3.12.0 staging (0s) [ ] mgozhiz py-flit-core@3.12.0 install (0s) [+] mgozhiz py-flit-core@3.12.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-flit-core-3.12.0-mgozhiz5iz57ajqwlha6de35tytf6od4 (1s) [ ] nn4rzr3 py-calver@2025.10.20 staging (0s) [ ] nn4rzr3 py-calver@2025.10.20 install (0s) [+] nn4rzr3 py-calver@2025.10.20 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-calver-2025.10.20-nn4rzr3l4b62nfcww2tflwfu3czwcmfo (1s) [ ] awmo7vo py-charset-normalizer@3.4.4 staging (0s) [ ] awmo7vo py-charset-normalizer@3.4.4 install (1s) [ ] iya3mpj readline@8.3 build (12s) [+] awmo7vo py-charset-normalizer@3.4.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-charset-normalizer-3.4.4-awmo7vobs56lj5cmdcqhsxwiprjjvqrs (2s) [ ] asyri5b py-cython@3.2.4 staging (0s) [ ] asyri5b py-cython@3.2.4 install (0s) [ ] iya3mpj readline@8.3 install (13s) [+] iya3mpj readline@8.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/readline-8.3-iya3mpjnuvb73r3qczqah34ttgjnkmdm (14s) [ ] vycuthm py-six@1.17.0 staging (0s) [ ] vycuthm py-six@1.17.0 install (0s) [+] vycuthm py-six@1.17.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-six-1.17.0-vycuthmdkveuyelhg46krserddwnrtb4 (1s) [ ] diishjo py-certifi@2026.2.25 staging (0s) [ ] diishjo py-certifi@2026.2.25 install (1s) [+] diishjo py-certifi@2026.2.25 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-certifi-2026.2.25-diishjocrskvsjgmzjlkcxbtrflddqte (1s) [ ] xfumwyf py-networkx@3.6.1 staging (1s) [ ] xfumwyf py-networkx@3.6.1 install (1s) [+] wzfvfeh openblas@0.3.34 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr (4m40s) [ ] sl3tptu py-mpmath@1.3.0 staging (0s) [ ] sl3tptu py-mpmath@1.3.0 install (1s) [ ] synkqlt binutils@2.47 install (1m14s) [+] xfumwyf py-networkx@3.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-networkx-3.6.1-xfumwyfwkvcszgfzpynu5vyxm6fqfdfg (4s) [+] sl3tptu py-mpmath@1.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-mpmath-1.3.0-sl3tptuasg3ggtk2xlim6stdehvs7bnj (2s) [ ] 6z6z5ao py-markupsafe@3.0.3 staging (0s) [ ] 4imvhaj py-fypp@3.2 staging (0s) [ ] 6z6z5ao py-markupsafe@3.0.3 install (0s) [ ] 4imvhaj py-fypp@3.2 install (0s) [+] 4imvhaj py-fypp@3.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-fypp-3.2-4imvhajuhaj2ej45xkdj5khedt2pi2pp (1s) [ ] q56cv6y libarchive@3.8.5 staging (0s) [+] 6z6z5ao py-markupsafe@3.0.3 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pthreadpool@2026-05-01 install (7s) [+] hpk3mxr pthreadpool@2026-05-01 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pthreadpool-2026-05-01-hpk3mxr44cgabixi6fu2iida2u45xgeb (7s) [ ] 3zsgqgs psimd@2020-05-17 staging (0s) [ ] q56cv6y libarchive@3.8.5 install (51s) [+] q56cv6y libarchive@3.8.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libarchive-3.8.5-q56cv6ygfh5ukdsvkca7ey6qjje6npv6 (52s) [ ] nfts2hu fp16@2020-05-14 staging (0s) [ ] 3zsgqgs psimd@2020-05-17 cmake (2s) [ ] 3zsgqgs psimd@2020-05-17 build (3s) [ ] 3zsgqgs psimd@2020-05-17 install (3s) [+] 3zsgqgs psimd@2020-05-17 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/psimd-2020-05-17-3zsgqgsntnplejavbiqt2asb4yn5hudq (3s) [ ] rhzs4nj integratorxx@1.0.0 staging (0s) [ ] nfts2hu fp16@2020-05-14 cmake (1s) [ ] rhzs4nj integratorxx@1.0.0 cmake (0s) [ ] ezlw5lh protobuf@36.1 install (53s) [ ] nfts2hu fp16@2020-05-14 build (2s) [ ] nfts2hu fp16@2020-05-14 install (2s) [+] nfts2hu fp16@2020-05-14 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fp16-2020-05-14-nfts2hud55hapqcqx7p5htogurbnpq4l (2s) [ ] b3xqva6 fxdiv@2020-04-17 staging (0s) [+] ezlw5lh protobuf@36.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/protobuf-36.1-ezlw5lhujus2kgfdrz726bnaqs2nkzgy (55s) [ ] vtsyfho libxc@7.1.2 staging (0s) [ ] vtsyfho libxc@7.1.2 cmake (0s) [ ] b3xqva6 fxdiv@2020-04-17 cmake (2s) [ ] b3xqva6 fxdiv@2020-04-17 build (2s) [ ] b3xqva6 fxdiv@2020-04-17 install (2s) [+] b3xqva6 fxdiv@2020-04-17 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fxdiv-2020-04-17-b3xqva6mvcourbcdrljoco4d6wmez7m3 (3s) [ ] cjvbej4 meson@1.12.0 staging (0s) [ ] vtsyfho libxc@7.1.2 build (2s) [ ] cjvbej4 meson@1.12.0 install (0s) [ ] rhzs4nj integratorxx@1.0.0 build (5s) [+] cjvbej4 meson@1.12.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/meson-1.12.0-cjvbej4q4mjffdyeuzurzyupqiyg4xkv (3s) [ ] 6k7paeq sleef@3.8 staging (0s) [ ] 6k7paeq sleef@3.8 cmake (0s) [ ] 6k7paeq sleef@3.8 build (5s) [ ] 6k7paeq sleef@3.8 install (9s) [+] 6k7paeq sleef@3.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sleef-3.8-6k7paeqqhcyzewkzho2whwim2cngvxtb (9s) [ ] h5djoyj cpuinfo@2026-04-13 staging (0s) [ ] h5djoyj cpuinfo@2026-04-13 cmake (3s) [ ] h5djoyj cpuinfo@2026-04-13 build (4s) [ ] h5djoyj cpuinfo@2026-04-13 install (4s) [+] h5djoyj cpuinfo@2026-04-13 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cpuinfo-2026-04-13-h5djoyjj6xei5xmxfbuznoghsrjpvdw4 (4s) [ ] anhypyz py-typing-extensions@4.15.0 staging (0s) [ ] anhypyz py-typing-extensions@4.15.0 install (0s) [+] anhypyz py-typing-extensions@4.15.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-typing-extensions-4.15.0-anhypyz22qsbk5u5g2rppvr2dsqvjq5q (1s) [ ] 4lckxtq py-pathspec@1.1.1 staging (0s) [ ] 4lckxtq py-pathspec@1.1.1 install (1s) [+] 4lckxtq py-pathspec@1.1.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pathspec-1.1.1-4lckxtqt5y2kdqjyltdvnx54ckr5tcrz (1s) [ ] elppwh3 py-packaging@26.2 staging (0s) [ ] elppwh3 py-packaging@26.2 install (1s) [+] elppwh3 py-packaging@26.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-packaging-26.2-elppwh3ytbui4jf2o3ceshigwfkpu7a4 (1s) [ ] jivnrvh py-idna@3.15 staging (1s) [ ] jivnrvh py-idna@3.15 install (1s) [+] jivnrvh py-idna@3.15 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-idna-3.15-jivnrvhliym7j7yscqpyb2rm23cwsfqf (2s) [ ] zgbmrfn py-trove-classifiers@2026.6.1.19 staging (0s) [ ] zgbmrfn py-trove-classifiers@2026.6.1.19 install (0s) [+] zgbmrfn py-trove-classifiers@2026.6.1.19 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-trove-classifiers-2026.6.1.19-zgbmrfnqhc6i2q524awmphq4nsuskbh6 (1s) [ ] wdlkxbk xrootd@5.6.9 staging (0s) [ ] wdlkxbk xrootd@5.6.9 cmake (0s) [ ] wdlkxbk xrootd@5.6.9 build (6s) [ ] rhzs4nj integratorxx@1.0.0 install (34s) [+] rhzs4nj integratorxx@1.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/integratorxx-1.0.0-rhzs4njadwdcbgebw5jhe4r6goejv3pa (35s) [ ] 5qyfqxn libfci@0.1.0 staging (0s) [ ] 5qyfqxn libfci@0.1.0 cmake (0s) [ ] 5qyfqxn libfci@0.1.0 build (2s) [ ] 5qyfqxn libfci@0.1.0 install (5s) [+] 5qyfqxn libfci@0.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libfci-0.1.0-5qyfqxnbhsdlnmh3d7ph3rxb2hyftci4 (5s) [ ] mlgi5hv simple-dftd3@1.4.0 staging (0s) [ ] mlgi5hv simple-dftd3@1.4.0 cmake (0s) [ ] mlgi5hv simple-dftd3@1.4.0 build (2s) [ ] mlgi5hv simple-dftd3@1.4.0 install (7s) [+] mlgi5hv simple-dftd3@1.4.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/simple-dftd3-1.4.0-mlgi5hv5x5janmn6j4kpr4losxj5uz7v (7s) [ ] 3wtypmw multicharge@0.5.0 staging (1s) [ ] 3wtypmw multicharge@0.5.0 cmake (1s) [ ] 3wtypmw multicharge@0.5.0 build (3s) [ ] wdlkxbk xrootd@5.6.9 install (33s) [+] wdlkxbk xrootd@5.6.9 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asyri5b py-cython@3.2.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-cython-3.2.4-asyri5bz2hxjldrs5ifuzb2h6frjy2c7 (2m29s) [ ] 43oxuoj dftd4@4.2.0 staging (0s) [ ] 43oxuoj dftd4@4.2.0 cmake (1s) [ ] lbvf65j exchcxx@1.0.0 staging (1s) [ ] lbvf65j exchcxx@1.0.0 cmake (1s) [ ] 43oxuoj dftd4@4.2.0 build (4s) [ ] lbvf65j exchcxx@1.0.0 build (3s) [ ] 43oxuoj dftd4@4.2.0 install (10s) [+] 43oxuoj dftd4@4.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dftd4-4.2.0-43oxuojrdiraqhiz23tvnn6233eoggee (10s) [ ] hlkefbq py-meson-python@0.19.0 staging (1s) [ ] hlkefbq py-meson-python@0.19.0 install (1s) [+] hlkefbq py-meson-python@0.19.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-meson-python-0.19.0-hlkefbqxmvibmvfgrw4uxjbl2i625zag (2s) [ ] nwx4sam py-tqdm@4.67.3 staging (0s) [ ] nwx4sam py-tqdm@4.67.3 install (1s) [+] nwx4sam py-tqdm@4.67.3 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(4m26s) [+] lbvf65j exchcxx@1.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/exchcxx-1.0.0-lbvf65jnnis7c2p6mgcwfkd2j3tu6t5g (4m26s) [ ] 74au3fw mpich@5.0.2 install (5m17s) [+] 74au3fw mpich@5.0.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mpich-5.0.2-74au3fwet45omolivhd2wi2ilmzvwlbv (5m33s) [ ] mpt6xjs fftw@3.3.11 staging (0s) [ ] 4xemjky libsmeagol@1.2 staging (0s) [ ] msskcn7 netlib-scalapack@2.2.3 staging (0s) [ ] msskcn7 netlib-scalapack@2.2.3 cmake (1s) [ ] mpt6xjs fftw@3.3.11 autoreconf (1s) [ ] mpt6xjs fftw@3.3.11 configure (1s) [ ] 4xemjky libsmeagol@1.2 edit (3s) [ ] 4xemjky libsmeagol@1.2 build (3s) [ ] msskcn7 netlib-scalapack@2.2.3 build (6s) [ ] msskcn7 netlib-scalapack@2.2.3 install (18s) [+] msskcn7 netlib-scalapack@2.2.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/netlib-scalapack-2.2.3-msskcn7m3dcmuq3krpuusmhxxisux5uj (19s) [ ] fn4yar2 dbcsr@2.10.0 staging (0s) [ ] fn4yar2 dbcsr@2.10.0 cmake (1s) [ ] fn4yar2 dbcsr@2.10.0 build (9s) [ ] 4xemjky libsmeagol@1.2 install (38s) [+] 4xemjky libsmeagol@1.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libsmeagol-1.2-4xemjkymrgch4o4s77vclto346oth2f5 (38s) [ ] grwqt22 plumed@2.10.1 staging (0s) [ ] grwqt22 plumed@2.10.1 autoreconf (2s) [ ] grwqt22 plumed@2.10.1 configure (5s) [ ] grwqt22 plumed@2.10.1 build (22s) [ ] fn4yar2 dbcsr@2.10.0 install (1m20s) [+] fn4yar2 dbcsr@2.10.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dbcsr-2.10.0-fn4yar2q5ptzxv24plct3jes7rjkoij6 (1m20s) [ ] hvyy3vx hdf5@2.2.0 staging (0s) [ ] hvyy3vx hdf5@2.2.0 cmake (1s) [ ] hvyy3vx hdf5@2.2.0 build (34s) [ ] mpt6xjs fftw@3.3.11 build (2m17s) [ ] grwqt22 plumed@2.10.1 install (2m04s) [ ] hvyy3vx hdf5@2.2.0 install (1m25s) [+] hvyy3vx hdf5@2.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hdf5-2.2.0-hvyy3vxbgqpbaktfmipl3xphemsp4j7b (1m27s) [ ] ofjmjxe boost@1.86.0 staging (0s) [ ] ofjmjxe boost@1.86.0 install (21s) [+] grwqt22 plumed@2.10.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/plumed-2.10.1-grwqt22yg5mppare3dzsgv2vt4c2qn6o (3m34s) [ ] 723zvps parmetis@4.0.3 staging (0s) [ ] 723zvps parmetis@4.0.3 cmake (0s) [ ] 723zvps parmetis@4.0.3 build (2s) [ ] 723zvps parmetis@4.0.3 install (5s) [+] 723zvps parmetis@4.0.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/parmetis-4.0.3-723zvpsdv5ll7rnbn5xr7hwnkuuzbwtp (5s) [ ] teln7lr spla@1.6.1 staging (1s) [ ] teln7lr spla@1.6.1 cmake (1s) [ ] teln7lr spla@1.6.1 build (4s) [ ] teln7lr spla@1.6.1 install (12s) [+] teln7lr spla@1.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spla-1.6.1-teln7lrjlxvibewt6rqmupeswoxfukzj (12s) [ ] n4tshvy mimic-mcl@3.0.0 staging (0s) [ ] n4tshvy mimic-mcl@3.0.0 cmake (0s) [ ] n4tshvy mimic-mcl@3.0.0 build (5s) [+] ofjmjxe boost@1.86.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/boost-1.86.0-ofjmjxe6elep23salm2hgpgemm6ct2bk (1m32s) [ ] n4tshvy mimic-mcl@3.0.0 install (9s) [ ] hj2nf6v costa@2.3.3 staging (0s) [ ] hj2nf6v costa@2.3.3 cmake (0s) [+] n4tshvy mimic-mcl@3.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mimic-mcl-3.0.0-n4tshvygnfmuami5g5lp6pzqiq6ovvui (10s) [ ] 2gqitiz elpa@2026.02.002 staging (0s) [ ] 2gqitiz elpa@2026.02.002 autoreconf (0s) [ ] 2gqitiz elpa@2026.02.002 configure (0s) [ ] hj2nf6v costa@2.3.3 build (3s) [ ] hj2nf6v costa@2.3.3 install (18s) [+] hj2nf6v costa@2.3.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/costa-2.3.3-hj2nf6vc7hyimtiemjf6o6c3dfya6kat (18s) [ ] vbbrtzi trexio@2.6.1 staging (0s) [ ] vbbrtzi trexio@2.6.1 cmake (0s) [ ] vbbrtzi trexio@2.6.1 build (8s) [ ] vbbrtzi trexio@2.6.1 install (19s) [+] vbbrtzi trexio@2.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/trexio-2.6.1-vbbrtzi2sfhgu7vmawhl3apuvo6u5iuk (19s) [ ] trlbshy highfive@2.10.1 staging (0s) [ ] 2gqitiz elpa@2026.02.002 build (37s) [ ] trlbshy highfive@2.10.1 cmake (1s) [ ] trlbshy highfive@2.10.1 build (4s) [ ] trlbshy highfive@2.10.1 install (4s) [+] trlbshy highfive@2.10.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/highfive-2.10.1-trlbshym6ycjd76gqrcftcylwtee7kab (4s) [ ] 67a2ozj conduit@0.9.8 staging (0s) [ ] 67a2ozj conduit@0.9.8 initconfig (3s) [ ] 67a2ozj conduit@0.9.8 cmake (3s) [ ] jqjgwt3 py-torch@2.13.0 install (8m45s) [ ] 67a2ozj conduit@0.9.8 build (10s) [ ] mpt6xjs fftw@3.3.11 install (5m38s) [+] mpt6xjs fftw@3.3.11 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fftw-3.3.11-mpt6xjsvb76xa3prmrgaygqb5tgyiyvv (5m48s) [ ] jcskod3 libint@2.13.1-cp2k-lmax-5 staging (1s) [ ] jcskod3 libint@2.13.1-cp2k-lmax-5 cmake (4s) [ ] jcskod3 libint@2.13.1-cp2k-lmax-5 build (14s) [ ] 67a2ozj conduit@0.9.8 install (2m11s) [+] 67a2ozj conduit@0.9.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/conduit-0.9.8-67a2ozj3o3hhj4okvswlptmd5qwxsu27 (2m14s) [ ] 3cpymrd cosma@2.8.4 staging (0s) [ ] 3cpymrd cosma@2.8.4 cmake (0s) [ ] 3cpymrd cosma@2.8.4 build (13s) [ ] 3cpymrd cosma@2.8.4 install (27s) [+] 3cpymrd cosma@2.8.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cosma-2.8.4-3cpymrd3xtcv4l7vug6rowtmvsezwoiz (27s) [ ] 4asa4mp spfft@1.1.1 staging (0s) [ ] 4asa4mp spfft@1.1.1 cmake (0s) [ ] 4asa4mp spfft@1.1.1 build (5s) [ ] 4asa4mp spfft@1.1.1 install (9s) [+] 4asa4mp spfft@1.1.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spfft-1.1.1-4asa4mp5artkx6hzud3jjvt4dclpq2b7 (10s) [ ] 52ekixl libvdwxc@0.5.0 staging (0s) [ ] 52ekixl libvdwxc@0.5.0 autoreconf (0s) [ ] 52ekixl libvdwxc@0.5.0 configure (0s) [ ] jcskod3 libint@2.13.1-cp2k-lmax-5 install (2m35s) [+] jcskod3 libint@2.13.1-cp2k-lmax-5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libint-2.13.1-cp2k-lmax-5-jcskod34yuprvubm67ik5jpwpef7oezm (2m38s) [ ] w6nccj4 libcatalyst@2.1.0 staging (1s) [ ] w6nccj4 libcatalyst@2.1.0 cmake (1s) [ ] 52ekixl libvdwxc@0.5.0 build (17s) [ ] w6nccj4 libcatalyst@2.1.0 build (4s) [ ] 52ekixl libvdwxc@0.5.0 install (23s) [+] 52ekixl libvdwxc@0.5.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvdwxc-0.5.0-52ekixla5tdkuu5bh47cwgk3amvr3nzk (24s) [ ] w6nccj4 libcatalyst@2.1.0 install (12s) [+] w6nccj4 libcatalyst@2.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libcatalyst-2.1.0-w6nccj44nlrywu2pnaoie5mdfjeqv34z (16s) [ ] 6n6zwrf adios2@2.12.1 staging (0s) [ ] 6n6zwrf adios2@2.12.1 cmake (1s) [ ] 6n6zwrf adios2@2.12.1 build (34s) [ ] 2gqitiz elpa@2026.02.002 install (5m36s) [+] 2gqitiz elpa@2026.02.002 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/elpa-2026.02.002-2gqitiz5jodwztks4wernfe3nacd32ze (5m42s) [ ] rxcmgbc sirius@7.11.1 staging (0s) [ ] rxcmgbc sirius@7.11.1 cmake (2s) [ ] rxcmgbc sirius@7.11.1 build (21s) [ ] 6n6zwrf adios2@2.12.1 install (3m26s) [ ] rxcmgbc sirius@7.11.1 install (2m10s) [+] rxcmgbc sirius@7.11.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sirius-7.11.1-rxcmgbcjbpgvrwlpqk5jo3be5ruke7wz (2m11s) [+] 6n6zwrf adios2@2.12.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/adios2-2.12.1-6n6zwrfgb3kgwou3z56hhbvrdjuhkhxb (3m55s) [ ] 4uqsv3h openpmd-api@0.17.1 staging (1s) [ ] 4uqsv3h openpmd-api@0.17.1 cmake (1s) [ ] 4uqsv3h openpmd-api@0.17.1 build (4s) [ ] 4uqsv3h openpmd-api@0.17.1 install (44s) [+] 4uqsv3h openpmd-api@0.17.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openpmd-api-0.17.1-4uqsv3hurv5h3c2cgc3zbjijshhru35o (45s) [+] jqjgwt3 py-torch@2.13.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-torch-2.13.0-jqjgwt35mnfnqp7y4k4wt74vqduw5tlm (17m49s) [ ] vbtbj4c deepmdkit@3.1.3 staging (1s) [ ] ltcuoxi gauxc@dev20260717 staging (1s) [ ] vbtbj4c deepmdkit@3.1.3 cmake (1s) [ ] vbtbj4c deepmdkit@3.1.3 build (4s) [ ] ltcuoxi gauxc@dev20260717 cmake (7s) [ ] ltcuoxi gauxc@dev20260717 build (17s) [ ] vbtbj4c deepmdkit@3.1.3 install (29s) [+] vbtbj4c deepmdkit@3.1.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/deepmdkit-3.1.3-vbtbj4ckvftx5v6vbphlag4lajtrls46 (49s) [ ] ltcuoxi gauxc@dev20260717 install (2m56s) [+] ltcuoxi gauxc@dev20260717 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gauxc-dev20260717-ltcuoxiekgjkhvjnrzduvvweso4auahy (2m56s) ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view ==> Found no new compilers ==> Compilers are defined in the following files: /opt/cp2k/spack/spack/etc/spack/packages.yaml *** Installation of CP2K dependencies completed *** COMMIT jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger:spack_psmp_4814891b4c9414be --> ddc637d5369b [Warning] one or more build args were not consumed: [CSCS_REGISTRY_PATH] Successfully tagged jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger:spack_psmp_4814891b4c9414be ddc637d5369bfafac966a7b28cab82f689164444ac60845278e083c7b085ee79 Getting image source signatures Copying blob sha256:1477f7fc138eec20823ceb9845ffe43baaf8f72425533ddfb75775002c1ebe1f Copying blob sha256:f98d83061adc18abc1ffea46400be62b16d3da85c4e28563a97b3ff4cf7cca14 Copying blob sha256:f6e0e88dd8e11c81dba77d657b271e1ed7c33882e8f4dfaa7768cbaee94d94fc Copying blob sha256:d84d3beafb566fe3cb5d23dde48e3f295052ae1b1a59ef1c1b2d5417b2a995f2 Copying blob sha256:f1282ce1ad2d6bd2dd3bc514cf4ab1185590da5689f050df80cdefb9dfe6bf0b Copying blob sha256:9460fc0cf7b676b1347553c36e17e1e511c4ded0b0ead18ec686c4a0a026ca13 Copying blob sha256:22a1fb3456b325fad9959484f2aacede92fa7d53bb4384c1621c977a86be43c7 Copying config sha256:ddc637d5369bfafac966a7b28cab82f689164444ac60845278e083c7b085ee79 Writing manifest to image destination section_end:1791333565:step_script section_start:1791333565:upload_artifacts_on_success Uploading artifacts for successful job Uploading artifacts... build.env: found 1 matching artifact files and directories Uploading artifacts as "dotenv" to coordinator... 201 Created id=16985084704 responseStatus=201 Created token=74_pfxViP section_end:1791333567:upload_artifacts_on_success section_start:1791333567:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791333567:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ BUILD CP2K EIGER ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 17.9.0 (c4cbe9dd) on gitlab-runner-container-builder-prod-674b8d95f5-9kcpf t2_pDD7oj, system ID: s_8d95f5m9kcpf feature flags: FF_TIMESTAMPS:true section_start:1791333573:prepare_executor Preparing the "kubernetes" executor "NodeSelector" "kubernetes.io/arch" overwritten with "amd64" "CPURequest" overwritten with "32" "MemoryRequest" overwritten with "32Gi" "CPULimit" overwritten with "32" "MemoryLimit" overwritten with "32Gi" Using Kubernetes namespace: ci-ext Using Kubernetes executor with image jfrog.svc.cscs.ch/dockerhub/finkandreas/cicd-ext-k8s-container-image-builder:podman-5.5.1 ... Using attach strategy to execute scripts... section_end:1791333573:prepare_executor section_start:1791333573:prepare_script Preparing environment Using FF_USE_POD_ACTIVE_DEADLINE_SECONDS, the Pod activeDeadlineSeconds will be set to the job timeout: 6h0m0s... Waiting for pod ci-ext/runner-t2pdd7oj-project-68245033-concurrent-0-77gzprig to be running, status is Pending Running on runner-t2pdd7oj-project-68245033-concurrent-0-77gzprig via gitlab-runner-container-builder-prod-674b8d95f5-9kcpf... section_end:1791333576:prepare_script section_start:1791333576:get_sources Getting source from Git repository Executing on 148.187.0.213 Fetching changes with git depth set to 20... Initialized empty Git repository in /builds/cscs-ci/ci-testing/webhook-ci/mirrors/3546923033037693/3295760759903020/.git/ Created fresh repository. Checking out 62fc84e5 as detached HEAD (ref is master)... Skipping Git submodules setup section_end:1791333585:get_sources section_start:1791333585:step_script Executing "step_script" stage of the job script $ echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin Login Succeeded! $ build_new_container Login Succeeded! Checking write permission for jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 Setting build argument NUM_PROCS=32 [1/2] STEP 1/14: FROM jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger:spack_psmp_4814891b4c9414be AS build_cp2k Trying to pull jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger:spack_psmp_4814891b4c9414be... Getting image source signatures Copying blob sha256:5ded7801b8122c8cdfae4a881c86d653c098ac93d7888ccc49e053d8d347674d Copying blob sha256:43ecc038e237fa1688130f457beeeee31771092db1ff3c243c375301bc6ded0a Copying blob sha256:d5a9020199294e034258361b4ae54e04aeb8760418665d141c7ad51ee106bc32 Copying blob sha256:bf5f28e7ee4cfcc41f11f281792afddf3806503f7eb13bfdd1d161893865d54c Copying blob sha256:08dfe48211513250f4e49868cea7bde6247a9189a9f474856ba57dc92a286128 Copying blob sha256:7ac63c173d4dcf85733b67aac7a79c3864113814e7d2205e0f9b2ffabd363c16 Copying blob sha256:df0c106926bca146ec45f03a656778bb70648a8598b4a42c0e0b9de79d92e42c Copying config sha256:ddc637d5369bfafac966a7b28cab82f689164444ac60845278e083c7b085ee79 Writing manifest to image destination [1/2] STEP 2/14: ENV CUDA_HOME=/usr/local/cuda --> 0c85fe2dcabf [1/2] STEP 3/14: ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}" --> 4db813d4fb4b [1/2] STEP 4/14: ARG NUM_PROCS --> 3c85f29cb8a1 [1/2] STEP 5/14: ENV NUM_PROCS=${NUM_PROCS:-32} --> 90f641498478 [1/2] STEP 6/14: ARG FEATURE_FLAGS --> 60129bd96ae0 [1/2] STEP 7/14: ENV FEATURE_FLAGS=${FEATURE_FLAGS:-} --> 99e8ec855fb9 [1/2] STEP 8/14: WORKDIR /opt/cp2k --> d61c0e445643 [1/2] STEP 9/14: COPY ./CMakeLists.txt ./CMakePresets.json ./ --> f2c9fdea7e5f [1/2] STEP 10/14: COPY ./cmake ./cmake --> ca579c59a227 [1/2] STEP 11/14: COPY ./data ./data --> a2ff9d6e091a [1/2] STEP 12/14: COPY ./src ./src --> 051e67c29ffe [1/2] STEP 13/14: COPY ./tools/build_utils ./tools/build_utils --> fdc0c65663ca [1/2] STEP 14/14: RUN ./make_cp2k.sh -cray -cv ${CP2K_VERSION} -uc no -j${NUM_PROCS} ${FEATURE_FLAGS} make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 26.04.1 LTS" NAME="Ubuntu" VERSION_ID="26.04" VERSION="26.04.1 LTS (Resolute Raccoon)" VERSION_CODENAME=resolute ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=resolute LOGO=ubuntu-logo INFO: Using bash version 5.3.9(1)-release INFO: Found Python 3.14.4 INFO: DLA-Future does not work with MPICH yet and is disabled BUILD_DEPS = if_needed BUILD_DEPS_ONLY = no BUILD_PATH = /opt/cp2k BUILD_SHARED_LIBS = ON CHECK_CONVENTIONS = no CMAKE_PRESET = native-gnu-x86_64 CP2K_BUILD_TYPE = Release CP2K_REVISION = unknown CP2K_VERSION = psmp CRAY = yes DEPS_BUILD_TYPE = Release GCC_VERSION = auto GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 4 (packages are built by spack concurrently) NUM_PROCS = 64 (processes) Physical cores = 128 (host view) REBUILD_CP2K = no RUN_BENCHMARK = no RUN_TEST = no TEST_ASE = no TEST_COVERAGE = no TEST_GROMACS = no USE_CACHE = no USE_EXTERNALS = no USE_OPENCL = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = /usr/local/cuda/lib64:/usr/local/cuda/lib64: PATH = /usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_DLAF=OFF WARNING: The requested number of processes (64) is larger than the detected number of CPU cores (32) total used free shared buff/cache available Mem: 502Gi 96Gi 405Gi 79Gi 85Gi 406Gi Swap: 0B 0B 0B real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 2059002 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 1048576 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) unlimited virtual memory (kbytes, -v) unlimited file locks (-x) unlimited cp2k_env ==> In environment cp2k_env Re-run cmake no build system arguments -- The Fortran compiler identification is GNU 15.2.0 -- The C compiler identification is GNU 15.2.0 -- The CXX compiler identification is GNU 15.2.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "2.5.1") -- Found Python: /opt/cp2k/spack/spack/opt/spack/view/bin/python3 (found version "3.14.4") found components: Interpreter -- Found MPI_C: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/include -- Found Blas: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/lib/libopenblas.so -- Found Lapack: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.002-2gqitiz5jodwztks4wernfe3nacd32ze/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Found CPU Libxc (7.1.2) -- BLAS_LIBRARIES Not Given: Will Perform Search -- Checking if OpenMP is GNU -- Checking if OpenMP is GNU -- YES -- Could NOT find IntelMKL (missing: IntelMKL_LIBRARIES IntelMKL_INCLUDE_DIR lp64) -- Could NOT find IBMESSL (missing: IBMESSL_LIBRARIES IBMESSL_INCLUDE_DIR lp64) -- Could NOT find BLIS (missing: BLIS_LIBRARIES BLIS_INCLUDE_DIR lp64) -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- HIGHFIVE 2.10.1: (Re)Detecting Highfive dependencies (HIGHFIVE_USE_INSTALL_DEPS=NO) -- Found HDF5: hdf5-shared (found version "2.2.0") CMake Warning at spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveTargetDeps.cmake:34 (message): Parallel HDF5 requested but libhdf5 doesnt support it Call Stack (most recent call first): spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveConfig.cmake:93 (include) /usr/share/cmake-4.2/Modules/CMakeFindDependencyMacro.cmake:93 (find_package) /usr/share/cmake-4.2/Modules/CMakeFindDependencyMacro.cmake:125 (__find_dependency_common) spack/spack/opt/spack/view/lib/cmake/gauxc/gauxc-config.cmake:74 (find_dependency) CMakeLists.txt:715 (find_package) -- Found Torch: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-jqjgwt35mnfnqp7y4k4wt74vqduw5tlm/lib/python3.14/site-packages/torch/lib/libtorch.so -- Found nlohmann_json: /opt/cp2k/spack/spack/opt/spack/view/share/cmake/nlohmann_json/nlohmann_jsonConfig.cmake (found version "3.12.0") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found Blas: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found LibVORI: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-mpt6xjsvb76xa3prmrgaygqb5tgyiyvv/include -- Found LibFCI: /opt/cp2k/spack/spack/opt/spack/view/lib/libfci.so -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: shared) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k/spack/spack/opt/spack/view/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k/spack/spack/opt/spack/view/lib/libxc.so (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k/spack/spack/opt/spack/view/lib/libsymspg.so -- Found HDF5: hdf5-shared (found version "2.2.0") found components: C -- Found MPI: TRUE (found version "5.0") found components: C -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/simple-dftd3-1.4.0-mlgi5hv5x5janmn6j4kpr4losxj5uz7v/lib/libs-dftd3.so -- Found BLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k/spack/spack/opt/spack/view/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.1-grwqt22yg5mppare3dzsgv2vt4c2qn6o/include -- Torch setting CMAKE_CXX_STANDARD to 20 -- Checking for modules 'mclf;mcl' -- Package 'mclf' not found -- Package 'mcl' not found -- Found MiMiC: True -- Found HDF5: hdf5-shared (found version "2.2.0") -- Found ADIOS2: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/adios2/adios2-config.cmake (found version "2.12.1") found components: CXX MPI -- Checking for module 'trexio' -- Package 'trexio' not found -- Found TrexIO: /opt/cp2k/spack/spack/opt/spack/view/include -- Checking for module 'gmpxx' -- Found gmpxx, version 6.3.0 -- Checking for module 'gmp' -- Found gmp, version 6.3.0 -- Found GMPXX: /opt/cp2k/spack/spack/opt/spack/view/include -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f2008-findloc -- Performing Test f2008-findloc - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.34-wzfvfehn63yfbf2ypzsuosjfzggfmowr/lib/libopenblas.so - FFTW3 - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-mpt6xjsvb76xa3prmrgaygqb5tgyiyvv/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-mpt6xjsvb76xa3prmrgaygqb5tgyiyvv/lib/libfftw3.so - MPI - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich-5.0.2-74au3fwet45omolivhd2wi2ilmzvwlbv/include;/opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - GauXC - Package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/gauxc - OneDFT gradient fix: OFF - Spglib - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include;$ - LibTorch - Extra CXX flags: - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-jqjgwt35mnfnqp7y4k4wt74vqduw5tlm/lib/python3.14/site-packages/torch/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-jqjgwt35mnfnqp7y4k4wt74vqduw5tlm/lib/python3.14/site-packages/torch/include/torch/csrc/api/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.13.0-jqjgwt35mnfnqp7y4k4wt74vqduw5tlm/lib/python3.14/site-packages/torch/lib/libtorch.so - HDF5 - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: hdf5-shared - OpenPMD - package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/openPMD - PLUMED - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.1-grwqt22yg5mppare3dzsgv2vt4c2qn6o/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.1-grwqt22yg5mppare3dzsgv2vt4c2qn6o/lib/libplumed.so - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include;/opt/cp2k/spack/spack/opt/spack/view/include/spla - Libraries: MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - MiMiC - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/MiMiC/ - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmclf.so;/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmcl.so - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/dftd4-4.2.0-43oxuojrdiraqhiz23tvnn6233eoggee/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/dftd4-4.2.0-43oxuojrdiraqhiz23tvnn6233eoggee/include/dftd4/GNU-15.2.0 - Libraries: - DeePMD - ACE - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/pace - Libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - LibSMEAGOL - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibFCI - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libfci.so - Libvori - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a - ELPA - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.002-2gqitiz5jodwztks4wernfe3nacd32ze/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.002-2gqitiz5jodwztks4wernfe3nacd32ze/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - TREXIO - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libtrexio.so - GreenX - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/greenx-2.2-kxupkmyufemretys56duvjzkslm4bctv/include/greenX/GNU-15.2.0/common/modules - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libGXCommon.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_minimax.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - DLA-Future - LibGint - Skala/FTorch After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/install/bin psmp -- Configuring done (9.9s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build *** Compiling CP2K *** Change Dir: '/opt/cp2k/build' Run Build Command(s): /opt/cp2k/spack/spack/opt/spack/view/bin/ninja-build -v -j 64 --quiet /opt/cp2k/src/mpiwrap/message_passing.F:75:8: 75 | USE mpi_f08 | 1 Warning: USE statement at (1) has no ONLY qualifier [-Wuse-without-only] /opt/cp2k/src/mpiwrap/message_passing.fypp:4788:27-27: 4788 | CALL MPI_Get_address(ptr, type_descriptor%base, ierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k/src/qs_operators_ao.F:88:61: 88 | INTEGER, DIMENSION(3) :: perd0 | ^~~~~ Warning: 'perd0[0]' is used uninitialized [-Wuninitialized] /opt/cp2k/src/qs_operators_ao.F:88:61: Warning: 'perd0[1]' is used uninitialized [-Wuninitialized] /opt/cp2k/src/rpa_im_time_force_types.F:171:34: 171 | END MODULE rpa_im_time_force_types | ^ note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without *** Installing CP2K *** -- Install configuration: "Release" -- Creating symlink: cp2k.popt -> cp2k.psmp SKALA_MODEL = /opt/cp2k/install/share/gauxc/onedft_models/skala-1.1-rev1.fun LD_LIBRARY_PATH = "/opt/cp2k/install/lib:/opt/cp2k/spack/spack/opt/spack/view/lib64:/opt/cp2k/spack/spack/opt/spack/view/lib:/usr/local/cuda/lib64:.:/opt/cp2k/spack/spack/opt/spack/view/lib/python3.14/site-packages/torch/lib:/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC" *** A regression test run can be launched with podman run -it --rm run_tests *** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with podman run -it --rm mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp --> 2913158b6e18 [2/2] STEP 1/14: FROM ubuntu:26.04 AS install_cp2k Resolved "ubuntu" as an alias (/etc/containers/registries.conf.d/000-shortnames.conf) Trying to pull docker.io/library/ubuntu:26.04... Getting image source signatures Copying blob sha256:06ad70e463aa4a17833d00d6d5d346c895ebb66fee637eefd67024dc6cdc2f1c Copying blob sha256:4e07a0f12b2c009f98326fa391e869bd52fc63728c482400af6cb752bc16744b Copying config sha256:6e92c4fd8dfdf7276d56743a65002a91c9eb35dbe7af327e6c85bd204b646156 Writing manifest to image destination [2/2] STEP 2/14: RUN apt-get update -qq && apt-get install -qq --no-install-recommends g++ gcc gfortran python3 && rm -rf /var/lib/apt/lists/* debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8, line 62.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (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 ... 7789 files and directories currently installed.) Preparing to unpack .../libexpat1_2.7.4-1ubuntu0.2_amd64.deb ... Unpacking libexpat1:amd64 (2.7.4-1ubuntu0.2) ... Selecting previously unselected package libpython3.14-minimal:amd64. Preparing to unpack .../libpython3.14-minimal_3.14.4-1ubuntu0.2_amd64.deb ... Unpacking libpython3.14-minimal:amd64 (3.14.4-1ubuntu0.2) ... 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(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 ... 8143 files and directories currently installed.) Preparing to unpack .../00-python3-minimal_3.14.3-0ubuntu2_amd64.deb ... Unpacking python3-minimal (3.14.3-0ubuntu2) ... Selecting previously unselected package media-types. Preparing to unpack .../01-media-types_14.0.0build1_all.deb ... Unpacking media-types (14.0.0build1) ... Selecting previously unselected package netbase. Preparing to unpack .../02-netbase_6.5build1_all.deb ... 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Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.3-4) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../07-libsqlite3-0_3.46.1-9ubuntu0.3_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.46.1-9ubuntu0.3) ... Selecting previously unselected package libpython3.14-stdlib:amd64. Preparing to unpack .../08-libpython3.14-stdlib_3.14.4-1ubuntu0.2_amd64.deb ... Unpacking libpython3.14-stdlib:amd64 (3.14.4-1ubuntu0.2) ... 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(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 ... 9174 files and directories currently installed.) Preparing to unpack .../00-python3_3.14.3-0ubuntu2_amd64.deb ... Unpacking python3 (3.14.3-0ubuntu2) ... Selecting previously unselected package libatomic1:amd64. Preparing to unpack .../01-libatomic1_16-20260322-1ubuntu1_amd64.deb ... Unpacking libatomic1:amd64 (16-20260322-1ubuntu1) ... Selecting previously unselected package libjansson4:amd64. 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Unpacking rpcsvc-proto (1.4.3-1build1) ... Selecting previously unselected package libc6-dev:amd64. Preparing to unpack .../36-libc6-dev_2.43-2ubuntu2.4_amd64.deb ... Unpacking libc6-dev:amd64 (2.43-2ubuntu2.4) ... Selecting previously unselected package libstdc++-15-dev:amd64. Preparing to unpack .../37-libstdc++-15-dev_15.2.0-16ubuntu1_amd64.deb ... Unpacking libstdc++-15-dev:amd64 (15.2.0-16ubuntu1) ... Selecting previously unselected package g++-15-x86-64-linux-gnu. Preparing to unpack .../38-g++-15-x86-64-linux-gnu_15.2.0-16ubuntu1_amd64.deb ... Unpacking g++-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Selecting previously unselected package g++-15. Preparing to unpack .../39-g++-15_15.2.0-16ubuntu1_amd64.deb ... Unpacking g++-15 (15.2.0-16ubuntu1) ... Selecting previously unselected package g++-x86-64-linux-gnu. Preparing to unpack .../40-g++-x86-64-linux-gnu_4%3a15.2.0-5ubuntu1_amd64.deb ... Unpacking g++-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Selecting previously unselected package g++. Preparing to unpack .../41-g++_4%3a15.2.0-5ubuntu1_amd64.deb ... Unpacking g++ (4:15.2.0-5ubuntu1) ... Selecting previously unselected package libgfortran5:amd64. Preparing to unpack .../42-libgfortran5_16-20260322-1ubuntu1_amd64.deb ... Unpacking libgfortran5:amd64 (16-20260322-1ubuntu1) ... Selecting previously unselected package libgfortran-15-dev:amd64. Preparing to unpack .../43-libgfortran-15-dev_15.2.0-16ubuntu1_amd64.deb ... Unpacking libgfortran-15-dev:amd64 (15.2.0-16ubuntu1) ... Selecting previously unselected package gfortran-15-x86-64-linux-gnu. Preparing to unpack .../44-gfortran-15-x86-64-linux-gnu_15.2.0-16ubuntu1_amd64.deb ... Unpacking gfortran-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Selecting previously unselected package gfortran-15. Preparing to unpack .../45-gfortran-15_15.2.0-16ubuntu1_amd64.deb ... Unpacking gfortran-15 (15.2.0-16ubuntu1) ... Selecting previously unselected package gfortran-x86-64-linux-gnu. Preparing to unpack .../46-gfortran-x86-64-linux-gnu_4%3a15.2.0-5ubuntu1_amd64.deb ... Unpacking gfortran-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Selecting previously unselected package gfortran. Preparing to unpack .../47-gfortran_4%3a15.2.0-5ubuntu1_amd64.deb ... Unpacking gfortran (4:15.2.0-5ubuntu1) ... Setting up media-types (14.0.0build1) ... Setting up libsqlite3-0:amd64 (3.46.1-9ubuntu0.3) ... Setting up binutils-common:amd64 (2.46-3ubuntu2) ... Setting up libsframe3:amd64 (2.46-3ubuntu2) ... Setting up linux-libc-dev:amd64 (7.0.0-38.38) ... Setting up libctf-nobfd0:amd64 (2.46-3ubuntu2) ... Setting up libgomp1:amd64 (16-20260322-1ubuntu1) ... Setting up libjansson4:amd64 (2.14-2build4) ... Setting up tzdata (2026c-0ubuntu0.26.04.1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Current default time zone: 'Etc/UTC' Local time is now: Wed Oct 7 00:49:27 UTC 2026. Universal Time is now: Wed Oct 7 00:49:27 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up rpcsvc-proto (1.4.3-1build1) ... Setting up libmpfr6:amd64 (4.2.2-3) ... Setting up libquadmath0:amd64 (16-20260322-1ubuntu1) ... Setting up libmpc3:amd64 (1.3.1-3) ... Setting up libatomic1:amd64 (16-20260322-1ubuntu1) ... Setting up libgfortran5:amd64 (16-20260322-1ubuntu1) ... Setting up libubsan1:amd64 (16-20260322-1ubuntu1) ... Setting up libffi8:amd64 (3.5.2-4) ... Setting up libhwasan0:amd64 (16-20260322-1ubuntu1) ... Setting up libasan8:amd64 (16-20260322-1ubuntu1) ... Setting up netbase (6.5build1) ... Setting up libtsan2:amd64 (16-20260322-1ubuntu1) ... Setting up libbinutils:amd64 (2.46-3ubuntu2) ... Setting up libisl23:amd64 (0.27-1build1) ... Setting up libc-dev-bin (2.43-2ubuntu2.4) ... Setting up gcc-15-base:amd64 (15.2.0-16ubuntu1) ... Setting up readline-common (8.3-4) ... Setting up libcc1-0:amd64 (16-20260322-1ubuntu1) ... Setting up liblsan0:amd64 (16-20260322-1ubuntu1) ... Setting up libitm1:amd64 (16-20260322-1ubuntu1) ... Setting up libctf0:amd64 (2.46-3ubuntu2) ... Setting up libgcc-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up cpp-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libgfortran-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up libgprofng0:amd64 (2.46-3ubuntu2) ... Setting up libreadline8t64:amd64 (8.3-4) ... Setting up cpp-15 (15.2.0-16ubuntu1) ... Setting up libc6-dev:amd64 (2.43-2ubuntu2.4) ... Setting up binutils-x86-64-linux-gnu (2.46-3ubuntu2) ... Setting up cpp-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libpython3.14-stdlib:amd64 (3.14.4-1ubuntu0.2) ... Setting up binutils (2.46-3ubuntu2) ... Setting up gcc-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up gcc-15 (15.2.0-16ubuntu1) ... Setting up libstdc++-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up cpp (4:15.2.0-5ubuntu1) ... Setting up python3.14 (3.14.4-1ubuntu0.2) ... Setting up libpython3-stdlib:amd64 (3.14.3-0ubuntu2) ... Setting up gfortran-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up g++-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up gcc-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up python3 (3.14.3-0ubuntu2) ... running python rtupdate hooks for python3.14... running python post-rtupdate hooks for python3.14... Setting up gfortran-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up gcc (4:15.2.0-5ubuntu1) ... Setting up g++-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up g++-15 (15.2.0-16ubuntu1) ... Setting up gfortran-15 (15.2.0-16ubuntu1) ... Setting up gfortran (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) does not exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) does not exist Setting up g++ (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) does not exist Processing triggers for libc-bin (2.43-2ubuntu2.4) ... --> 764452b034eb [2/2] STEP 3/14: WORKDIR /opt/cp2k --> 61d9f6eed414 [2/2] STEP 4/14: COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack --> 160676ada3a0 [2/2] STEP 5/14: COPY --from=build_cp2k /opt/cp2k/install ./install --> 4ae052a4b8d0 [2/2] STEP 6/14: COPY ./tests ./tests --> cbe38869e4a0 [2/2] STEP 7/14: COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks --> fa97b179d1ad [2/2] STEP 8/14: COPY ./benchmarks/CI ./benchmarks/CI --> 83d7e4b4a266 [2/2] STEP 9/14: COPY ./ci ./ci --> 0b3dfdbe309c [2/2] STEP 10/14: COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf --> 918e469c76de [2/2] STEP 11/14: RUN ldconfig --> 7d79ea85aab9 [2/2] STEP 12/14: WORKDIR /mnt --> eea550fbdfbf [2/2] STEP 13/14: ENTRYPOINT ["/opt/cp2k/install/bin/launch"] --> 21aada10b9b1 [2/2] STEP 14/14: CMD ["cp2k", "--help", "--version"] [2/2] COMMIT jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 --> 1b37197e395c [Warning] one or more build args were not consumed: [CSCS_REGISTRY_PATH] Successfully tagged jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 1b37197e395c0a57d697d32089f479a5c70a892db96ee81809c2e00e753eefcf Getting image source signatures Copying blob sha256:9572ca236522b1e90df75ba9e0813ba26dc6325c1e94216036277f69a7c2842e Copying blob sha256:f98d83061adc18abc1ffea46400be62b16d3da85c4e28563a97b3ff4cf7cca14 Copying blob sha256:2c6e69ba82e7e4d0553475b2239b57e0df1e73656667327a1ddec5634f6eedf5 Copying blob sha256:af4b089bdf7e42edba96b510870e4702be52fc5bf0fa9351fe259b2eeccbbe11 Copying blob sha256:f6e0e88dd8e11c81dba77d657b271e1ed7c33882e8f4dfaa7768cbaee94d94fc Copying blob sha256:2070f1be049a9898f8af9bf36987e1af2e4b7d64621527f291e6d1b393580e73 Copying blob sha256:dc0658f2cf7278adba9d91da4132133b2c9364a615990d5348a2290848197628 Copying blob sha256:ca5ee73bc08b9aabf0ee51dc274ab2485815bb7619890e2ae5f936117635e2c1 Copying blob sha256:e4ccd1a0c5eda6f4fdf5716df17fc545a5f6cd2944b41c5f17b4f5a3f86c5577 Copying blob sha256:74d7501bdaef0d41f134eab8df8d5a82c6e22271150caecee147250d0c06eee8 Copying blob sha256:08c19031aa200610abd8b8b1fed7744c2735f458442207064c6bbde4e4542db9 Copying config sha256:1b37197e395c0a57d697d32089f479a5c70a892db96ee81809c2e00e753eefcf Writing manifest to image destination section_end:1791334312:step_script section_start:1791334312:after_script Running after_script Running after script... $ podman images REPOSITORY TAG IMAGE ID CREATED SIZE jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger spack_psmp_62fc84e5 1b37197e395c 25 seconds ago 3.69 GB 2913158b6e18 3 minutes ago 12 GB jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/base/cp2k_eiger spack_psmp_4814891b4c9414be ddc637d5369b 15 minutes ago 9.16 GB docker.io/library/ubuntu 26.04 6e92c4fd8dfd 9 days ago 112 MB $ podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME} Getting image source signatures Copying blob sha256:9572ca236522b1e90df75ba9e0813ba26dc6325c1e94216036277f69a7c2842e Copying blob sha256:f98d83061adc18abc1ffea46400be62b16d3da85c4e28563a97b3ff4cf7cca14 Copying blob sha256:f6e0e88dd8e11c81dba77d657b271e1ed7c33882e8f4dfaa7768cbaee94d94fc Copying blob sha256:2c6e69ba82e7e4d0553475b2239b57e0df1e73656667327a1ddec5634f6eedf5 Copying blob sha256:2070f1be049a9898f8af9bf36987e1af2e4b7d64621527f291e6d1b393580e73 Copying blob sha256:af4b089bdf7e42edba96b510870e4702be52fc5bf0fa9351fe259b2eeccbbe11 Copying blob sha256:dc0658f2cf7278adba9d91da4132133b2c9364a615990d5348a2290848197628 Copying blob sha256:ca5ee73bc08b9aabf0ee51dc274ab2485815bb7619890e2ae5f936117635e2c1 Copying blob sha256:e4ccd1a0c5eda6f4fdf5716df17fc545a5f6cd2944b41c5f17b4f5a3f86c5577 Copying blob sha256:74d7501bdaef0d41f134eab8df8d5a82c6e22271150caecee147250d0c06eee8 Copying blob sha256:08c19031aa200610abd8b8b1fed7744c2735f458442207064c6bbde4e4542db9 Copying config sha256:1b37197e395c0a57d697d32089f479a5c70a892db96ee81809c2e00e753eefcf Writing manifest to image destination section_end:1791334352:after_script section_start:1791334352:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791334352:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ REGRESSION TEST CP2K EIGER ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 18.10.0 (ac71f4d8) on f7t-runner hY7owqPdK, system ID: s_74699fmrsxxb section_start:1791334655:prepare_executor Preparing the "custom" executor Getting an allocation for this job on eiger. This may take some time... Submitting job to eiger with nodehour accounting on "g90". All SBATCH options are: ['#SBATCH --constraint=mc', '#SBATCH --nodes=1', '#SBATCH --ntasks=128', '#SBATCH --time=60', '#SBATCH -vv', '#SBATCH --account=g90'] Submitted job successfully to SLURM queue. Waiting for job to start. jobid=8187230 directory=/ritom/scratch/cscs/mkrack/gitlab-runner/firecrest/16985084707 Job is not pending anymore. Allocated node(s): nid001391 It took 7 seconds to allocate a job. Using Custom executor with driver Firecrest runner - Mode: baremetal v0.4.0... section_end:1791334665:prepare_executor section_start:1791334665:prepare_script Preparing environment Running on nid001391... section_end:1791334666:prepare_script section_start:1791334666:get_sources Getting source from Git repository Gitaly correlation ID: a468f3d5dc798628-ZRH Fetching changes with git depth set to 20... Initialized empty Git repository in /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/.git/ Created fresh repository. Checking out 62fc84e5 as detached HEAD (ref is master)... Skipping Git submodules setup section_end:1791334742:get_sources section_start:1791334742:step_script Executing "step_script" stage of the job script WARNING: Starting with version 17.0 the 'build_script' stage will be replaced with 'step_script': https://gitlab.com/groups/gitlab-org/-/epics/6112 >>>> /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/script_089d9f0b-96d8-4119-905f-f70dcd2d6e48 $ git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n" CommitSHA: 62fc84e58f49265ca62379294e45ab097b6c606b CommitTime: 2026-10-06 22:37:47 +0200 CommitAuthor: Matthias Krack CommitSubject: Set HDF5_DO_MPI_FILE_SYNC=0 in CSCS CI psmp tests (#6197) $ podman run --env HDF5_DO_MPI_FILE_SYNC --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true Trying to pull docker.io/mkrack/cp2k_eiger:spack_psmp... Getting image source signatures Copying blob sha256:fa644e4bf14e916a6a4ae24dd6330abdc318715521164e7931528cabb622b3b6 Copying blob sha256:4e07a0f12b2c009f98326fa391e869bd52fc63728c482400af6cb752bc16744b Copying blob sha256:193e9b51341fe7f5af7ac75e03bbc98f08b5124bab37db8d7f18a2e5852afca1 Copying blob sha256:dde8ab12a195ce2ced06b305087596594149a9948637a7259388c83289fe1d99 Copying blob sha256:06ad70e463aa4a17833d00d6d5d346c895ebb66fee637eefd67024dc6cdc2f1c Copying blob sha256:addfcc58acd2aabf31dfb515859adc8a725ba555677f0205ae6bec8727872aa0 Copying blob sha256:e83575097c1728f04246c288303a555e9314c1bac02d47e9469258e437733cc8 Copying blob sha256:c0c10bacd0f67796282ad9474a0411e461773732d0420c0fd793ef8556b86b42 Copying blob sha256:6715bd4698b4b6f07553ff03c200bd34ccc119cfaa76e0434a0419dc65290e6c Copying blob sha256:0fe9c36fe27b0480b402d8ff8f1a508021bf9447f65d7a352f6ea98161d41e6a Copying blob sha256:89ce9234be3e67538928db02634ffc188b9fb37b6ab2cbe8ed1ec4ce1482bf16 Copying config sha256:1b37197e395c0a57d697d32089f479a5c70a892db96ee81809c2e00e753eefcf Writing manifest to image destination *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 32 Timeout [s]: 150 Work base dir: /mnt/regtesting/TEST-2026-10-07_00-59-28 MPI exec: mpiexec -n {N} -bind-to none Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False Binary dir: /opt/cp2k/install/bin CP2K data dir: /opt/cp2k/install/share/cp2k/data VERSION: psmp Flags: omp,libint,fftw3,libxc,libxc_gpu,gauxc,gauxc_mpi,gauxc_onedft,gauxc_host,skala,elpa,parallel,scalapack,mpi_f08,cosma,ace,deepmd,libxs,libxsmm,plumed2,spglib,openblas,libdftd4,s_dftd3,mctc-lib,tblite,sirius,libvori,libbqb,libtorch,mimic,libvdwxc,hdf5,trexio,libfci,libsmeagol,greenx,openpmd ------------------------------------------------------------------------ Copying test files ... done Skipping QMMM/QS/regtest-mpi because its requirements are not satisfied. Skipping QS/regtest-libgint because its requirements are not satisfied. Skipping MIMIC/regtest-qmmm because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping QS/regtest-dlaf because its requirements are not satisfied. Skipping QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping QS/regtest-gauxc-cuda because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Skipping QS/regtest-skala-cuda because its requirements are not satisfied. Skipping Fist/regtest-opt-cell-angles because its requirements are not satisfied. Skipping QS/regtest-gauxc-gradients because its requirements are not satisfied. Launched 538 test directories and 32 worker... >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/grid_unittest grid_unittest - OK ( 0.31 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/grid_unittest (1 of 538) done in 0.31 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.34 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gx_ac_unittest (2 of 538) done in 0.34 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/cell_opt_utils_unittest cell_opt_utils_unittest - OK ( 0.49 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/cell_opt_utils_unittest (3 of 538) done in 0.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/orbital_transformation_matrices_unittest orbital_transformation_matrices_unittest - OK ( 0.50 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/orbital_transformation_matrices_unittest (4 of 538) done in 0.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/cell_types_unittest cell_types_unittest - OK ( 0.50 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/cell_types_unittest (5 of 538) done in 0.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_ot_minimizer_unittest qs_ot_minimizer_unittest - OK ( 0.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_ot_minimizer_unittest (6 of 538) done in 0.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/kpoint_smearing_unittest kpoint_smearing_unittest - OK ( 0.50 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/kpoint_smearing_unittest (7 of 538) done in 0.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/low_rank_preconditioner_unittest low_rank_preconditioner_unittest - OK ( 0.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/low_rank_preconditioner_unittest (8 of 538) done in 0.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_snapshot_unittest topology_snapshot_unittest - OK ( 0.55 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_snapshot_unittest (9 of 538) done in 0.55 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_symmetry_unittest topology_symmetry_unittest - OK ( 0.50 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_symmetry_unittest (10 of 538) done in 0.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_fod_unittest qs_fod_unittest - OK ( 0.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_fod_unittest (11 of 538) done in 0.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_wilson_unittest topology_wilson_unittest - OK ( 0.56 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_wilson_unittest (12 of 538) done in 0.56 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/memory_utilities_unittest (13 of 538) done in 0.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gemm_square_unittest (14 of 538) done in 0.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_curvature_unittest topology_curvature_unittest - OK ( 0.61 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/topology_curvature_unittest (15 of 538) done in 0.61 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/kpsym_unittest kpsym_unittest - OK ( 0.81 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/kpsym_unittest (16 of 538) done in 0.81 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/ot_covariant_preconditioner_unittest ot_covariant_preconditioner_unittest - OK ( 0.84 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/ot_covariant_preconditioner_unittest (17 of 538) done in 0.84 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_charge_mixing_unittest qs_charge_mixing_unittest - OK ( 0.89 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_charge_mixing_unittest (18 of 538) done in 0.89 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gapw_1c_basis_unittest gapw_1c_basis_unittest - OK ( 0.87 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gapw_1c_basis_unittest (19 of 538) done in 0.87 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/kpoint_lattice_fft_unittest kpoint_lattice_fft_unittest - OK ( 0.84 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/kpoint_lattice_fft_unittest (20 of 538) done in 0.84 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gapw_background_unittest gapw_background_unittest - OK ( 0.93 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/gapw_background_unittest (21 of 538) done in 0.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.86 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/parallel_rng_types_unittest (22 of 538) done in 0.86 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/message_passing_thread_unittest message_passing_thread_unittest - OK ( 0.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/message_passing_thread_unittest (23 of 538) done in 0.92 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/xc_semilocal_unittest xc_semilocal_unittest - OK ( 1.06 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/xc_semilocal_unittest (24 of 538) done in 1.06 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 1.05 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/dbt_tas_unittest (25 of 538) done in 1.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_ot_complex_ref_unittest qs_ot_complex_ref_unittest - OK ( 1.03 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/qs_ot_complex_ref_unittest (26 of 538) done in 1.03 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/atom_upf_unittest atom_upf_unittest - OK ( 1.09 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/atom_upf_unittest (27 of 538) done in 1.09 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/upf_local_integrals_unittest upf_local_integrals_unittest - OK ( 1.43 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/upf_local_integrals_unittest (28 of 538) done in 1.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/upf_projector_integrals_unittest upf_projector_integrals_unittest - OK ( 1.55 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/upf_projector_integrals_unittest (29 of 538) done in 1.55 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/dbt_unittest dbt_unittest - OK ( 1.94 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/dbt_unittest (30 of 538) done in 1.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/quadratic_pseudospectrum_unittest quadratic_pseudospectrum_unittest - OK ( 0.40 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/quadratic_pseudospectrum_unittest (31 of 538) done in 0.40 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/pw_unittest pw_unittest - OK ( 0.71 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/pw_unittest (32 of 538) done in 0.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/nequip_unittest nequip_unittest - OK ( 2.63 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/nequip_unittest (33 of 538) done in 2.63 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.71 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/libcp2k_unittest (34 of 538) done in 2.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-deepmd deepmd_water.inp -17.26675259 OK ( 1.68 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-deepmd (35 of 538) done in 1.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-openpmd H2O-geo-ot-lumo-all-openpmd.inp -17.11058846 OK ( 2.91 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-openpmd (36 of 538) done in 2.91 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.08 sec) MgCl2.inp -9.392185995 OK ( 0.07 sec) MgF.inp -4.613693406 OK ( 0.07 sec) MgF2.inp -8.645705675 OK ( 0.07 sec) MgH2.inp -1.912928207 OK ( 0.07 sec) MnF2.inp -10.55941379 OK ( 0.08 sec) MnO.inp -5.860765651 OK ( 0.06 sec) MnO2.inp -9.256742514 OK ( 0.06 sec) MnO3F.inp -16.68435911 OK ( 0.09 sec) MnO4-.inp -17.54195827 OK ( 0.10 sec) MnS.inp -5.927588246 OK ( 0.08 sec) MoCO6.inp -34.62984594 OK ( 0.07 sec) MoF3.inp -13.93667354 OK ( 0.07 sec) MoH.inp -2.594110357 OK ( 0.08 sec) MoO2.inp -8.770567595 OK ( 0.08 sec) MoO3.inp -12.15282653 OK ( 0.10 sec) N2.inp -5.781576296 OK ( 0.09 sec) N2H2.inp -6.878742352 OK ( 0.07 sec) N2H4.inp -8.019588617 OK ( 0.09 sec) N4.inp -11.52978573 OK ( 0.08 sec) Na2O.inp -4.16835528 OK ( 0.07 sec) Na2S.inp -4.200485931 OK ( 0.07 sec) Na3N.inp -4.296003567 OK ( 0.12 sec) Na3P.inp -3.615997303 OK ( 0.11 sec) NaCl.inp -4.748895885 OK ( 0.14 sec) NaF.inp -4.410575606 OK ( 0.10 sec) NaH.inp -1.020505637 OK ( 0.10 sec) NbF3.inp -13.47945414 OK ( 0.17 sec) NbO.inp -5.016625981 OK ( 0.09 sec) NbO2.inp -8.318356431 OK ( 0.08 sec) NbO2F.inp -12.24306143 OK ( 0.11 sec) NF3.inp -14.42165224 OK ( 0.11 sec) NH3.inp -4.573559477 OK ( 0.06 sec) NH4F.inp -9.002414998 OK ( 0.06 sec) NiCl2.inp -12.54409984 OK ( 0.06 sec) NiCO4.inp -25.45727309 OK ( 0.08 sec) NiF2.inp -11.72439306 OK ( 0.07 sec) NiF3.inp -15.6461536 OK ( 0.13 sec) NiO.inp -7.111157404 OK ( 0.07 sec) NiS.inp -7.175456346 OK ( 0.07 sec) OF2.inp -10.87932702 OK ( 0.08 sec) OsCO5.inp -30.07986306 OK ( 0.07 sec) OsO2.inp -9.598556425 OK ( 0.08 sec) OsO3.inp -12.96206395 OK ( 0.09 sec) OsO4.inp -16.31898419 OK ( 0.10 sec) OsOF5.inp -26.04980911 OK ( 0.09 sec) P2.inp -4.742227328 OK ( 0.08 sec) PbF3.inp -13.99270027 OK ( 0.08 sec) PbH4.inp -4.71178263 OK ( 0.08 sec) PbO.inp -5.619868993 OK ( 0.07 sec) PbO2.inp -8.79035177 OK ( 0.06 sec) PdCO4.inp -25.57081422 OK ( 0.10 sec) PdF.inp -7.938379429 OK ( 0.08 sec) PdO2.inp -10.44545656 OK ( 0.13 sec) PF3.inp -14.04568251 OK ( 0.11 sec) PF5.inp -21.83858772 OK ( 0.10 sec) PH3.inp -4.100332254 OK ( 0.10 sec) PLi3.inp -3.486076999 OK ( 0.08 sec) PtCO4.inp -25.71682795 OK ( 0.10 sec) PtO.inp -7.355280342 OK ( 0.11 sec) PtO2.inp -10.64484082 OK ( 0.09 sec) RbF.inp -4.351287738 OK ( 0.07 sec) RbH.inp -1.004375511 OK ( 0.09 sec) RbO.inp -3.628295806 OK ( 0.12 sec) ReH.inp -3.282312805 OK ( 0.10 sec) ReO.inp -6.026263145 OK ( 0.11 sec) ReO2.inp -9.393111543 OK ( 0.11 sec) ReO3.inp -12.73387315 OK ( 0.09 sec) ReO3F.inp -16.77291174 OK ( 0.10 sec) RhF.inp -7.650334799 OK ( 0.13 sec) RhF4.inp -19.36967113 OK ( 0.13 sec) RhF6.inp -27.25185138 OK ( 0.11 sec) RhO.inp -6.979141996 OK ( 0.08 sec) RuCO5.inp -30.29811076 OK ( 0.08 sec) RuF.inp -7.062978907 OK ( 0.10 sec) RuO.inp -6.424292147 OK ( 0.12 sec) RuO2.inp -9.841781632 OK ( 0.10 sec) RuO4.inp -16.44658402 OK ( 0.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m3 (37 of 538) done in 7.11 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.08 sec) S5.inp -16.27446853 OK ( 0.07 sec) SbCl6-.inp -29.94137833 OK ( 0.08 sec) SbF.inp -6.379006322 OK ( 0.07 sec) SbF3.inp -14.27170662 OK ( 0.08 sec) SbH3.inp -4.311311563 OK ( 0.08 sec) SbO2.inp -9.012729854 OK ( 0.07 sec) ScCl3.inp -14.14482158 OK ( 0.07 sec) ScF3.inp -12.9695743 OK ( 0.08 sec) ScH3.inp -3.007556259 OK ( 0.07 sec) ScO.inp -4.374475829 OK ( 0.08 sec) Se8.inp -26.18477064 OK ( 0.08 sec) SeH2.inp -4.339622909 OK ( 0.07 sec) SeO.inp -6.446075974 OK ( 0.11 sec) SeO2.inp -9.723109944 OK ( 0.10 sec) SF2.inp -10.90552871 OK ( 0.09 sec) SF4.inp -18.66519814 OK ( 0.08 sec) SF6.inp -26.38166868 OK ( 0.09 sec) SiCl4.inp -19.0830335 OK ( 0.08 sec) SiF4.inp -17.36211137 OK ( 0.08 sec) SiH4.inp -4.095031345 OK ( 0.10 sec) SiO2.inp -8.284352192 OK ( 0.11 sec) SiS2.inp -8.371990036 OK ( 0.08 sec) SnF3.inp -13.93960795 OK ( 0.12 sec) SnH4.inp -4.676043058 OK ( 0.09 sec) SnO.inp -5.572611669 OK ( 0.08 sec) SnO2.inp -8.759791868 OK ( 0.08 sec) SrF.inp -4.458069909 OK ( 0.15 sec) SrF2.inp -8.500002816 OK ( 0.09 sec) SrH2.inp -1.782507741 OK ( 0.08 sec) SrO.inp -3.941307304 OK ( 0.09 sec) SrS.inp -4.010532015 OK ( 0.08 sec) TaF.inp -5.709030875 OK ( 0.08 sec) TaF3.inp -13.60116457 OK ( 0.07 sec) TaO2F.inp -12.29335022 OK ( 0.07 sec) Tc2O7.inp -28.52672408 OK ( 0.12 sec) TcO.inp -5.891748033 OK ( 0.07 sec) TcO3F.inp -16.55213878 OK ( 0.08 sec) TeF3.inp -14.68730354 OK ( 0.12 sec) TeH2.inp -4.262667262 OK ( 0.07 sec) TeO.inp -6.30446823 OK ( 0.08 sec) TeO2.inp -9.559796494 OK ( 0.08 sec) TiCl4.inp -18.96727086 OK ( 0.08 sec) TiCO4.inp -23.06285992 OK ( 0.09 sec) TiF3.inp -13.48535363 OK ( 0.10 sec) TiF4.inp -17.50181446 OK ( 0.10 sec) TiH4.inp -4.039361046 OK ( 0.07 sec) TiO.inp -4.766038462 OK ( 0.08 sec) TiO2.inp -8.196609444 OK ( 0.07 sec) TiS2.inp -8.278087397 OK ( 0.09 sec) TlCl.inp -6.197776656 OK ( 0.10 sec) TlCl3.inp -14.73857272 OK ( 0.09 sec) TlH.inp -2.412520136 OK ( 0.11 sec) TlH3.inp -3.477675459 OK ( 0.14 sec) TlO.inp -5.05567113 OK ( 0.10 sec) VH5.inp -4.723625919 OK ( 0.09 sec) VO.inp -5.02348527 OK ( 0.08 sec) VOF3.inp -16.91659417 OK ( 0.12 sec) WCO6.inp -34.89602029 OK ( 0.11 sec) WF3.inp -14.2231714 OK ( 0.10 sec) WH.inp -2.875185233 OK ( 0.11 sec) WO.inp -5.716593969 OK ( 0.10 sec) WO2.inp -9.083343814 OK ( 0.10 sec) WO3.inp -12.47595054 OK ( 0.10 sec) XeF2.inp -11.66165246 OK ( 0.11 sec) XeF4.inp -19.41968132 OK ( 0.12 sec) XeOF4.inp -22.69838737 OK ( 0.13 sec) YF.inp -5.086907324 OK ( 0.14 sec) YF3.inp -12.98296312 OK ( 0.11 sec) YO.inp -4.448124159 OK ( 0.18 sec) ZnCl2.inp -9.468954219 OK ( 0.10 sec) ZnF2.inp -8.664635271 OK ( 0.08 sec) ZnH2.inp -2.045940206 OK ( 0.09 sec) ZnMe2.inp -8.387596065 OK ( 0.12 sec) ZrF.inp -5.413869626 OK ( 0.09 sec) ZrF3.inp -13.51472072 OK ( 0.11 sec) ZrO.inp -4.814646247 OK ( 0.09 sec) ZrO2.inp -8.204712147 OK ( 0.12 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m4 (38 of 538) done in 7.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.08 sec) AgCl.inp -8.656105615 OK ( 0.07 sec) Al2O3.inp -12.29539878 OK ( 0.06 sec) Al2S3.inp -12.5374185 OK ( 0.06 sec) AlCl3.inp -14.2835809 OK ( 0.08 sec) AlF3.inp -13.06788596 OK ( 0.08 sec) AlH3.inp -3.106412075 OK ( 0.09 sec) AlN.inp -4.141534847 OK ( 0.08 sec) As4.inp -9.880813017 OK ( 0.06 sec) As4S4.inp -22.87205746 OK ( 0.09 sec) AsCl3.inp -15.43580398 OK ( 0.11 sec) AsCl6-.inp -29.81804828 OK ( 0.11 sec) AsH3.inp -4.126678762 OK ( 0.07 sec) Au2.inp -9.655921646 OK ( 0.08 sec) Au3-.inp -16.0688074 OK ( 0.14 sec) AuCl.inp -9.158110105 OK ( 0.08 sec) AuCl3.inp -17.72438631 OK ( 0.09 sec) B2H6.inp -5.980523221 OK ( 0.07 sec) B3N3H6.inp -16.38964391 OK ( 0.09 sec) B4H4.inp -7.188707797 OK ( 0.08 sec) BaF.inp -4.43964478 OK ( 0.09 sec) BaF2.inp -8.500688056 OK ( 0.12 sec) BaH2.inp -1.779303536 OK ( 0.08 sec) BaO.inp -3.948400164 OK ( 0.08 sec) BaS.inp -4.014587342 OK ( 0.11 sec) Be2F4.inp -17.35783996 OK ( 0.09 sec) Be2H4.inp -4.020034711 OK ( 0.08 sec) Be4.inp -3.044968672 OK ( 0.08 sec) BeC2H6.inp -8.345348532 OK ( 0.11 sec) BeF2O2H4.inp -17.40541152 OK ( 0.09 sec) BeH2.inp -1.982493715 OK ( 0.08 sec) BeS.inp -4.064521786 OK ( 0.07 sec) BF3.inp -13.08398342 OK ( 0.06 sec) BH3.inp -2.99198191 OK ( 0.08 sec) BH3CO.inp -8.393510446 OK ( 0.09 sec) BH3NH3.inp -7.612903825 OK ( 0.08 sec) BiCl6-.inp -29.88025576 OK ( 0.09 sec) BiF.inp -6.319637756 OK ( 0.08 sec) BiF3.inp -14.22808929 OK ( 0.11 sec) BiH3.inp -4.310727187 OK ( 0.09 sec) BiO2.inp -8.976030369 OK ( 0.10 sec) Br2.inp -7.305471219 OK ( 0.08 sec) BrCl.inp -7.933305517 OK ( 0.07 sec) BrO4-.inp -18.1438955 OK ( 0.08 sec) C2H2.inp -5.277118305 OK ( 0.09 sec) C2H3N.inp -8.708577737 OK ( 0.10 sec) C2H4.inp -6.423890202 OK ( 0.10 sec) C2H6.inp -7.582009082 OK ( 0.12 sec) C4H4.inp -10.46894372 OK ( 0.09 sec) C6H6.inp -15.95636304 OK ( 0.10 sec) CaCl2.inp -9.385169245 OK ( 0.09 sec) CaF2.inp -8.491955648 OK ( 0.10 sec) CaH2.inp -1.807855056 OK ( 0.10 sec) CdF2.inp -8.668661447 OK ( 0.09 sec) CdMe2.inp -8.400756962 OK ( 0.16 sec) CF4.inp -17.58734142 OK ( 0.10 sec) CH2O.inp -6.465899467 OK ( 0.10 sec) CH2O2.inp -9.656800663 OK ( 0.14 sec) CH3N.inp -6.689209711 OK ( 0.12 sec) CH3OH.inp -7.59482975 OK ( 0.10 sec) CH4.inp -4.357850871 OK ( 0.11 sec) Cl2.inp -8.551100291 OK ( 0.11 sec) ClF.inp -8.095206533 OK ( 0.10 sec) ClF3.inp -15.7987664 OK ( 0.09 sec) CO.inp -5.345596051 OK ( 0.08 sec) CO2.inp -8.690387504 OK ( 0.13 sec) CoCl3.inp -16.59410031 OK ( 0.08 sec) CoF2.inp -11.54744324 OK ( 0.12 sec) CoF3.inp -15.40794823 OK ( 0.16 sec) CrCl3.inp -15.13271028 OK ( 0.12 sec) CrCO6.inp -34.5761695 OK ( 0.12 sec) CrF3.inp -14.00451624 OK ( 0.07 sec) CrO3.inp -12.14640481 OK ( 0.17 sec) CS2.inp -8.592940346 OK ( 0.11 sec) CsF.inp -4.419960884 OK ( 0.08 sec) CsH.inp -1.063894629 OK ( 0.11 sec) CsO.inp -3.73767445 OK ( 0.09 sec) Cu2.inp -9.04996647 OK ( 0.07 sec) Cu2O.inp -12.32438778 OK ( 0.12 sec) Cu2S.inp -12.4221824 OK ( 0.08 sec) CuCl.inp -8.869718148 OK ( 0.07 sec) CuCN.inp -9.578391375 OK ( 0.09 sec) CuF.inp -8.449431919 OK ( 0.08 sec) CuH.inp -5.132478991 OK ( 0.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m1 (39 of 538) done in 7.95 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.08 sec) FeCO5.inp -30.21332664 OK ( 0.13 sec) FeF2.inp -10.8998279 OK ( 0.11 sec) FeF3.inp -14.93281772 OK ( 0.10 sec) FeO.inp -6.353508318 OK ( 0.08 sec) Ferrocen.inp -29.90096908 OK ( 0.09 sec) GaCl.inp -5.511320847 OK ( 0.08 sec) GaCl3.inp -14.19720564 OK ( 0.09 sec) GaF.inp -5.104905001 OK ( 0.07 sec) GaF2.inp -8.993759412 OK ( 0.12 sec) GaH3.inp -2.972103902 OK ( 0.09 sec) GaO.inp -4.420472481 OK ( 0.13 sec) GeCl4.inp -19.30695689 OK ( 0.08 sec) GeF3.inp -13.61805273 OK ( 0.09 sec) GeF4.inp -17.5502147 OK ( 0.09 sec) GeH4.inp -4.345057438 OK ( 0.19 sec) GeO.inp -5.249916206 OK ( 0.09 sec) GeO2.inp -8.469995747 OK ( 0.08 sec) H2.inp -1.150083294 OK ( 0.12 sec) H2CO3.inp -13.04513493 OK ( 0.09 sec) H2O.inp -4.365738496 OK ( 0.08 sec) H2O2.inp -7.564973739 OK ( 0.06 sec) H2SO4.inp -17.37065109 OK ( 0.13 sec) H3PO4.inp -17.16479871 OK ( 0.10 sec) HBr.inp -4.210688744 OK ( 0.12 sec) HCBr3.inp -13.60199938 OK ( 0.09 sec) HCl.inp -4.842721013 OK ( 0.08 sec) HCN.inp -5.576306015 OK ( 0.08 sec) HCP.inp -5.004362846 OK ( 0.09 sec) HF.inp -4.418713621 OK ( 0.09 sec) HfF.inp -5.421926257 OK ( 0.10 sec) HfF3.inp -13.58764143 OK ( 0.09 sec) HfO.inp -4.808601009 OK ( 0.11 sec) HfO2.inp -8.203605108 OK ( 0.09 sec) Hg2Cl2.inp -10.41691958 OK ( 0.10 sec) HgF2.inp -8.640637525 OK ( 0.09 sec) HgMe2.inp -8.408637383 OK ( 0.10 sec) HNC.inp -5.55091594 OK ( 0.09 sec) HNO.inp -6.65546885 OK ( 0.13 sec) HNO2.inp -9.952371505 OK ( 0.14 sec) HNO3.inp -13.23462329 OK ( 0.12 sec) HSH.inp -4.370927596 OK ( 0.09 sec) HSSH.inp -7.628180053 OK ( 0.08 sec) I2.inp -7.030125855 OK ( 0.12 sec) ICl.inp -7.796551323 OK ( 0.13 sec) IH.inp -4.068709464 OK ( 0.09 sec) InCl.inp -5.623225027 OK ( 0.11 sec) InCl3.inp -14.23500389 OK ( 0.12 sec) InH.inp -1.86862794 OK ( 0.10 sec) InH3.inp -2.987994043 OK ( 0.10 sec) InO.inp -4.489317756 OK ( 0.12 sec) IO4-.inp -17.97216477 OK ( 0.10 sec) IrF6.inp -27.27466199 OK ( 0.14 sec) K2S.inp -4.187998134 OK ( 0.13 sec) K3P.inp -3.495781175 OK ( 0.14 sec) KBr.inp -4.126324824 OK ( 0.13 sec) KCl.inp -4.740300823 OK ( 0.10 sec) KF.inp -4.358522443 OK ( 0.10 sec) KH.inp -1.021189465 OK ( 0.14 sec) KI.inp -3.988171031 OK ( 0.11 sec) Li2.inp -0.6815922908 OK ( 0.09 sec) Li2O.inp -4.100563703 OK ( 0.10 sec) Li4C4H12.inp -16.78230316 OK ( 0.12 sec) Li4Cl4.inp -18.91826584 OK ( 0.11 sec) Li4H4.inp -4.26169509 OK ( 0.09 sec) Li8.inp -3.347607548 OK ( 0.08 sec) LiBH4.inp -4.039030651 OK ( 0.09 sec) LiCl.inp -4.72398896 OK ( 0.08 sec) LiF.inp -4.384140977 OK ( 0.08 sec) LiH.inp -0.9940179145 OK ( 0.08 sec) LiSLi.inp -4.152473589 OK ( 0.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-m2 (40 of 538) done in 7.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/spectral_localizer_unittest spectral_localizer_unittest - OK ( 9.74 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/UNIT/spectral_localizer_unittest (41 of 538) done in 9.74 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nlcc-2 h2o_dcdft-1.inp - OK ( 2.19 sec) h2o_harris-1.inp - OK ( 1.99 sec) tdf-1.inp - OK ( 4.60 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nlcc-2 (42 of 538) done in 8.78 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cohsex 01_static_COHSEX_PBE_H2O.inp:E_static_COHSEX_HOMO -7.554 OK ( 2.29 sec) 01_static_COHSEX_PBE_H2O.inp:E_static_COHSEX_LUMO 17.913 OK 01_static_COHSEX_PBE_H2O.inp:E_static_COHSEX_gap 25.468 OK 02_static_COHSEX_PBE_H2O_periodic.inp:E_static_COHSEX_HOMO -7.454 OK ( 1.97 sec) 02_static_COHSEX_PBE_H2O_periodic.inp:E_static_COHSEX_LUMO 5.722 OK 02_static_COHSEX_PBE_H2O_periodic.inp:E_static_COHSEX_gap 13.176 OK 03_static_COHSEX_PBE_H2O_periodic_XYZ.inp:E_static_COHSEX_HOMO -7.459 OK ( 1.90 sec) 03_static_COHSEX_PBE_H2O_periodic_XYZ.inp:E_static_COHSEX_LUMO 6.699 OK 03_static_COHSEX_PBE_H2O_periodic_XYZ.inp:E_static_COHSEX_gap 14.158 OK 04_static_COHSEX_PBE_hBN_2D.inp:E_static_COHSEX_HOMO -7.478 OK ( 5.38 sec) 04_static_COHSEX_PBE_hBN_2D.inp:E_static_COHSEX_LUMO 4.295 OK 04_static_COHSEX_PBE_hBN_2D.inp:E_static_COHSEX_gap 11.773 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cohsex (43 of 538) done in 11.54 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.11 sec) Ag.inp -5315.691187 OK ( 0.19 sec) Al.inp -242.8152325 OK ( 0.14 sec) Am.inp -30427.7928 OK ( 0.22 sec) Ar.inp -526.6944468 OK ( 0.15 sec) As.inp -2260.822277 OK ( 0.20 sec) At.inp -21838.16713 OK ( 0.05 sec) Au.inp -19017.20379 OK ( 0.08 sec) Ba.inp -8135.267023 OK ( 0.08 sec) Be.inp -12.02866675 OK ( 0.04 sec) Bi.inp -21538.49206 OK ( 0.27 sec) B.inp -24.64299612 OK ( 0.19 sec) Bk.inp -29092.10294 OK ( 0.11 sec) Br.inp -2573.230345 OK ( 0.05 sec) Ca.inp -36.62434872 OK ( 0.08 sec) Cd.inp -4755.162251 OK ( 0.04 sec) Ce.inp -7580.953296 OK ( 0.10 sec) Cf.inp -32945.089 OK ( 0.08 sec) C.inp -37.80045348 OK ( 0.13 sec) Cl.inp -12.014422 OK ( 0.10 sec) Cm.inp -32145.5875 OK ( 0.11 sec) Co.inp -1380.064009 OK ( 0.14 sec) Cr.inp -1048.280115 OK ( 0.16 sec) Cs.inp -7783.852859 OK ( 0.16 sec) Cu.inp -1660.94758 OK ( 0.21 sec) Dy.inp -12424.35925 OK ( 0.15 sec) Er.inp -13365.37635 OK ( 0.12 sec) Es.inp -28975.41815 OK ( 0.05 sec) Eu.inp -11038.90094 OK ( 0.15 sec) Fe.inp -1269.185907 OK ( 0.08 sec) F.inp -24.15593024 OK ( 0.07 sec) Fm.inp -31274.34582 OK ( 0.12 sec) Fr.inp -24256.5335 OK ( 0.14 sec) Ga.inp -141.3051365 OK ( 0.08 sec) Gd.inp -10382.68767 OK ( 0.09 sec) Ge.inp -2076.605271 OK ( 0.21 sec) He.inp -2.855160426 OK ( 0.07 sec) Hf.inp -14315.15786 OK ( 0.08 sec) Hg.inp -18489.96942 OK ( 0.24 sec) H.inp -0.4576486485 OK ( 0.06 sec) Ho.inp -12061.46364 OK ( 0.17 sec) I.inp -6277.337938 OK ( 0.10 sec) In.inp -5742.002592 OK ( 0.20 sec) Ir.inp -16809.39285 OK ( 0.22 sec) K.inp -599.8947678 OK ( 0.09 sec) Kr.inp -1202.23854 OK ( 0.12 sec) La.inp -8907.178393 OK ( 0.09 sec) Li.inp -7.448964316 OK ( 0.06 sec) Lr.inp -33560.76145 OK ( 0.12 sec) Lu.inp -13847.75484 OK ( 0.09 sec) Md.inp -32034.92039 OK ( 0.10 sec) Mg.inp -199.838236 OK ( 0.05 sec) Mn.inp -1148.426746 OK ( 0.17 sec) Mo.inp -7.280764062 OK ( 0.14 sec) Na.inp -162.1643619 OK ( 0.35 sec) Nb.inp -3788.706945 OK ( 0.11 sec) Nd.inp -9285.360557 OK ( 0.20 sec) Ne.inp -128.7412924 OK ( 0.19 sec) Ni.inp -1507.584369 OK ( 0.16 sec) N.inp -54.32439274 OK ( 0.09 sec) No.inp -32781.06299 OK ( 0.09 sec) Np.inp -26324.22702 OK ( 0.09 sec) O.inp -74.91645222 OK ( 0.09 sec) Os.inp -16293.59374 OK ( 0.13 sec) Pa.inp -25009.63765 OK ( 0.13 sec) Pb.inp -19523.62004 OK ( 0.22 sec) Pd.inp -4937.941494 OK ( 0.23 sec) P.inp -341.0254221 OK ( 0.32 sec) Pm.inp -9651.249736 OK ( 0.15 sec) Po.inp -20670.5023 OK ( 0.13 sec) Pr.inp -8895.9693 OK ( 0.10 sec) Pt.inp -16995.85582 OK ( 0.10 sec) Pu.inp -27028.45989 OK ( 0.23 sec) Ra.inp -14723.1044 OK ( 0.05 sec) Rb.inp -2936.319637 OK ( 0.16 sec) Re.inp -15779.78313 OK ( 0.06 sec) Rh.inp -4682.99153 OK ( 0.05 sec) Rn.inp -21819.77638 OK ( 0.18 sec) Ru.inp -4438.88236 OK ( 0.12 sec) Sb.inp -6310.230408 OK ( 0.10 sec) Sc.inp -758.6652874 OK ( 0.10 sec) Se.inp -2401.12096 OK ( 0.16 sec) Si.inp -289.360567 OK ( 0.15 sec) S.inp -398.0932977 OK ( 0.14 sec) Sm.inp -10038.12256 OK ( 0.21 sec) Sn.inp -6019.814832 OK ( 0.14 sec) Sr.inp -3129.388219 OK ( 0.12 sec) Ta.inp -14795.4749 OK ( 0.16 sec) Tb.inp -11229.64912 OK ( 0.10 sec) Tc.inp -4206.714144 OK ( 0.07 sec) Te.inp -6614.277191 OK ( 0.19 sec) Th.inp -24362.66531 OK ( 0.19 sec) Ti.inp -849.0698698 OK ( 0.15 sec) Tl.inp -18964.98039 OK ( 0.08 sec) Tm.inp -12943.67323 OK ( 0.18 sec) U.inp -25598.13038 OK ( 0.25 sec) V.inp -941.6606751 OK ( 0.06 sec) W.inp -15283.01803 OK ( 0.18 sec) Xe.inp -5307.534782 OK ( 0.08 sec) Yb.inp -13395.79405 OK ( 0.08 sec) Y.inp -3333.557346 OK ( 0.07 sec) Zn.inp -1699.535304 OK ( 0.04 sec) Zr.inp -3536.662608 OK ( 0.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-1 (44 of 538) done in 13.46 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gpw-mech H2_NATIVE_SKALA_GPW_FORCE.inp 0.00244019964 OK ( 2.82 sec) H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp:E_total -0.9657077609 OK ( 5.38 sec) H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp:M072 5.55343869e-05 OK H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp:M031 -165014.5562 OK H2_NATIVE_SKALA_GPW_STRESS.inp -0.9662805127 OK ( 2.02 sec) HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp:M072 0.165868717 OK ( 1.89 sec) HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp:M031 -9429597.565 OK HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp:SKALA_GAPW_composite_electrons 9.22730217 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gpw-mech (45 of 538) done in 12.11 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-ae-kp H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp -0.9659162967 OK ( 2.31 sec) H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp -0.9659162967 OK ( 1.76 sec) H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp -0.9659162967 OK ( 2.05 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-ae-kp (46 of 538) done in 6.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-6 h_fcc_wannier90_scf_mp.inp:E_total -4.345243884 OK ( 1.57 sec) h_fcc_wannier90_scf_mp.inp:N_special_kpoints 1 OK h_fcc_wannier90_scf_mp.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_bloch.inp:E_total -4.345243884 OK ( 1.67 sec) h_fcc_wannier90_scf_mp_bloch.inp:N_special_kpoints 1 OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:E_total -4.309643107 OK ( 6.64 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:N_special_kpoints 4 OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_USE_BLOCH_PHASES - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_REUSE_VALIDATION - OK h_fcc_wannier90_scf_inv.inp -4.345243884 OK ( 1.64 sec) h_fcc_wannier90_scf_full.inp -4.345243884 OK ( 1.51 sec) h_fcc_general_wannier90_scf_full.inp -4.345243884 OK ( 1.34 sec) h_fcc_general_wannier90_k290.inp:E_total -4.345243884 OK ( 1.81 sec) h_fcc_general_wannier90_k290.inp:N_special_kpoints 1 OK h_fcc_general_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_general_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_macdonald_wannier90_k290.inp:E_total -4.345243884 OK ( 1.56 sec) h_fcc_macdonald_wannier90_k290.inp:N_special_kpoints 1 OK h_fcc_macdonald_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_macdonald_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK he_sc_wannier90_scf_sym.inp:E_total -2.951457067 OK ( 0.46 sec) he_sc_wannier90_scf_sym.inp:N_special_kpoints 1 OK he_sc_wannier90_scf_sym.inp:WANNIER90_SCF_MO_REUSE - OK he_sc_wannier90_scf_bloch.inp:E_total -2.951457067 OK ( 0.44 sec) he_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK he_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK he_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK he_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK he_sc_wannier90_scf_validate.inp:E_total -2.951457067 OK ( 0.86 sec) he_sc_wannier90_scf_validate.inp:N_special_kpoints 1 OK he_sc_wannier90_scf_validate.inp:WANNIER90_SCF_MO_REUSE - OK he_sc_wannier90_scf_validate.inp:WANNIER90_REUSE_VALIDATION - OK he2_sc_wannier90_scf_sym_2band.inp:E_total -5.784783251 OK ( 0.92 sec) he2_sc_wannier90_scf_sym_2band.inp:N_special_kpoints 1 OK he2_sc_wannier90_scf_sym_2band.inp:WANNIER90_SCF_MO_REUSE - OK he2_sc_wannier90_scf_bloch.inp:E_total -5.784783251 OK ( 0.84 sec) he2_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK he2_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK he2_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK he2_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-6 (47 of 538) done in 21.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-4 he_ot_fixed.inp:E_total -2.894663581 OK ( 1.12 sec) he_ot_fixed.inp:N_special_kpoints 4 OK he_ot_fixed_s_inverse.inp:E_total -2.894663581 OK ( 1.48 sec) he_ot_fixed_s_inverse.inp:N_special_kpoints 4 OK he_ot_fixed_strict.inp:E_total -2.894663581 OK ( 2.55 sec) he_ot_fixed_strict.inp:N_special_kpoints 4 OK he_ot_fixed_strict_full_all.inp:E_total -2.894663581 OK ( 1.75 sec) he_ot_fixed_strict_full_all.inp:N_special_kpoints 4 OK he_ot_fixed_strict_lbfgs.inp:E_total -2.894663581 OK ( 2.07 sec) he_ot_fixed_strict_lbfgs.inp:N_special_kpoints 4 OK he_ot_fixed_diis.inp:E_total -2.894663581 OK ( 1.26 sec) he_ot_fixed_diis.inp:N_special_kpoints 4 OK he_ot_fixed_diis_rotation.inp:E_total -2.894663581 OK ( 2.04 sec) he_ot_fixed_diis_rotation.inp:N_special_kpoints 4 OK he_ot_fixed_lbfgs_rotation.inp:E_total -2.894663581 OK ( 1.90 sec) he_ot_fixed_lbfgs_rotation.inp:N_special_kpoints 4 OK he_ot_fixed_full_all_rotation.inp:E_total -2.894663581 OK ( 1.39 sec) he_ot_fixed_full_all_rotation.inp:N_special_kpoints 4 OK li_ot_fixed_uks.inp:E_total -7.304793045 OK ( 0.77 sec) li_ot_fixed_uks.inp:N_special_kpoints 1 OK li_ot_fixed_uks_diis.inp:E_total -7.304793044 OK ( 0.67 sec) li_ot_fixed_uks_diis.inp:N_special_kpoints 1 OK li_ot_fixed_uks_full_all.inp:E_total -7.304793045 OK ( 0.64 sec) li_ot_fixed_uks_full_all.inp:N_special_kpoints 1 OK li_ot_fixed_uks_lbfgs_rotation.inp:E_total -7.30479343 OK ( 1.02 sec) li_ot_fixed_uks_lbfgs_rotation.inp:N_special_kpoints 1 OK li_ot_fixed_uks_strict_diis.inp:E_total -7.304793044 OK ( 1.15 sec) li_ot_fixed_uks_strict_diis.inp:N_special_kpoints 1 OK li_ot_fixed_uks_strict_restart.inp:E_total -7.304793044 OK ( 0.34 sec) li_ot_fixed_uks_strict_restart.inp:N_special_kpoints 1 OK li_ot_fixed_uks_restart.inp:E_total -7.304793044 OK ( 0.27 sec) li_ot_fixed_uks_restart.inp:N_special_kpoints 1 OK lih_ot_fixed_force_stress.inp:E_total -7.887175454 OK ( 4.67 sec) lih_ot_fixed_force_stress.inp:M072 0.125935756 OK lih_ot_fixed_force_stress.inp:M031 -12760.26749 OK lih_ot_fixed_force_stress.inp:N_special_kpoints 1 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-4 (48 of 538) done in 25.08 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-ecp H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp 0.2049315868 OK ( 4.46 sec) HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp -13.35306665 OK ( 1.83 sec) HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp -13.35306665 OK ( 1.74 sec) HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp -13.35306665 OK ( 1.75 sec) HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp -13.35681226 OK ( 1.93 sec) HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp -15.35658355 OK ( 3.37 sec) HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp -15.34437962 OK ( 1.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-ecp (49 of 538) done in 16.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-5 Al-kpoint-dav-smear.inp -8.15998708 OK ( 8.37 sec) Al-kpoint-dav-smear-adapt.inp -8.15998708 OK ( 9.59 sec) Al-kpoint-dav-smear-auto.inp -8.173546696 OK ( 2.21 sec) he_dav.inp:E_total -2.894663581 OK ( 0.48 sec) he_dav.inp:N_special_kpoints 4 OK he_dav_full_all.inp:E_total -2.894663581 OK ( 0.50 sec) he_dav_full_all.inp:N_special_kpoints 4 OK he_dav_s_inverse.inp:E_total -2.894663581 OK ( 0.65 sec) he_dav_s_inverse.inp:N_special_kpoints 4 OK he_dav_single_inverse.inp:E_total -2.894663581 OK ( 0.78 sec) he_dav_single_inverse.inp:N_special_kpoints 4 OK he_dav_geo_opt.inp:E_total -2.894663581 OK ( 1.64 sec) he_dav_geo_opt.inp:N_special_kpoints 4 OK he_dav_geo_opt_aspc.inp:E_total -2.894663581 OK ( 1.53 sec) he_dav_geo_opt_aspc.inp:N_special_kpoints 4 OK he_dav_restart.inp -2.894663581 OK ( 0.14 sec) he_dav_none.inp:E_total -2.894663581 OK ( 0.47 sec) he_dav_none.inp:N_special_kpoints 4 OK li_dav_uks.inp:E_total -7.304793044 OK ( 1.88 sec) li_dav_uks.inp:N_special_kpoints 1 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-5 (50 of 538) done in 28.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.09 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.10 sec) c_32_bcristobalite.inp - OK ( 0.14 sec) c_32_Ca33Ge.inp - OK ( 0.12 sec) c_32_Ca7Ge.inp - OK ( 0.21 sec) c_32_causterite.inp - OK ( 0.08 sec) c_32_cferrite.inp - OK ( 0.37 sec) c_32_Cr23C6.inp - OK ( 0.23 sec) c_32_Cr3Si.inp - OK ( 0.09 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.11 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.08 sec) c_32_F3W3C.inp - OK ( 0.16 sec) c_32_fcc.inp - OK ( 0.11 sec) c_32_ferrite.inp - OK ( 0.07 sec) c_32_fluorite.inp - OK ( 0.12 sec) c_32_Ga4Ni3.inp - OK ( 0.11 sec) c_32_hausterite.inp - OK ( 0.09 sec) c_32_Heusler.inp - OK ( 0.17 sec) c_32_hferrite16.inp - OK ( 0.12 sec) c_32_hferrite54.inp - OK ( 0.11 sec) c_32_La2O3.inp - OK ( 0.09 sec) c_32_NaCl.inp - OK ( 0.18 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.20 sec) c_32_Pt3O4.inp - OK ( 0.08 sec) c_32_Sb2Tl7.inp - OK ( 0.11 sec) c_32_Si34.inp - OK ( 0.15 sec) c_32_Si46.inp - OK ( 0.09 sec) c_32_spinel.inp - OK ( 0.13 sec) c_32_UB12.inp - OK ( 0.10 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.12 sec) c_5_AgAuTe4.inp - OK ( 0.10 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.07 sec) c_5_aSe.inp - OK ( 0.06 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.07 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.09 sec) c_5_B2Pd5.inp - OK ( 0.06 sec) c_5_bSe.inp - OK ( 0.07 sec) c_5_CdTe.inp - OK ( 0.05 sec) c_5_CeNiC2.inp - OK ( 0.09 sec) c_5_CuO.inp - OK ( 0.06 sec) c_5_FeCaSi2O6.inp - OK ( 0.14 sec) c_5_GeS2.inp - OK ( 0.11 sec) c_5_HgBr2.inp - OK ( 0.08 sec) c_5_KClO3.inp - OK ( 0.06 sec) c_5_NiTi.inp - OK ( 0.05 sec) c_5_O2.inp - OK ( 0.06 sec) c_5_P84.inp - OK ( 0.18 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.09 sec) c_5_ZrO2.inp - OK ( 0.11 sec) c_7_AgZn.inp - OK ( 0.16 sec) c_7_BiI3.inp - OK ( 0.07 sec) c_7_cubane.inp - OK ( 0.06 sec) c_7_FeTiO3.inp - OK ( 0.06 sec) c_7_PdAl.inp - OK ( 0.08 sec) c_8_AlF3.inp - OK ( 0.06 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-4 (51 of 538) done in 6.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gpw-mol AR4_NATIVE_GPW_PBE_REFERENCE.inp -84.25426295 OK ( 0.35 sec) AR4_NATIVE_SKALA_GPW.inp:E_total -84.3435235 OK ( 2.82 sec) AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK H2O_NATIVE_GPW_PBE_REFERENCE.inp -17.20087371 OK ( 0.49 sec) H2O_NATIVE_SKALA_GPW.inp:E_total -17.06733787 OK ( 7.51 sec) H2O_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 8.000087041 OK H2O_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK H2_NATIVE_SKALA_GPW.inp -0.9794316523 OK ( 0.75 sec) NE4_NATIVE_GPW_PBE_REFERENCE.inp -139.3613237 OK ( 0.24 sec) NE4_NATIVE_SKALA_GPW.inp:E_total -139.3772198 OK ( 2.92 sec) NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 31.99730835 OK NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_weight_sum 574.8501331 OK OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp -16.52560011 OK ( 7.48 sec) OH_NATIVE_SKALA_GPW_UKS.inp:E_total -16.4080654 OK ( 5.41 sec) OH_NATIVE_SKALA_GPW_UKS.inp:SKALA_GPW_feature_electrons 7.000087026 OK OH_NATIVE_SKALA_GPW_UKS.inp:SKALA_GPW_feature_spin_moment 1.000012432 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gpw-mol (52 of 538) done in 27.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.07 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.06 sec) c_27_Co2Si.inp - OK ( 0.07 sec) c_27_CrB.inp - OK ( 0.07 sec) c_27_Cu3Sb.inp - OK ( 0.08 sec) c_27_CuSbS2.inp - OK ( 0.09 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.05 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.06 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.05 sec) c_27_gPu.inp - OK ( 0.06 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.10 sec) c_27_MgB4.inp - OK ( 0.10 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.12 sec) c_27_PbCl2.inp - OK ( 0.05 sec) c_27_PtSn4.inp - OK ( 0.05 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.05 sec) c_27_sGa.inp - OK ( 0.05 sec) c_27_SnS.inp - OK ( 0.08 sec) c_27_SSi2.inp - OK ( 0.05 sec) c_27_TiO2.inp - OK ( 0.12 sec) c_27_TiS2.inp - OK ( 0.11 sec) c_27_TlF.inp - OK ( 0.09 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.08 sec) c_28_bPo.inp - OK ( 0.08 sec) c_28_CO.inp - OK ( 0.06 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.08 sec) c_28_Ga4Ni.inp - OK ( 0.07 sec) c_28_NH3.inp - OK ( 0.10 sec) c_28_NiSSb.inp - OK ( 0.11 sec) c_29_Al12W.inp - OK ( 0.09 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.12 sec) c_29_SC16.inp - OK ( 0.09 sec) c_29_skutterudite.inp - OK ( 0.09 sec) c_2_aPu.inp - OK ( 0.08 sec) c_2_Cf.inp - OK ( 0.08 sec) c_2_P2I4.inp - OK ( 0.12 sec) c_31_aMn.inp - OK ( 0.11 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.12 sec) c_31_cl16.inp - OK ( 0.09 sec) c_31_Cu5Zn8.inp - OK ( 0.13 sec) c_31_Fe4C.inp - OK ( 0.20 sec) c_31_MgAgAs.inp - OK ( 0.15 sec) c_31_MgSnCu4.inp - OK ( 0.10 sec) c_31_SiF4.inp - OK ( 0.06 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.06 sec) c_32_aPo.inp - OK ( 0.08 sec) c_32_aReO3.inp - OK ( 0.12 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-3 (53 of 538) done in 5.20 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.10 sec) c_8_Fe2P.inp - OK ( 0.06 sec) c_8_gSe.inp - OK ( 0.04 sec) c_8_Ni3S2.inp - OK ( 0.07 sec) c_9_LiNbO3.inp - OK ( 0.10 sec) c_9_moissanite.inp - OK ( 0.08 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.09 sec) G_C1.inp - OK ( 0.11 sec) G_C2h.inp - OK ( 0.06 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.04 sec) G_C3h.inp - OK ( 0.13 sec) G_C3.inp - OK ( 0.12 sec) G_C3v.inp - OK ( 0.07 sec) G_C4h.inp - OK ( 0.06 sec) G_C4.inp - OK ( 0.05 sec) G_C4v.inp - OK ( 0.05 sec) G_C5h.inp - OK ( 0.06 sec) G_C5.inp - OK ( 0.06 sec) G_C5v.inp - OK ( 0.10 sec) G_C6h.inp - OK ( 0.08 sec) G_C6.inp - OK ( 0.06 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.08 sec) G_C7.inp - OK ( 0.09 sec) G_C7v.inp - OK ( 0.05 sec) G_C8h.inp - OK ( 0.07 sec) G_C8.inp - OK ( 0.05 sec) G_C8v.inp - OK ( 0.05 sec) G_Ci.inp - OK ( 0.04 sec) G_Cinfv.inp - OK ( 0.07 sec) G_Cs.inp - OK ( 0.06 sec) G_D2d.inp - OK ( 0.08 sec) G_D2h.inp - OK ( 0.08 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.06 sec) G_D3h.inp - OK ( 0.09 sec) G_D3.inp - OK ( 0.06 sec) G_D4d.inp - OK ( 0.08 sec) G_D4h.inp - OK ( 0.10 sec) G_D4.inp - OK ( 0.10 sec) G_D5d.inp - OK ( 0.07 sec) G_D5h.inp - OK ( 0.09 sec) G_D5.inp - OK ( 0.11 sec) G_D6d.inp - OK ( 0.12 sec) G_D6h.inp - OK ( 0.08 sec) G_D6.inp - OK ( 0.09 sec) G_D7d.inp - OK ( 0.06 sec) G_D7h.inp - OK ( 0.05 sec) G_D7.inp - OK ( 0.08 sec) G_D8d.inp - OK ( 0.08 sec) G_D8h.inp - OK ( 0.06 sec) G_D8.inp - OK ( 0.09 sec) G_Dinfh.inp - OK ( 0.13 sec) G_Ih.inp - OK ( 0.12 sec) G_I.inp - OK ( 0.09 sec) G_Kh.inp - OK ( 0.07 sec) G_Oh.inp - OK ( 0.08 sec) G_O.inp - OK ( 0.11 sec) G_S4.inp - OK ( 0.17 sec) G_S6.inp - OK ( 0.10 sec) G_S8.inp - OK ( 0.15 sec) G_Td.inp - OK ( 0.10 sec) G_Th.inp - OK ( 0.14 sec) G_T.inp - OK ( 0.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-5 (54 of 538) done in 5.29 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-3 bn1.inp 27 OK ( 0.54 sec) ch1.inp -12.18193778 OK ( 0.30 sec) ch2.inp -12.18193778 OK ( 0.32 sec) ch3.inp -12.18193778 OK ( 0.35 sec) cc1.inp -45.38991666 OK ( 3.74 sec) cc2.inp -45.38991685 OK ( 4.03 sec) cc3.inp -45.38991656 OK ( 4.09 sec) cc4.inp -45.38991636 OK ( 3.63 sec) cc5.inp -45.38991636 OK ( 3.53 sec) cc6.inp -45.38991636 OK ( 3.93 sec) cc7.inp:M011 -45.38991636 OK ( 4.21 sec) cc7.inp:gext 0.0700127407 OK cc8.inp:M011 -45.38991636 OK ( 4.43 sec) cc8.inp:gext 0.7099959941 OK cc9.inp -45.2700166 OK ( 1.87 sec) he_kpoint_symmetry_openmp.inp -11.23084552 OK ( 0.49 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-3 (55 of 538) done in 35.47 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.10 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.11 sec) c_17_SeTl.inp - OK ( 0.11 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.08 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.08 sec) c_17_zircon.inp - OK ( 0.08 sec) c_1_AsKSe2.inp - OK ( 0.07 sec) c_1_FeS2.inp - OK ( 0.07 sec) c_21_bainite.inp - OK ( 0.07 sec) c_21_bquartz.inp - OK ( 0.08 sec) c_21_CrSi2.inp - OK ( 0.07 sec) c_21_Mg2Ni.inp - OK ( 0.09 sec) c_22_Al5C3N.inp - OK ( 0.15 sec) c_22_bgraphite.inp - OK ( 0.09 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.12 sec) c_22_moissanite6.inp - OK ( 0.12 sec) c_22_wurzite.inp - OK ( 0.11 sec) c_23_calcite.inp - OK ( 0.09 sec) c_23_Fe2P.inp - OK ( 0.12 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.09 sec) c_24_AlB4Mg.inp - OK ( 0.11 sec) c_24_AlCCr2.inp - OK ( 0.17 sec) c_24_AlN3Ti4.inp - OK ( 0.11 sec) c_24_AsTi.inp - OK ( 0.09 sec) c_24_BNk.inp - OK ( 0.07 sec) c_24_CaCu5.inp - OK ( 0.13 sec) c_24_CaIn2.inp - OK ( 0.11 sec) c_24_CMo.inp - OK ( 0.16 sec) c_24_CoSn.inp - OK ( 0.15 sec) c_24_Ctb.inp - OK ( 0.10 sec) c_24_Cu2Te.inp - OK ( 0.15 sec) c_24_CuS.inp - OK ( 0.08 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.05 sec) c_24_idealo.inp - OK ( 0.07 sec) c_24_InNi2.inp - OK ( 0.06 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.11 sec) c_24_Li3N.inp - OK ( 0.06 sec) c_24_LiBC.inp - OK ( 0.08 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.05 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.07 sec) c_24_tridymite.inp - OK ( 0.05 sec) c_24_W2B5.inp - OK ( 0.07 sec) c_25_AgAuSe.inp - OK ( 0.07 sec) c_25_AlPS4.inp - OK ( 0.08 sec) c_25_BaS3.inp - OK ( 0.10 sec) c_27_aIrV.inp - OK ( 0.16 sec) c_27_aNp.inp - OK ( 0.12 sec) c_27_aS.inp - OK ( 0.18 sec) c_27_aU.inp - OK ( 0.15 sec) c_27_bP.inp - OK ( 0.09 sec) c_27_C3Cr7.inp - OK ( 0.12 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-2 (56 of 538) done in 6.07 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-gth H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp -0.9871120365 OK ( 6.43 sec) H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp -0.9702330113 OK ( 4.03 sec) H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp:E_total -0.9662805127 OK ( 1.50 sec) H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp:M072 0.00244019964 OK H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp:M031 -86673.12392 OK H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp -0.9665147805 OK ( 1.60 sec) H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp 0.01130388 OK ( 2.80 sec) H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp 0.02088858051 OK ( 2.43 sec) H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:E_total -0.9879351229 OK ( 1.48 sec) H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:M072 0.000362647539 OK H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:M031 -41250.46368 OK H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:SKALA_GAPW_composite_electrons 2.000798744 OK H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp -0.9459243767 OK ( 1.42 sec) H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp -0.9459243767 OK ( 1.73 sec) H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp -0.9459243767 OK ( 1.55 sec) H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:E_total -0.9593528389 OK ( 0.66 sec) H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:M072 0.0963073864 OK H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:M031 -128681.0939 OK H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:SKALA_GAPW_composite_electrons 2.014425136 OK H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:E_total -0.9481304242 OK ( 0.69 sec) H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:M072 0.0553987726 OK H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:M031 -159923.6884 OK H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:SKALA_GAPW_composite_electrons 2.014460767 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-gth (57 of 538) done in 26.31 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.15 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.12 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.35 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.37 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.39 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.36 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.32 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.36 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.63 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.62 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.64 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.63 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376017 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369712 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402947 OK ( 1.16 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.21 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.33 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.35 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.52 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.85 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.81 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.53 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.11 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.42 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.49 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.4684754 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.54 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.48 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.47 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.25 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.45 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.37 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.28 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.96 sec) UO2-4x4x4-cs-fixd.inp 0.002171441 OK ( 1.07 sec) UO2-4x4x4-cs-fixd-restart.inp 0.006681948 OK ( 0.98 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04097184 OK ( 1.15 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04599766 OK ( 0.71 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-7-2 (58 of 538) done in 35.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.16 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-excl-R (59 of 538) done in 8.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.09 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-excl-G (60 of 538) done in 7.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gpw-coords AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp -84.25426295 OK ( 0.38 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:E_total -84.34353524 OK ( 4.71 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK AR4_NATIVE_SKALA_GPW_WRAPPED.inp:E_total -84.33964434 OK ( 3.83 sec) AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp -17.19012806 OK ( 0.49 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:E_total -17.0673745 OK ( 5.66 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 8.000087041 OK H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment - OK H2O_NATIVE_SKALA_GPW_WRAPPED.inp:E_total -17.05945042 OK ( 5.78 sec) H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_electrons 7.999912803 OK H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_spin_moment - OK H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1457.64027 OK OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp -16.51925838 OK ( 1.05 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:E_total -16.4080654 OK ( 5.13 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 7.000087026 OK OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment 1.000012432 OK OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:E_total -16.40556672 OK ( 5.12 sec) OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_electrons 7.000000092 OK OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_spin_moment 1.000000013 OK OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1457.64027 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gpw-coords (61 of 538) done in 32.15 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-base AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:E_total -84.3435235 OK ( 3.97 sec) AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK H2_NATIVE_SKALA_GAPW_AE_STRESS.inp -0.989272126 OK ( 1.56 sec) H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp 0.00091031 OK ( 6.98 sec) H2_NATIVE_SKALA_GPW_SMOOTH.inp:E_total -0.9657077609 OK ( 1.30 sec) H2_NATIVE_SKALA_GPW_SMOOTH.inp:SKALA_GPW_feature_electrons 2.000008759 OK H2_NATIVE_SKALA_GPW_SMOOTH.inp:SKALA_GPW_feature_spin_moment - OK H2_NATIVE_SKALA_GPW_SMOOTH.inp:SKALA_GPW_feature_weight_sum 431.8934133 OK H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp -1.041126963 OK ( 2.17 sec) H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp:E_total -18.00176849 OK ( 1.37 sec) H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp:SKALA_GAPW_composite_electrons 8.884396466 OK H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp 0.00018714 OK ( 12.11 sec) HF_NATIVE_SKALA_GAPW_PAW_NLCC_STRESS.inp:E_total -23.72450829 OK ( 2.80 sec) HF_NATIVE_SKALA_GAPW_PAW_NLCC_STRESS.inp:SKALA_GAPW_composite_electrons 9.230403931 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-skala-native-gapw-base (62 of 538) done in 32.27 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 2.01 sec) c_2.inp -45.68042106 OK ( 4.62 sec) c_3.inp -45.66762356 OK ( 2.07 sec) c_4.inp -45.66762356 OK ( 2.33 sec) c_5.inp -46.02680479 OK ( 1.25 sec) c_6.inp -46.02680479 OK ( 1.31 sec) c_gapw.inp -302.0626071 OK ( 3.61 sec) c_gapwxc.inp -45.66746891 OK ( 3.68 sec) cn_1.inp -49.26750299 OK ( 6.63 sec) c_dos.inp -45.65703654 OK ( 2.90 sec) h_sym_red.inp -4.349166469 OK ( 0.95 sec) h_sym_red_restart.inp -4.349166473 OK ( 0.25 sec) h_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 2.43 sec) h_noncanonical_kpsym.inp:N_special_kpoints 4 OK h_auto_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 2.43 sec) h_auto_noncanonical_kpsym.inp:N_special_kpoints 4 OK h_canonical_kpsym.inp:E_total -4.349166469 OK ( 1.45 sec) h_canonical_kpsym.inp:N_special_kpoints 2 OK h_canonical_cart_kpsym.inp:E_total -4.349166469 OK ( 1.22 sec) h_canonical_cart_kpsym.inp:N_special_kpoints 2 OK h_inv_red.inp -4.349166469 OK ( 1.03 sec) h_ortho_sym_red.inp -2.735922383 OK ( 0.78 sec) h_mono_sym_red.inp -3.151397113 OK ( 0.70 sec) h_hex_c3_gamma_k290.inp:E_total -9.298409411 OK ( 1.83 sec) h_hex_c3_gamma_k290.inp:N_special_kpoints 8 OK h_tetra_c4_sym_red.inp -3.951135019 OK ( 0.52 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-1 (63 of 538) done in 44.00 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.10 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.05 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.36 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.05 sec) c_10_CaC6.inp - OK ( 0.05 sec) c_10_caswellsiverite.inp - OK ( 0.06 sec) c_10_Fe7W6.inp - OK ( 0.07 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.08 sec) c_10_Mo2B5.inp - OK ( 0.06 sec) c_10_omega.inp - OK ( 0.05 sec) c_10_WC.inp - OK ( 0.04 sec) c_12_Al2CdS4.inp - OK ( 0.05 sec) c_12_BPO4.inp - OK ( 0.05 sec) c_13_MoNi4.inp - OK ( 0.05 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.04 sec) c_14_cristaobalite.inp - OK ( 0.06 sec) c_14_keatite.inp - OK ( 0.09 sec) c_14_ST12.inp - OK ( 0.06 sec) c_15_BaS3.inp - OK ( 0.05 sec) c_15_chalcopyrite.inp - OK ( 0.05 sec) c_15_PZT.inp - OK ( 0.05 sec) c_15_stannite.inp - OK ( 0.06 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.07 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.07 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.10 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.22 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.05 sec) c_17_bU.inp - OK ( 0.06 sec) c_17_Cu2Sb.inp - OK ( 0.05 sec) c_17_CuTi3.inp - OK ( 0.06 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.07 sec) c_17_In.inp - OK ( 0.04 sec) c_17_Ir3Si.inp - OK ( 0.05 sec) c_17_Mn12Th.inp - OK ( 0.07 sec) c_17_Mn3O4.inp - OK ( 0.08 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.05 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.06 sec) c_17_NbP.inp - OK ( 0.06 sec) c_17_PbO.inp - OK ( 0.05 sec) c_17_PPr4.inp - OK ( 0.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sym-1 (64 of 538) done in 4.02 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-2 Ar_1.inp - OK ( 7.02 sec) Ar_2.inp -1055.791708 OK ( 0.52 sec) Ar_3.inp -1055.305264 OK ( 0.51 sec) Al_1_4.inp -8.279315966 OK ( 5.11 sec) Al_1_4_mp.inp -8.27878773 OK ( 5.31 sec) Al_1_4_mv.inp -8.279161634 OK ( 4.49 sec) H_sym.inp - OK ( 1.58 sec) cc1.inp -45.6476139 OK ( 5.15 sec) cc2.inp -46.0362557 OK ( 5.29 sec) C_bs.inp -11.3448794 OK ( 2.09 sec) C_band1.inp -45.08915811 OK ( 1.73 sec) C_band2.inp -45.08915811 OK ( 1.64 sec) C_band3.inp -45.08903831 OK ( 2.65 sec) ccn1.inp 12.8455 OK ( 1.80 sec) ccn2.inp 12.8456 OK ( 2.76 sec) ccn3.inp 3.7586 OK ( 1.03 sec) ccn4.inp 3.7586 OK ( 1.54 sec) cc2_lri.inp -55.63725191 OK ( 3.81 sec) cc2_lri_kpsym.inp -55.63725191 OK ( 3.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-2 (65 of 538) done in 57.54 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-libxc h2o_lda_analytic.inp -17.12647009 OK ( 2.99 sec) h2o_gga_analytic.inp -17.22346825 OK ( 4.49 sec) h2o_mgga_tau_analytic.inp:E_total -17.24684299 OK ( 9.56 sec) h2o_mgga_tau_analytic.inp:M011 -16.91391327 OK h2o_mgga_tau_analytic.inp:Atomic_force_1_z -0.112424865 OK h2o_mgga_tau_analytic.inp:Atomic_force_2_y -0.11290026 OK h2o_mgga_tau_analytic.inp:Atomic_force_2_z 0.0592044685 OK h2o_mgga_lapl_analytic.inp -16.95429415 OK ( 7.83 sec) h2o_lsd_lda_analytic.inp -16.66698042 OK ( 5.43 sec) h2o_lsd_gga_analytic.inp -16.77629238 OK ( 11.47 sec) h2o_lsd_mgga_tau_analytic.inp -16.78482717 OK ( 11.09 sec) h2o_lsd_mgga_lapl_analytic.inp -16.54637019 WRONG RESULT ( 8.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-libxc (66 of 538) done in 61.45 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.72 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.58 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.20 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.24 sec) water_massive.inp -6.436711303 OK ( 1.20 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.79 sec) acn-3.inp - OK ( 0.88 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.17 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.26 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.19 sec) ethene_colv3.inp 0.004442206606 OK ( 0.65 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.28 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.36 sec) test_pair.inp -0.138093944 OK ( 0.06 sec) test_ub1.inp 3.217393655 OK ( 0.05 sec) test_ub2.inp 2.58076086 OK ( 0.04 sec) mfi.inp 0.4338551681 OK ( 0.56 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.77 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.70 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.71 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.21 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.34 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.88 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.86 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.97 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.98 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.93 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.94 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.72 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.59 sec) interface.inp -0.5822429949 OK ( 0.14 sec) interface-2.inp - OK ( 0.15 sec) mfi_geo.inp 0.1229559807 OK ( 0.52 sec) mfi_geo2.inp 0.0119785072 OK ( 1.00 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 0.91 sec) mfi_geo3.inp 6.1961e-06 OK ( 1.82 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.60 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.68 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.73 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.65 sec) argon_opt_cell.inp -0.1916266492 OK ( 0.33 sec) argon_opt_cell_ks.inp -0.1707331928 OK ( 0.22 sec) Si_tersoff.inp -4.927863983 OK ( 0.29 sec) nptf_ortho.inp -1.680093647 OK ( 0.32 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.34 sec) bonded-1.inp 0.00163326996 OK ( 0.16 sec) bonded-2.inp -0.3217066708 OK ( 0.16 sec) ch4legendre.inp 0.0003377303299 OK ( 0.05 sec) bonded-3.inp 0.00168535489 OK ( 0.19 sec) voronoiipz.inp - OK ( 0.05 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-12 (67 of 538) done in 27.01 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.34 sec) H+.TI.inp 0.01842623371 OK ( 0.26 sec) He2H-.inp -0.6421958451 OK ( 0.27 sec) H+-bloechl.inp 0.01842328533 OK ( 0.23 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.52 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.30 sec) H2O-bloechl.inp -17.15579834 OK ( 1.53 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.54 sec) H2O-bloechl-force-ortho.inp - OK ( 2.31 sec) H2O-bloechl-force-nonortho.inp - OK ( 2.43 sec) H2O-bloechl-nonortho.inp - OK ( 1.67 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.03 sec) CN.inp:M004 0.751382 OK ( 0.33 sec) CN.inp:M041 1 OK rsgrid-dist-1.inp -1.71460241 OK ( 0.82 sec) 2H2O_bsse.inp -0.000221 OK ( 1.05 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.73 sec) 3H2O_bsse.inp -1.271011 OK ( 2.51 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.18 sec) OH-H2O-bsse.inp -0.112213 OK ( 4.27 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.65 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.50 sec) H2O-ref-1.inp -17.14023455 OK ( 0.48 sec) H2O-ref-2.inp -17.14023456 OK ( 0.67 sec) H2O-ata.inp -17.14619626 OK ( 0.62 sec) H-ROKS.inp -0.4743734409 OK ( 0.46 sec) N-ROKS.inp -9.728618982 OK ( 0.51 sec) O2-ROKS.inp -31.8628925 OK ( 1.76 sec) H+solv1.inp -0.1046040392 OK ( 1.25 sec) H2O-solv.inp -14.76967242 OK ( 1.16 sec) H2O-solv2.inp -14.76967242 OK ( 1.08 sec) H2O-xc_none.inp -13.34544294 OK ( 1.67 sec) dynamics.inp -15.53408184 OK ( 0.49 sec) rsgrid-dist-2.inp -17.15213125 OK ( 1.00 sec) rsgrid-dist-3.inp -16.167039 OK ( 1.32 sec) dynamics-2.inp -17.19699428 OK ( 1.38 sec) ghost_overlap.inp -17.10554013 OK ( 0.90 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.62 sec) NO2-mulliken.inp 1 OK ( 1.11 sec) NO2-lowdin.inp 1 OK ( 1.10 sec) NO2-lowdin-kp.inp 1 OK ( 1.65 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.52 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 4.19 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 11.88 sec) CeO2.inp -64.41562845 OK ( 0.84 sec) O2-UKS-mixing.inp -31.86541677 OK ( 0.54 sec) multiple_potential_files.inp -1.149208232 OK ( 0.68 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-3 (68 of 538) done in 64.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.04 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.12 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.23 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.08 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 2.10 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.36 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.25 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.23 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.17 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.34 sec) uo2_nvt.inp -14.81239534 OK ( 0.34 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.64 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.30 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.62 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.64 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.59 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.21 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.25 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.57 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.12 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.47 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 2.16 sec) uo2_shell_nve_shnose.inp -118.4865994 OK ( 1.68 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.16 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.30 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.41 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.43 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.72 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.60 sec) uo2_shell_npe_2res.inp -118.447611 OK ( 1.52 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.46 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.79 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.36 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.40 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.65 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 3.07 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 4.31 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.74 sec) uo2_shell_nve_dsc.inp -117.6744199 OK ( 2.06 sec) uo2_shell_npt_dsc.inp -118.0682329 OK ( 4.25 sec) uo2_shell_nve_zbl.inp -118.4823057 OK ( 1.89 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.91 sec) UO2-4x4x4-core-forces.inp 6.494743e-12 OK ( 0.89 sec) UO2-4x4x4-core-shell-debug.inp 2.237182e-06 OK ( 1.06 sec) UO2-4x4x4-shell-forces.inp 1.080279e-11 OK ( 0.84 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.02 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.15 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.33 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.14 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.13 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.14 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.12 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.17 sec) uo2_rhombo_spme.inp -2.420650986 OK ( 0.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-7-1 (69 of 538) done in 71.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.20 sec) C2H4.inp -13.40496397 OK ( 1.45 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 2.59 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 3.06 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 2.92 sec) He2_none.inp -5.143079554 OK ( 0.95 sec) He2_none_full_all.inp -5.146353192 OK ( 1.71 sec) He2_none_full_single.inp -5.146353217 OK ( 1.36 sec) He2_none_full_inverse.inp -5.146353218 OK ( 1.69 sec) He2_lumos.inp - OK ( 6.46 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 1.02 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 1.60 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 4.61 sec) H2O-geo-pdos.inp -17.11090886 OK ( 1.84 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 1.79 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 4.71 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 3.35 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 4.20 sec) sic_ddapc_rt.inp -13.49667031 OK ( 0.89 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 1.97 sec) H2-BECKE-MD.inp -1.223433532 OK ( 3.90 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 2.81 sec) sic_energy.inp -16.81972555 OK ( 0.43 sec) C2H4-elf.inp -13.40989428 OK ( 0.54 sec) He_a_xyz.inp -2.798929716 OK ( 0.25 sec) He_a_xz.inp -2.798927851 OK ( 0.18 sec) He_a_yz.inp -2.798927851 OK ( 0.23 sec) He_a_xy.inp -2.798927851 OK ( 0.20 sec) He_a_x.inp -2.798929886 OK ( 0.23 sec) He_a_y.inp -2.798929886 OK ( 0.24 sec) He_a_z.inp -2.798929886 OK ( 0.23 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.85 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.90 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot (70 of 538) done in 61.37 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nlcc-1 h2o_polar.inp 17.29383073 OK ( 6.03 sec) h2o_polar_fdxc.inp 17.28977722 OK ( 4.29 sec) h2o_polar_hfx.inp 17.02386519 OK ( 7.91 sec) h2o_polar_gapw.inp 17.87305899 OK ( 7.12 sec) h2o_polar_acc.inp 17.47821048 OK ( 4.53 sec) h2o_polar_admm.inp 17.06302305 OK ( 6.35 sec) h2o_polar_gapw_admm.inp 16.85980936 OK ( 10.02 sec) h2o_polar_fineacc.inp 17.48201305 OK ( 12.35 sec) h2o_polar_mgga1.inp 17.65015886 OK ( 6.29 sec) h2o_polar_mgga2.inp 17.65133392 OK ( 7.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nlcc-1 (71 of 538) done in 72.41 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.36 sec) h2o_check2.inp 5.8e-07 OK ( 3.54 sec) h2o_dip40.inp - OK ( 3.80 sec) h2o_dip41.inp - OK ( 3.89 sec) h2o_dip42.inp - OK ( 3.61 sec) h2o_dip43.inp - OK ( 3.27 sec) ch2o_dip44.inp - OK ( 3.23 sec) ch2o_dip45.inp - OK ( 2.71 sec) ch2o_dip46.inp - OK ( 7.77 sec) ch2o_dip47.inp - OK ( 4.83 sec) h2o_xc_dip40.inp - OK ( 3.15 sec) h2o_xc_dip41.inp - OK ( 3.75 sec) h2o_xc_dip42.inp - OK ( 5.38 sec) ch2o_xc_dip44.inp - OK ( 3.98 sec) ch2o_xc_dip45.inp - OK ( 4.68 sec) ch2o_xc_dip46.inp - OK ( 9.00 sec) ch2o_xc_dip47.inp - OK ( 6.56 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-6 (72 of 538) done in 75.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.36 sec) si8_broy_stm.inp -30.92831595 OK ( 1.35 sec) si8_broy_wc.inp 1902.197113 OK ( 4.70 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 5.05 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 6.57 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 0.95 sec) si8_modified_broy_dav_t300.inp -30.90686564 OK ( 0.94 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 1.10 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 0.86 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 1.32 sec) si8_broy_std_md.inp -31.06548771 OK ( 1.87 sec) si8_broy_dav_md.inp -31.07283551 OK ( 1.82 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 1.80 sec) si8_broy_ch.inp -30.95911274 OK ( 1.25 sec) mao_1.inp -34.30168602 OK ( 6.17 sec) mao_2.inp -34.30168602 OK ( 4.43 sec) mao_3.inp -34.30168602 OK ( 5.98 sec) mao_4.inp -16.76483187 OK ( 6.57 sec) mao_5.inp -17.15424637 OK ( 1.82 sec) local_energy.inp -34.30165996 OK ( 2.17 sec) local_stress.inp:E_total -31.06560243 OK ( 3.64 sec) local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK H2-spline3.inp -1.06464612 OK ( 0.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-8 (73 of 538) done in 61.08 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-2 HF-nlcc.inp - OK ( 1.48 sec) HF-admm-nlcc.inp - OK ( 4.99 sec) h2o_p1.inp 16.14046237 OK ( 3.54 sec) h2o_p2.inp 19.29156379 OK ( 2.93 sec) h2o_p3.inp 0.7349600772 OK ( 4.44 sec) h2o_p4.inp 0.7133228481 OK ( 4.29 sec) h2o_p5.inp 21.01133768 OK ( 6.79 sec) HF-ec1.inp - OK ( 3.40 sec) HF-ec2.inp - OK ( 3.16 sec) HF-ec3.inp - OK ( 1.84 sec) HF-ec4.inp - OK ( 3.55 sec) HF-ec5.inp - OK ( 3.10 sec) HF-ec6.inp - OK ( 5.50 sec) HF-ec7.inp - OK ( 2.97 sec) HF-uf1.inp - OK ( 5.23 sec) h2o-admm-gapw-stress-debug-1.inp - OK ( 6.90 sec) h2o-admm-gapw-pbe-stress-debug-1.inp - OK ( 7.28 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M011 -21.23234042 OK ( 4.22 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M031 -230293.7462 OK O2-admmq-gapw-open-shell-accurate-stress.inp 2681.485758 OK ( 5.02 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-2 (74 of 538) done in 80.64 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.36 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.44 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.45 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.33 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.37 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.45 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 1.95 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 3.19 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 2.66 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.97 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 3.08 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 3.85 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 3.14 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.17 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.59 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 11.32 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 10.67 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.74 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.54 sec) si8-smearing-rtp-dens.inp -31.02204084 OK ( 7.03 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97736204 OK ( 6.38 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.66 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.09 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.10 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 0.83 sec) si8-smearing-rtp-dens-restart.inp -31.00986804 OK ( 3.23 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-5 (75 of 538) done in 82.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kg H2_MD.inp -3.154884768 OK ( 5.28 sec) H2_MD-2.inp -3.154887414 OK ( 4.94 sec) H2_MD-3.inp -2.128219671 OK ( 2.58 sec) H2-libxc.inp -3.045353064 OK ( 0.42 sec) H2-libxc-gapw-stress.inp -3.351366612 OK ( 1.82 sec) H2-libxc-gapw_xc-stress.inp -3.041149903 OK ( 0.76 sec) H2-kg-mgga-gapw-stress.inp:M011 -3.351471299 OK ( 2.77 sec) H2-kg-mgga-gapw-stress.inp:M031 -16278.49446 OK H2-kg-mgga-gapw_xc-stress.inp:M011 -3.041202619 OK ( 1.27 sec) H2-kg-mgga-gapw_xc-stress.inp:M031 -135539.2803 OK H2-libxc-ot.inp -3.045353064 OK ( 1.32 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.77 sec) geo-phase-1.inp -2.229629129 OK ( 7.69 sec) geo-phase-2.inp - OK ( 0.14 sec) H2_KG-1.inp -3.085715087 OK ( 0.44 sec) H2_KG-1-gapw-stress.inp -3.101412367 OK ( 0.53 sec) H2_KG-1-gapw_xc-stress.inp -3.079835027 OK ( 0.70 sec) H2_KG-2.inp -3.226998424 OK ( 1.65 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 0.75 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 0.97 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.83 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.94 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.79 sec) H2_H2O_ks.inp -18.13022962 OK ( 0.69 sec) H2_H2O_lsks.inp -18.13022586 OK ( 0.70 sec) H2-none.inp -3.359679775 OK ( 1.32 sec) H2_H2O-vdW.inp -18.14900339 OK ( 0.73 sec) H2_H2O-lri.inp 0.000114578912 OK ( 2.96 sec) H2_H2O-kglri.inp -18.31574299 OK ( 4.12 sec) H2_H2O-kglri-gapw-stress.inp -18.31452815 OK ( 5.42 sec) H2_H2O-kglri-gapw_xc-stress.inp -18.3147687 OK ( 5.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kg (76 of 538) done in 58.90 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.12 sec) c2h4.inp -311.7837339 OK ( 0.09 sec) ch2o.inp -475.5869878 OK ( 0.20 sec) ch4.inp -180.0547149 OK ( 0.11 sec) ch4-restart.inp -180.0547149 OK ( 0.09 sec) h2o.inp -348.5620132 OK ( 0.42 sec) h2o_lsd.inp -348.5620132 OK ( 0.48 sec) h2op.inp -325.3545797 OK ( 0.10 sec) hcn.inp -346.4968612 OK ( 0.09 sec) hf.inp -499.9850666 OK ( 0.52 sec) nh4.inp -256.9896545 OK ( 0.23 sec) st.inp -2068.332961 OK ( 0.75 sec) ch4-ot.inp -180.0547149 OK ( 0.67 sec) h2o_lsd-ot.inp -348.5620131 OK ( 6.14 sec) O-ROKS.inp -316.09952 OK ( 0.10 sec) O2-ROKS.inp -641.5694794 OK ( 0.46 sec) NO2-ROKS.inp -746.4119575 OK ( 0.42 sec) c2h4_rm1.inp -306.7650672 OK ( 0.12 sec) h2op_2.inp -329.258434 OK ( 1.45 sec) h2po4.inp -2630.346133 OK ( 3.16 sec) geom.inp -5484.981154 OK ( 4.55 sec) b2h6_pm6.inp -191.2693215 OK ( 0.42 sec) ch2o_pm6.inp -440.2305129 OK ( 0.39 sec) hcn_pm6.inp -314.5286831 OK ( 0.35 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.45 sec) hcl.inp -277.9825332 OK ( 0.13 sec) brcl.inp -421.7043924 OK ( 0.15 sec) sih_x.inp -96.26092844 OK ( 0.11 sec) sih_y.inp -96.26092844 OK ( 0.10 sec) tio.inp -349.2495412 OK ( 0.11 sec) tio_noheader.inp -349.2495412 OK ( 0.11 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.09 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.09 sec) h2o_gks.inp -312.5023836 OK ( 0.13 sec) h2o_gks_p.inp -312.5025523 OK ( 1.25 sec) h2o_gks_e.inp -312.2850627 OK ( 1.21 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.41 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.39 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.44 sec) dimer_atprop.inp -697.0821151 OK ( 1.09 sec) h2o_vib.inp:Vib_freq 1922.908914 OK ( 1.95 sec) h2o_vib.inp:Vib_frc_const 0.1515236112 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest (77 of 538) done in 29.65 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-4 acn.inp -0.1881815957 OK ( 0.98 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.37 sec) nh3-meta-ref.inp - OK ( 0.79 sec) nh3-meta-ref2.inp - OK ( 0.26 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.11 sec) ethene_colv0.inp 0.006463893108 OK ( 0.91 sec) ethene_colv1.inp 0.006465626681 OK ( 0.95 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.97 sec) ethene_colv2.inp 0.01767438685 OK ( 1.09 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.92 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.92 sec) H2O-restraint.inp 0.00160734238 OK ( 0.14 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.30 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.29 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.24 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.25 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.23 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.35 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.31 sec) loop.inp -1.109752142 OK ( 0.35 sec) pentadiene.inp 0.03471293069 OK ( 0.47 sec) cyhex.inp 0.03344674451 OK ( 0.49 sec) cycbut.inp 0.1466999556 OK ( 0.51 sec) H2O-1.inp -0.0001707547128 OK ( 0.20 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.17 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.16 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.17 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.18 sec) h2o2_amber.inp 0.03791021745 OK ( 0.29 sec) gly_amber.inp -0.007347946905 OK ( 0.35 sec) mol_amber.inp -0.00785339124 OK ( 0.34 sec) acn_respa.inp -0.1612282397 OK ( 0.95 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.24 sec) nh3_wat-restraint-fixd-3.inp -0.0060875633 OK ( 0.84 sec) nh3_wat-restraint-fixd-4.inp -0.0060878932 OK ( 0.22 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.22 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.20 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.67 sec) ethene_colv1_growth_lim.inp 0.008771620652 OK ( 0.77 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.31 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.23 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.02 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.79 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.80 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 1.07 sec) H2O-meta-combine.inp 0.001050112567 OK ( 0.36 sec) lewis.inp -25.42349944 OK ( 0.50 sec) test_combine.inp 0.0009719808228 OK ( 0.92 sec) nh3_bfgs_r_inverse.inp -6.37306e-05 OK ( 0.21 sec) nh3_bfgs_inverse.inp -6.37288e-05 OK ( 0.35 sec) nh3_bfgs_inverse_r_direct.inp -6.37306e-05 OK ( 0.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-4 (78 of 538) done in 29.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.24 sec) N3-2.inp -29.65939373 OK ( 1.29 sec) N3-3.inp -29.49122674 OK ( 1.65 sec) N3-4.inp -29.2153556 OK ( 1.32 sec) N3-5.inp -29.50709985 OK ( 2.91 sec) N3-6.inp -29.4719005 OK ( 1.72 sec) N3-7.inp -29.3532816 OK ( 2.01 sec) N3-8.inp -27.52917559 OK ( 1.07 sec) N3-9.inp -29.51855154 OK ( 0.57 sec) N3-10.inp -29.76885497 OK ( 0.71 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.45 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 0.48 sec) H-1.inp -0.4874805213 OK ( 0.41 sec) H-2.inp -0.4874758872 OK ( 0.24 sec) H2O-1.inp -15.4223921 OK ( 0.19 sec) H2O.inp -17.16150636 OK ( 0.70 sec) H2O-covariant.inp -17.16150636 OK ( 0.94 sec) H2O-dist-1.inp -34.28553811 OK ( 0.39 sec) H2O-dist-2.inp -34.28553811 OK ( 0.32 sec) H2O-dist-3.inp -34.28553811 OK ( 0.34 sec) H2O-dist-4.inp -34.28553811 OK ( 0.47 sec) H2O-dist-8.inp -33.4701239 OK ( 0.32 sec) H2_trip.inp -0.7174062327 OK ( 0.82 sec) C-sic-1.inp -5.301453041 OK ( 1.08 sec) C-sic-2.inp -5.327605754 OK ( 1.08 sec) C-sic-lbfgs.inp -5.306184703 OK ( 4.69 sec) C_ot.inp -5.337464545 OK ( 0.38 sec) C_fermi.inp -5.341092846 OK ( 0.32 sec) H2O-plan-2.inp - OK ( 1.63 sec) H2O-plan-3.inp - OK ( 1.73 sec) H2O-broy.inp -15.92280593 OK ( 0.41 sec) H2O-dist-17.inp -33.4701239 OK ( 0.20 sec) CH4-1.inp -7.945068706 OK ( 3.74 sec) CH4-2.inp -7.945068706 OK ( 2.91 sec) CH4-3.inp -7.945068706 OK ( 3.67 sec) CH4-chebyshev.inp -7.945068706 OK ( 6.87 sec) CH4-lbfgs.inp -7.945072014 OK ( 3.90 sec) CH4-lbfgs-rejected-update.inp:E_total -7.945072014 OK ( 3.47 sec) CH4-lbfgs-rejected-update.inp:OT_lbfgs_skipped_update - OK CH4-lbfgs-diis.inp:E_total -7.945072014 OK ( 4.64 sec) CH4-lbfgs-diis.inp:OT_lbfgs_update - OK CH4-lbfgs-diis.inp:OT_diis_update - OK CH4-fermi-low-rank.inp -15.93664757 OK ( 5.32 sec) CH4-fermi-low-rank-fft.inp -15.93664757 OK ( 4.23 sec) CH4-fermi-low-rank-full.inp -15.93664757 OK ( 4.97 sec) H2-lattice-s-inverse.inp -2.156632575 OK ( 0.61 sec) H2-lattice-single-inverse.inp -2.156632575 OK ( 0.63 sec) H2-lattice-auto.inp:E_total -8.624611232 OK ( 2.94 sec) H2-lattice-auto.inp:OT_lattice_fft_fallback - OK H2-lattice-auto-defect.inp:E_total -9.409028792 OK ( 2.51 sec) H2-lattice-auto-defect.inp:OT_lattice_fft_fallback - OK H2-lattice-auto-selected.inp:E_total -17.29649835 OK ( 6.51 sec) H2-lattice-auto-selected.inp:OT_lattice_fft_selected - OK H2-lattice-covariant.inp -2.156632575 OK ( 0.80 sec) H2-lattice-local-defect.inp:E_total -4.385713927 OK ( 1.43 sec) H2-lattice-local-defect.inp:OT_lattice_local_correction - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-2 (79 of 538) done in 90.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.58 sec) H2O-6.inp -17.14603642 OK ( 0.25 sec) H2-geo-1.inp -1.108239731 OK ( 0.43 sec) H2-geo-2.inp -1.123652437 OK ( 1.22 sec) H2-geo-3.inp -1.123652335 OK ( 1.08 sec) H2-geo-4.inp -1.091085736 OK ( 2.70 sec) H2-geo-5.inp -1.151548651 OK ( 8.60 sec) Cu.inp -64.51883503 OK ( 0.53 sec) H2O-debug-1.inp -8.120845918 OK ( 1.42 sec) H2O-debug-2.inp -16.00183627 OK ( 1.71 sec) H2O-debug-3.inp -15.74262975 OK ( 1.41 sec) H2O-debug-4.inp -15.74262975 OK ( 2.28 sec) H2O-debug-5.inp -0.5351298661 OK ( 3.78 sec) H2O-debug-6.inp -0.5351259941 OK ( 6.92 sec) H2O-debug-7.inp:E_total -34.0112205 OK ( 5.63 sec) H2O-debug-7.inp:Molecular_moment_x -0.649054 OK H2O-debug-8.inp -0.4829712308 OK ( 3.19 sec) C2H4-meta.inp -14.34745108 OK ( 0.91 sec) test-pdb.inp -115.7799696 OK ( 1.30 sec) H2O+SC.inp - OK ( 1.29 sec) spin_restraint.inp -4.638751145 OK ( 4.08 sec) H2O-meta_g.inp -17.16168354 OK ( 4.49 sec) H2O-meta_hydro.inp -77.65379786 OK ( 2.62 sec) H2O-7.inp -17.14737299 OK ( 1.51 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.00 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.15 sec) H2O_wavelet_XY.inp -16.58705135 OK ( 2.07 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.83 sec) H2O_wavelet_YZ.inp -16.58705135 OK ( 1.62 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.45 sec) H2O-8.inp -16.99998002 OK ( 0.46 sec) H2O-9.inp -17.16151289 OK ( 3.83 sec) H.inp -0.4034550831 OK ( 0.52 sec) basis_none_1.inp -17.10979009 OK ( 5.27 sec) basis_none_2.inp -17.1109803 OK ( 1.41 sec) cell-1.inp -21.04965572 OK ( 0.61 sec) cell-2.inp -21.04980251 OK ( 0.55 sec) He3_multi_ddapc.inp -7.583748827 OK ( 1.80 sec) N.inp -9.739199222 OK ( 2.92 sec) N_notfixedMM.inp -9.739199222 OK ( 3.33 sec) h2o-otdiag.inp -17.09951347 OK ( 1.96 sec) h2o-otdiag-irac.inp -17.10802757 OK ( 2.80 sec) h2o-diag.inp -16.10105776 OK ( 0.41 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.71 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.96 sec) H2O-extpot.inp -17.14000272 OK ( 1.62 sec) H-extpot.inp 0.3675831492 OK ( 0.28 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.47 sec) H2O-read_cube.inp -17.16506959 OK ( 2.45 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 2.00 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.18 sec) H2O-gapw.inp -17.13880432 OK ( 1.00 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-4 (80 of 538) done in 104.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-7 ch2o_gapw_t1.inp - OK ( 4.13 sec) ch2o_gapw_t2.inp - OK ( 4.52 sec) ch2o_gapw_t3.inp - OK ( 7.73 sec) ch2o_gapw_t4.inp - OK ( 8.60 sec) h2o_gapw_t5.inp - OK ( 7.42 sec) h2o_gapw_t6.inp - OK ( 6.76 sec) h2o_gapw_t7.inp - OK ( 11.97 sec) ch2o_gapw_xc_t1.inp - OK ( 3.72 sec) ch2o_gapw_xc_t2.inp - OK ( 8.18 sec) ch2o_gapw_xc_t3.inp - OK ( 8.65 sec) ch2o_gapw_xc_t4.inp - OK ( 9.45 sec) h2o_gapw_xc_t5.inp - OK ( 10.30 sec) h2o_gapw_xc_t6.inp - OK ( 13.38 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-7 (81 of 538) done in 104.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627757 OK ( 6.75 sec) CH3-BP-MO_NO_DIAG.inp -7.379627757 OK ( 6.37 sec) CH3-BP-CAUCHY.inp -7.379627757 OK ( 6.67 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 3.36 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 2.93 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 1.54 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 4.52 sec) MD-1.inp -8.04251886 OK ( 5.50 sec) H2-geo-ALL.inp -1.155603005 OK ( 5.67 sec) MD-2-ALL.inp -8.053207117 OK ( 11.93 sec) H2-geo-XC.inp -1.152015418 OK ( 7.27 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 1.89 sec) H2O-admm-emd.inp -16.85350733 OK ( 4.73 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-gapw (82 of 538) done in 69.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.68 sec) H2O-rks-otcg.inp 0.008104246193 OK ( 2.87 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.49 sec) H2O-uks-otcg.inp 0.007082567452 OK ( 2.18 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.62 sec) H2O-rks-otcg-mulliken.inp 0.04016161493 OK ( 5.87 sec) H2O-uks-diag-mulliken.inp 0.04340510176 OK ( 1.40 sec) H2O-uks-otcg-mulliken.inp 0.04340807276 OK ( 5.78 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.81 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.40 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 0.93 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 1.43 sec) H2O-uks-otcg-lowdin_j.inp -17.04455352 OK ( 1.31 sec) H2O-uks-otcg-tensorial.inp -17.0821902 OK ( 3.10 sec) H2O-rks-u_ramping.inp 0.04016322999 OK ( 4.40 sec) H2O-uks-u_ramping.inp 0.04016727344 OK ( 4.64 sec) H2O-rks-u_ramping_reset.inp 0.04016218154 OK ( 6.06 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 10.02 sec) H2O-uks-otcg-tensorial_force.inp 0.0003204718765 OK ( 3.43 sec) H2O-rks-diag-lowdin_force.inp - OK ( 1.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-plus_u (83 of 538) done in 60.69 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 4.92 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 8.54 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 5.60 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 4.47 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 2.81 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 4.25 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 5.01 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 4.36 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 3.89 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 4.74 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.44 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 8.60 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 8.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-embed (84 of 538) done in 66.70 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 2.13 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 2.10 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.248 OK 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 3.39 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.622 OK 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.164 OK ( 3.50 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.164 OK ( 2.83 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.197 OK 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.115 OK 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 2.10 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.39 OK ( 8.91 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ.inp 10.383 OK ( 8.63 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_virt.inp 10.387 OK ( 7.65 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ_virt_smear.inp 10.388 OK ( 8.48 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym.inp 10.39 OK ( 7.06 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym_occ_virt_smear.inp 10.388 OK ( 6.98 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.872 OK ( 8.10 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-scalable-gw (85 of 538) done in 71.85 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-p-efield H2O-field-gopt.inp -17.10019431 OK ( 1.89 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 3.12 sec) H2O-field.inp -16.55393362 OK ( 0.45 sec) H2O-field-lsd.inp -16.54297492 OK ( 1.04 sec) H2O-field-list.inp -17.11009746 OK ( 18.56 sec) H2O-field-file.inp -17.11009746 OK ( 16.71 sec) HF-field.inp -24.70767796 OK ( 2.48 sec) HF-field-gopt.inp -24.70327142 OK ( 8.95 sec) HF-field-debug.inp - OK ( 14.38 sec) HF-dfilter-debug.inp - OK ( 9.59 sec) HF-dfield-gopt.inp -24.70417206 OK ( 4.82 sec) HF-dfield.inp -24.7040434 OK ( 3.49 sec) HF-dfield-debug.inp - OK ( 9.16 sec) HF-loc-field.inp -24.70412191 OK ( 3.17 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 7.33 sec) HF-loc-field-debug.inp - OK ( 8.80 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-p-efield (86 of 538) done in 113.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.41 sec) water_3_ddist.inp 0.01243314906 OK ( 0.99 sec) JAC_distr.inp -123.3535437 OK ( 8.35 sec) cf_genpot.inp -0.4377479285 OK ( 0.12 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.73 sec) Si_tersoff.inp -4.410687231 OK ( 0.48 sec) Si_tersoff_2.inp -1.687751308 OK ( 4.39 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.65 sec) C_tersoff.inp -97.15456117 OK ( 0.22 sec) SiH_tersoff.inp -3.433439655 OK ( 0.15 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.85 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.65 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.00 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.56 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.59 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.54 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.59 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.65 sec) cubane_15.inp 0.1143720633 OK ( 0.41 sec) cubane_0.inp 0.1143720633 OK ( 0.43 sec) pdb_kind_mass.inp 2 OK ( 0.04 sec) cf_genpot_debug.inp - OK ( 0.14 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 0.93 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.50 sec) argon_ext.inp 0.01844193736 OK ( 0.68 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.12 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.13 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.13 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.33 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.34 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.36 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.35 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.37 sec) tabpot_total.inp -2.196556655 OK ( 0.50 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.48 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.45 sec) tabpot_res-res.inp 2.364469116 OK ( 0.47 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-6 (87 of 538) done in 30.08 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-4 h2o_dip40.inp - OK ( 4.42 sec) h2o_dip41.inp - OK ( 4.28 sec) h2o_dip42.inp - OK ( 3.59 sec) ch2o_dip45.inp - OK ( 2.15 sec) ch2o_dip46.inp - OK ( 8.45 sec) ch2o_dip47.inp - OK ( 6.90 sec) ch2o_dip48.inp - OK ( 8.94 sec) h2o_xc_dip40.inp - OK ( 3.79 sec) h2o_xc_dip41.inp - OK ( 4.22 sec) h2o_xc_dip42.inp - OK ( 4.46 sec) ch2o_xc_dip45.inp - OK ( 6.05 sec) ch2o_xc_dip46.inp - OK ( 6.50 sec) ch2o_xc_dip47.inp - OK ( 6.48 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-4 (88 of 538) done in 70.22 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.46 sec) H2O-print.inp -17.13993294 OK ( 4.87 sec) H2O-OT-1.inp -17.13993289 OK ( 1.32 sec) H2O-OT-2.inp -17.13993271 OK ( 1.23 sec) H2O-OT-3.inp -17.14010566 OK ( 2.25 sec) H2O-OT-4.inp -17.13983665 OK ( 0.71 sec) H2O-OT-5.inp -17.1402812 OK ( 0.42 sec) H2-1.inp -0.956353661 OK ( 1.77 sec) H2-2.inp -0.9315904261 OK ( 0.88 sec) H2-3.inp -0.9576445989 OK ( 1.26 sec) Ar-14.inp -20.95260104 OK ( 0.22 sec) Ar-15.inp -20.94915329 OK ( 0.36 sec) Ar-16.inp -20.95260104 OK ( 0.30 sec) Ar-17.inp -20.9491533 OK ( 1.15 sec) Ar-18.inp -20.95260104 OK ( 0.18 sec) Ar-19.inp -20.9491533 OK ( 0.40 sec) Ar-20.inp -20.95260104 OK ( 0.22 sec) Ar-21.inp -20.9491533 OK ( 0.44 sec) H2O-7.inp -16.61131961 OK ( 0.35 sec) H2O-8.inp -16.81101121 OK ( 3.71 sec) H2O-9.inp -16.81101158 OK ( 1.88 sec) H2O-10.inp -16.81101158 OK ( 0.39 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.51 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.11 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.39 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.31 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 0.93 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.67 sec) H2O-bs_input.inp -17.13993294 OK ( 0.64 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.69 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.39 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.45 sec) H2O-magnetic.inp - OK ( 0.70 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-1 (89 of 538) done in 38.58 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-pseudo C-HF-q4.inp 7.454122739 OK ( 5.33 sec) C-HF-q4-semi.inp 7.453233039 OK ( 5.02 sec) C-rsPBE-q4-semi.inp 7.373876006 OK ( 5.84 sec) C-rsPBE-q4-num.inp 7.37387596 OK ( 1.51 sec) C-rsPBE-q4-num-herm.inp 7.373875904 OK ( 2.17 sec) H-B3LYP-q1.inp 2.542863697 OK ( 5.55 sec) O-B97-q6.inp 30.4819188 OK ( 4.43 sec) O-PBE0-q6.inp 2038.860371 OK ( 2.64 sec) O_KG.inp 0.09385716531 OK ( 0.05 sec) C_nlcc_1.inp -6.84135038 OK ( 0.06 sec) C_nlcc_2.inp -6.886838337 OK ( 0.14 sec) C_nlcc_3.inp 21.52293673 OK ( 2.47 sec) C_nlcc_4.inp 1463.24055 OK ( 8.14 sec) upf1.inp -5.352864658 OK ( 0.24 sec) upf2.inp -5.36388612 OK ( 0.19 sec) ecp1.inp -5.362932802 OK ( 0.07 sec) ecp2.inp -5.362932802 OK ( 0.05 sec) ecp3.inp -14.88276637 OK ( 0.05 sec) C_basis1.inp -37.74772165 OK ( 0.13 sec) C_basis2.inp -37.72883537 OK ( 0.05 sec) C_basis3.inp -13.92378274 OK ( 0.13 sec) C_grb.inp -5.360945665 OK ( 0.21 sec) C_grb2.inp -5.360945665 OK ( 0.22 sec) Li_NLCC.inp 0.5527955347 OK ( 0.89 sec) Au.inp -136.5833227 OK ( 0.07 sec) H-ECPGTH.inp - OK ( 0.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-pseudo (90 of 538) done in 46.02 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 1.59 sec) NO2_lsd.inp -41.80953287 OK ( 1.93 sec) Ar-2.inp -21.04944231 OK ( 1.70 sec) Ar-3.inp -21.04610872 OK ( 1.42 sec) Ar-4.inp -21.0235417 OK ( 1.52 sec) Ar-5.inp -20.99356123 OK ( 1.55 sec) pyridine.inp -57.88808977 OK ( 2.34 sec) Ar-12.inp -20.98454527 OK ( 1.39 sec) Ar-6.inp -63.10192148 OK ( 1.57 sec) Ar-7.inp -63.10192148 OK ( 1.66 sec) Ar-8.inp -63.10192148 OK ( 1.22 sec) Ar-9.inp -63.29915444 OK ( 1.50 sec) Ar-10.inp -63.29916456 OK ( 1.32 sec) Ar-11.inp -63.29916456 OK ( 1.41 sec) Ar-13.inp -21.1988777 OK ( 2.18 sec) K2.inp -0.3765297932 OK ( 1.76 sec) H2.inp:E_total -1.06345575 OK ( 1.47 sec) H2.inp:QS_MO_OCCUPATION_STATS - OK H2O-geoopt.inp -17.15265559 OK ( 2.23 sec) H2O-fixed.inp -17.15247383 OK ( 2.35 sec) h2o_dip_berry.inp 2.916463 OK ( 1.95 sec) h2o_dip_berry_trajectory.inp:Dipole_trajectory_norm 2.038389353 OK ( 2.02 sec) h2o_dip_berry_trajectory.inp:Dipole_trajectory_cell_xx 50.8179012 OK h2o_dip_iso.inp 2.8853975 OK ( 1.69 sec) H2-inpp.inp - OK ( 1.32 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 1.58 sec) core_pp_1.inp -17.06757317 OK ( 1.40 sec) core_pp_2.inp -16.52445511 OK ( 1.54 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 1.21 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 1.35 sec) Ar-fine-1.inp -21.10344502 OK ( 1.41 sec) H2O-none.inp -17.64549062 OK ( 1.34 sec) H2O-noheader.inp -17.64549062 OK ( 1.30 sec) h4.t1.inp -2.092710011 OK ( 1.50 sec) h4.t2.inp -1.169085773 OK ( 1.79 sec) h4.t3.inp -2.027288092 OK ( 1.44 sec) h4.t4.inp 2.205453342 OK ( 1.47 sec) h4.t5.inp -2.092710011 OK ( 1.23 sec) h2.t1.inp -1.136675562 OK ( 3.71 sec) h2.t2.inp -1.136675562 OK ( 4.03 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 13.96 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 1.64 sec) Li2-2-nSCF-EV93.inp:M053 -3.888849127 OK ( 1.80 sec) Li2-2-nSCF-EV93.inp:E_gap_DFT_2 0.05449668078 OK Li2-2-nSCF-EV93.inp:M048 -0.1289939049 OK Ne_debug.inp -34.3345711 OK ( 4.41 sec) ghost_md.inp - OK ( 2.58 sec) hf.inp -19.51410572 OK ( 1.90 sec) He_PBE.inp -1.143985245 OK ( 1.76 sec) h2q.inp:E_total -0.7616221059 OK ( 1.41 sec) h2q.inp:COMMUTATOR_HR_X 4.560125368 OK h2q.inp:COMMUTATOR_HR_Y 5.467444138 OK h2q.inp:COMMUTATOR_HR_Z 4.560125368 OK moldip_voronoi.inp -41.88176215 OK ( 3.96 sec) h2test.inp -1.065313988 OK ( 9.63 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-1 (91 of 538) done in 108.40 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 4.49 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 4.18 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 2.80 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 2.14 sec) H2O-ls-rtp.inp -17.08907733 OK ( 3.90 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.02 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 1.81 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 3.78 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 1.21 sec) emd-KG.inp -18.11820187 OK ( 2.83 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 2.85 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 2.18 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 7.14 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 24.96 sec) H2O2-emd-overlap-second-deriv.inp 0.901511984 OK ( 17.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ls-rtp (92 of 538) done in 82.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.06 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.17 sec) H2O-hfx-3.inp -75.9481666 OK ( 1.14 sec) CH-hfx-md.inp -38.26470346 OK ( 3.60 sec) CH-hfx-md-2.inp -38.26470346 OK ( 4.00 sec) H2O_pw.inp -3.790936332 OK ( 2.89 sec) H2O_pw_a.inp -3.859607725 OK ( 3.05 sec) H2O_pw_b.inp -1.922514227 OK ( 2.73 sec) 4H2O-disk.inp -303.0074786 OK ( 5.29 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 5.84 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 8.17 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.22 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.28 sec) H2O-hfx-emd.inp -16.87592804 OK ( 12.30 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 6.08 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 6.99 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.81 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 7.00 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 4.53 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 3.93 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 4.85 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 7.06 sec) H2-full.inp -8.522369091 OK ( 2.49 sec) H2-ADMM-full.inp -8.855712553 OK ( 5.85 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx (93 of 538) done in 107.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 7.14 sec) h2o_f22.inp -17.20665852 OK ( 5.22 sec) h2o_f23.inp -16.71305486 OK ( 7.04 sec) h2o_f24.inp -17.20659625 OK ( 11.49 sec) h2o_f26.inp -16.75786294 OK ( 6.48 sec) h2o_f27.inp -16.75663935 OK ( 8.33 sec) h2o_f28.inp -16.74272726 OK ( 6.58 sec) h2o_f29.inp -17.20900691 OK ( 5.84 sec) h2o_f30.inp -17.20340628 OK ( 9.08 sec) h2o_f31.inp -17.21362922 OK ( 8.26 sec) h2o_f32.inp -17.21067863 OK ( 8.93 sec) h2o_f33.inp -16.75717078 OK ( 11.75 sec) h2o_f34.inp -16.75710416 OK ( 10.26 sec) h2o_f35.inp -16.75717078 OK ( 9.53 sec) h2o_f36.inp -16.6827279 OK ( 10.02 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-3 (94 of 538) done in 125.95 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 1.03 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 1.92 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7817 OK ( 2.69 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 1.39 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 1.59 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7415 OK ( 2.70 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK TDA_H2O_PBE_G0W0_NTOs.inp 0.01984 OK ( 1.18 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 1.35 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 2.61 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 1.38 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 2.34 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 3.44 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9538 OK ( 3.33 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.4915 OK ( 3.18 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7044 OK TDA_H2O_PBE_G0W0_ITERDIAG.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 0.97 sec) TDA_H2O_PBE_G0W0_ITERDIAG.inp:M113 0.014 OK BSE_H2O_PBE_G0W0_ITERDIAG_MK.inp:BSE_1st_excit_ener 7.7251 OK ( 1.44 sec) BSE_H2O_PBE_G0W0_ITERDIAG_MK.inp:M114 0.014 OK BSE_H2O_PBE_G0W0_bsenv-GW.inp:BSE_1st_excit_ener 8.0046 OK ( 3.84 sec) BSE_H2O_PBE_G0W0_bsenv-GW.inp:M114 0.014 OK TDA_H2O_PBE_G0W0_bsenv-GW_ITERDIAG.inp:BSE_1st_excit_ener_TDA 8.0482 OK ( 3.02 sec) TDA_H2O_PBE_G0W0_bsenv-GW_ITERDIAG.inp:M113 0.015 OK TDA_H2O_PBE_UKS_KS_bsenv-GW.inp:BSE_1st_excit_ener_UKS -1.7514 OK ( 4.18 sec) TDA_H2O_PBE_UKS_KS_bsenv-GW.inp:BSE_2nd_excit_ener_UKS -0.7794 OK TDA_H2O_PBE_UKS_KS_bsenv-GW.inp:BSE_osc_str_n11_UKS 0.191 OK BSE_H2O_PBE_G0W0_ITERDIAG_OS.inp:BSE_1st_excit_ener 7.7251 OK ( 1.69 sec) BSE_H2O_PBE_G0W0_ITERDIAG_OS.inp:M114 0.014 OK TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 4.62 sec) TDA_H2_PBE_UKS_KS.inp:BSE_1st_excit_ener_UKS 0.5127 OK ( 8.39 sec) TDA_H2_PBE_UKS_KS.inp:BSE_2nd_excit_ener_UKS 6.2622 OK TDA_H2_PBE_UKS_KS.inp:BSE_osc_str_n2_UKS 0.295 OK ABBA_H2_PBE_UKS_G0W0.inp:BSE_1st_excit_ener_UKS_ABBA 10.5924 OK ( 7.86 sec) ABBA_H2_PBE_UKS_G0W0.inp:BSE_2nd_excit_ener_UKS_ABBA 15.8565 OK ABBA_H2_PBE_UKS_G0W0.inp:BSE_osc_str_n2_UKS_ABBA 0.589 OK ABBA_H2_PBE_UKS_G0W0.inp:BSE_ampl_n2_UKS_ABBA 0.7132 OK TDA_O2_PBE_UKS_G0W0.inp:BSE_1st_excit_ener_UKS 5.6071 OK ( 5.73 sec) TDA_O2_PBE_UKS_G0W0.inp:BSE_2nd_excit_ener_UKS 5.6071 OK ABBA_O2_PBE_UKS_G0W0.inp:BSE_1st_excit_ener_UKS_ABBA 5.5517 OK ( 6.71 sec) ABBA_O2_PBE_UKS_G0W0.inp:BSE_2nd_excit_ener_UKS_ABBA 5.5517 OK TDA_O2_PBE_UKS_G0W0_CUTOFF.inp:BSE_1st_excit_ener_UKS 5.6185 OK ( 5.73 sec) TDA_O2_PBE_UKS_G0W0_CUTOFF.inp:BSE_2nd_excit_ener_UKS 5.6185 OK TDA_O2_PBE_UKS_G0W0_CUTOFF_CORR_ALL.inp:BSE_1st_excit_ener_UKS 5.6185 OK ( 7.38 sec) TDA_O2_PBE_UKS_G0W0_CUTOFF_CORR_ALL.inp:BSE_2nd_excit_ener_UKS 5.6185 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-bse (95 of 538) done in 91.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-5 si8_pmix.inp -31.06537866 OK ( 2.93 sec) si8_kerker.inp -31.06508598 OK ( 4.37 sec) si8_pulay.inp -31.06537121 OK ( 1.25 sec) si8_broy.inp -31.06537114 OK ( 1.29 sec) si8_pulay_md.inp -31.06829331 OK ( 2.60 sec) si8_pulay_skip.inp -31.06537122 OK ( 1.65 sec) si8_pulay_reduce.inp -31.06537121 OK ( 1.21 sec) si8_pulay_restore.inp -31.06537121 OK ( 1.17 sec) si8_pulay_inverse.inp -31.06537121 OK ( 1.13 sec) si8_pulay_inv_dbcsr.inp -31.06537121 OK ( 1.50 sec) si8_pulay_off.inp -31.06537121 OK ( 1.07 sec) si8_pmix_nosmear_mocubes.inp -31.06537866 OK ( 2.76 sec) si8_pulay_mocubes.inp -31.06537121 OK ( 1.33 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.15 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 1.20 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 1.36 sec) si7c_broy_gapw.inp -32.75458171 OK ( 1.54 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 1.72 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.44 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 1.78 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-5 (96 of 538) done in 33.47 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-4 test01.inp:TDDFPT_Check_Energy 0.97637117 OK ( 3.04 sec) test01.inp:TDDFPT_Check_Osc_Strength 0.53186934 OK test02.inp:TDDFPT_Check_Energy 1.021322 OK ( 4.50 sec) test02.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK test03.inp:TDDFPT_Check_Energy 1.021322 OK ( 3.64 sec) test03.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK test04.inp:TDDFPT_Check_Energy 1.0264053 OK ( 6.52 sec) test04.inp:TDDFPT_Check_Osc_Strength 0.53056622 OK test05.inp:TDDFPT_Check_Energy 1.0177158 OK ( 4.63 sec) test05.inp:TDDFPT_Check_Osc_Strength 0.53053109 OK test06.inp:TDDFPT_Check_Energy 1.0204007 OK ( 4.63 sec) test06.inp:TDDFPT_Check_Osc_Strength 0.51211743 OK test07.inp:TDDFPT_Check_Energy 1.0179153 OK ( 4.25 sec) test07.inp:TDDFPT_Check_Osc_Strength 0.55939759 OK test08.inp:TDDFPT_Check_Energy 1.0311984 OK ( 6.54 sec) test08.inp:TDDFPT_Check_Osc_Strength 0.53475506 OK test09.inp:TDDFPT_Check_Energy 1.0139457 OK ( 7.49 sec) test09.inp:TDDFPT_Check_Osc_Strength 0.52910627 OK test10.inp:TDDFPT_Check_Energy 0.99728489 OK ( 7.18 sec) test10.inp:TDDFPT_Check_Osc_Strength 0.55020528 OK test11.inp:TDDFPT_Check_Energy 1.0554085 OK ( 6.76 sec) test11.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK test12.inp:TDDFPT_Check_Energy 1.0505778 OK ( 6.35 sec) test12.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK test13.inp:TDDFPT_Check_Energy 1.0554085 OK ( 6.92 sec) test13.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK test14.inp:TDDFPT_Check_Energy 1.0505778 OK ( 4.05 sec) test14.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK test15.inp:TDDFPT_Check_Energy 1.0923143 OK ( 8.52 sec) test15.inp:TDDFPT_Check_Osc_Strength 0.55908674 OK test16.inp:TDDFPT_Check_Energy 1.0636703 OK ( 6.80 sec) test16.inp:TDDFPT_Check_Osc_Strength 0.58252267 OK test17.inp:TDDFPT_Check_Energy 1.7066865 OK ( 3.59 sec) test17.inp:TDDFPT_Check_Osc_Strength 0.32934345 OK test18.inp:TDDFPT_Check_Energy 1.6966961 OK ( 5.29 sec) test18.inp:TDDFPT_Check_Osc_Strength 0.31946871 OK test19.inp:TDDFPT_Check_Energy 1.2103447 OK ( 4.93 sec) test19.inp:TDDFPT_Check_Osc_Strength 0.45307665 OK test20.inp:TDDFPT_Check_Energy 1.2098298 OK ( 3.80 sec) test20.inp:TDDFPT_Check_Osc_Strength 0.45704679 OK test21.inp:TDDFPT_Check_Energy 1.0552232 OK ( 5.31 sec) test21.inp:TDDFPT_Check_Osc_Strength 0.54227698 OK test22.inp:TDDFPT_Check_Energy 1.0913812 OK ( 5.58 sec) test22.inp:TDDFPT_Check_Osc_Strength 0.5837394 OK test23.inp:TDDFPT_Check_Energy 1.0929558 OK ( 7.81 sec) test23.inp:TDDFPT_Check_Osc_Strength 0.55800647 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-4 (97 of 538) done in 128.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 2.45 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.83 sec) Hg_cat.inp -17.608732 OK ( 0.14 sec) Hg_dicat.inp 679.8632992 OK ( 0.06 sec) Hg_dicat2.inp 679.8632992 OK ( 0.06 sec) Hg_dicat3.inp 679.8632992 OK ( 0.07 sec) Fe2.inp -841.181107 OK ( 0.19 sec) FeC.inp -545.0581636 OK ( 0.20 sec) FeH_1cat.inp -427.8308881 OK ( 0.36 sec) FeH_7cat.inp -144.3256927 OK ( 0.23 sec) FeH_8cat.inp -46.77363825 OK ( 0.19 sec) FeH_9cat.inp 11798.83944 OK ( 0.05 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.59 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.79 sec) CH3Cl2.inp -675.2459016 OK ( 1.57 sec) c2h5cl.inp -567.9566287 OK ( 6.54 sec) sio2.inp -655.2614716 OK ( 3.30 sec) stp1.inp -1789.847133 OK ( 0.15 sec) stp2.inp -1866.81 OK ( 0.20 sec) stp3.inp -1830.577374 OK ( 0.21 sec) stp4.inp -1855.59206 OK ( 0.22 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 2.09 sec) zn_1w_debug.inp -329.2945494 OK ( 8.97 sec) H2O-32.inp -10178.11028 OK ( 1.61 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.32 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.21 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.22 sec) 2h2o_disp3.inp -649.140477 OK ( 0.43 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-2-2 (98 of 538) done in 35.28 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 2.98 sec) h2o_dip13.inp 0.1490383186 OK ( 2.55 sec) h2o_dip13b.inp 0.1516718316 OK ( 4.33 sec) h2o_dip13c.inp 0.1686271948 OK ( 5.21 sec) h2o_dip14.inp 0.8157458229 OK ( 5.48 sec) h2o_dip15.inp 0.1769969798 OK ( 5.71 sec) h2o_dip15b.inp 0.1532607085 OK ( 4.76 sec) h2o_dip16.inp 0.1571280933 OK ( 2.01 sec) h2o_dip16b.inp 0.1312796511 OK ( 4.79 sec) h2o_dip17.inp 0.1057790503 OK ( 3.52 sec) h2o_dip18.inp 0.1642328389 OK ( 2.47 sec) h2o_dip19.inp 0.1320112225 OK ( 5.09 sec) h2o_dip20.inp 0.2606203972 OK ( 3.71 sec) h2o_dip21.inp 0.176823912 OK ( 2.76 sec) h2o_dip22.inp 0.1352091642 OK ( 4.11 sec) h2o_dip23.inp 0.2926687791 OK ( 3.18 sec) h2o_dip24.inp 0.1434277931 OK ( 4.26 sec) h2o_dip25.inp 0.1490383186 OK ( 2.98 sec) h2o_dip26.inp 0.8571829439 OK ( 8.10 sec) h2o_dip27.inp 0.8535842331 OK ( 7.99 sec) h2o_dip28.inp 0.8448106301 OK ( 10.06 sec) h2o_dip32.inp 0.7482232589 OK ( 6.35 sec) h2o_dip35.inp 0.1522249946 OK ( 3.14 sec) h2o_dip36.inp 0.1522250782 OK ( 4.94 sec) h2o_dip37.inp 0.1477315732 OK ( 4.16 sec) h2o_dip38.inp -0.1578915708 OK ( 13.72 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-5 (99 of 538) done in 128.37 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.58 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.45 sec) geo_opt_cg_fit.inp -35.28242197 OK ( 0.90 sec) geo_opt_cg_gold.inp -35.28242198 OK ( 0.74 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.17 sec) cell_opt_direct_cg_2pnt.inp -35.64408418 OK ( 0.93 sec) cell_opt_direct_cg_gold.inp -35.64408416 OK ( 2.29 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.61 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.77 sec) cs_geo_opt_cg_2pnt.inp -34.16577572 OK ( 0.51 sec) cs_geo_opt_cg_fit.inp -34.16577576 OK ( 1.12 sec) cs_geo_opt_cg_gold.inp -34.16577575 OK ( 1.08 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.27 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.20 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.72 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.92 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.44 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.43 sec) cell_sym_cubic.inp -129.1224791 OK ( 2.37 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 2.59 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 2.38 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.70 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.64 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 2.57 sec) cell_sym_none.inp -129.2863703 OK ( 2.61 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 2.29 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 2.06 sec) cell_sym_tetragonal_ab.inp -129.2369244 OK ( 2.06 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 2.14 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 2.02 sec) cell_sym_tetragonal.inp -129.2369244 OK ( 2.13 sec) cell_sym_triclinic.inp -129.2863703 OK ( 2.53 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.65 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.31 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.36 sec) cell_opt_constraint_c.inp -1210.524637 OK ( 1.47 sec) cell_opt_constraint_ab.inp -261.4595385 OK ( 0.42 sec) cell_opt_constraint_ax_by_cz.inp -261.4303064 OK ( 0.30 sec) cell_opt_constraint_2d.inp -0.3918972714 OK ( 0.27 sec) cell_opt_constraint_b.inp -261.4733216 OK ( 0.42 sec) cell_opt_constraint_a_keep_angles.inp -261.4733216 OK ( 0.48 sec) cell_opt_keep_volume.inp -16.1363392 OK ( 1.82 sec) cell_opt_keep_volume_symmetry.inp -16.1363392 OK ( 1.39 sec) geo_opt_bfgs_inverse.inp -35.28242207 OK ( 0.41 sec) cell_opt_direct_bfgs_inverse.inp -35.64408421 OK ( 1.47 sec) cell_opt_bfgs_inverse_restart_direct.inp -35.64408421 OK ( 0.23 sec) cell_opt_bfgs_inverse_vib.inp 587.912968 OK ( 0.27 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-opt (100 of 538) done in 62.79 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 1.84 sec) Be_GAPW_XC.inp -14.04552748 OK ( 1.63 sec) Be_GAPW_XC_stress.inp -14.04552748 OK ( 1.69 sec) c8_gapw_xc.inp -44.1487233 OK ( 3.02 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 4.87 sec) H2O_allnopaw.inp -17.12295203 OK ( 3.21 sec) h2o_dist.inp -17.1054542 OK ( 2.61 sec) H2O-gapw-xc.inp -17.16011166 OK ( 1.58 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 1.64 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 1.71 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 1.27 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 3.55 sec) H2O_Onopaw.inp -17.10649913 OK ( 3.47 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 2.04 sec) H2S-gapw-gop.inp -11.25677948 OK ( 2.20 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 2.40 sec) H2S-gapw.inp -11.26889654 OK ( 1.51 sec) H2S-gapw-ot.inp -11.03322843 OK ( 1.75 sec) He2-all.inp -5.047349488 OK ( 1.83 sec) He2-all-md.inp -5.053293958 OK ( 4.28 sec) HF_all_voronoi.inp -24.54186567 OK ( 7.43 sec) HF_gapw_TPSS.inp -24.90257877 OK ( 3.77 sec) HF_voronoi.inp -24.76676883 OK ( 9.03 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 2.37 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 2.17 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 2.47 sec) Na_atom.inp -45.82990213 OK ( 1.75 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 2.55 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 4.23 sec) H2O_gpw.inp -17.10712932 OK ( 5.45 sec) Li-ROKS.inp -6.955858204 OK ( 3.28 sec) NO2-ROKS.inp -41.76059266 OK ( 3.95 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw_xc (101 of 538) done in 96.56 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.16 sec) ch2o_2.inp - OK ( 0.36 sec) ch2o_3.inp -6.465397793 OK ( 0.17 sec) ch2o_4.inp - OK ( 0.74 sec) ch2o_5.inp - OK ( 0.43 sec) ch2o_6.inp - OK ( 0.44 sec) ch2o_7.inp - OK ( 0.71 sec) ch2o_8.inp - OK ( 0.82 sec) ch2o_9.inp - OK ( 0.77 sec) si_kp.inp - OK ( 6.41 sec) si_kp_kpsym.inp:E_total -13.9258635 OK ( 0.89 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK si_kp_kpsym.inp:M072 1.06389954e-15 OK si_kp_kpsym.inp:M031 26111.39654 OK si_kp_kpsym_atomdisp.inp:E_total -13.92586349 OK ( 1.10 sec) si_kp_kpsym_atomdisp.inp:N_special_kpoints 12 OK si_kp_spglib_backend.inp:E_total -13.9258635 OK ( 0.89 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK si_kp_spglib_backend.inp:M072 1.06389954e-15 OK si_kp_spglib_backend.inp:M031 26111.39654 OK si_kp_spglib_reduction_atomdisp.inp:E_total -13.92586349 OK ( 1.02 sec) si_kp_spglib_reduction_atomdisp.inp:N_special_kpoints 12 OK si_kp_kpsym_debug_stress.inp:E_total -13.92597057 OK ( 2.88 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 4 OK si_kp_kpsym_debug_stress.inp:M042 2.83865e-07 OK si_smear.inp - OK ( 3.90 sec) SiC_virial.inp - OK ( 1.59 sec) SiC-stress.inp 9.0200521e-05 OK ( 4.41 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_stress_sum 1.371882e-06 OK ( 2.26 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_periodic_stress_sum 4.66719e-07 OK Si_gfn0_1d_x_diag_debug.inp:DEBUG_force_sum 8.8e-07 OK Si_gfn0_1d_x_diag_debug.inp:N_special_kpoints 1 OK H2O_gfn0_mol_debug.inp:DEBUG_stress_sum 3.924e-09 OK ( 0.64 sec) H2O_gfn0_mol_debug.inp:DEBUG_force_sum 1e-08 OK H2O_gfn0_uks_mol_debug.inp:DEBUG_stress_sum 4.183e-09 OK ( 0.92 sec) H2O_gfn0_uks_mol_debug.inp:DEBUG_force_sum - OK H2O_gfn0_yz_kp_debug.inp:DEBUG_stress_sum 5.9545e-08 OK ( 0.79 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_periodic_stress_sum 5.8803e-08 OK H2O_gfn0_yz_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK H2O_gfn0_yz_kp_debug.inp:N_special_kpoints 2 OK ch2o_eeq.inp -7.844987647 OK ( 0.21 sec) ch2o_eloc.inp - OK ( 0.38 sec) ch2o_eper.inp - OK ( 0.63 sec) ch2o_ls1.inp -6.465159721 OK ( 0.11 sec) ch2o_ls2.inp - OK ( 1.83 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0 (102 of 538) done in 35.44 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.19 sec) He_1.inp -1.399307797 OK ( 0.04 sec) He_2.inp -1.336212351 OK ( 0.06 sec) He_3.inp -1.416270865 OK ( 0.06 sec) He_5.inp -1.408879881 OK ( 0.06 sec) F_1.inp -24.17195477 OK ( 0.08 sec) F_2.inp -24.17195477 OK ( 0.09 sec) F_3.inp -24.17195477 OK ( 0.09 sec) F_4.inp -23.51779082 OK ( 0.08 sec) F_5.inp -23.43762368 OK ( 0.07 sec) U.inp -25598.25332 OK ( 1.92 sec) Ru.inp -15.95180662 OK ( 1.06 sec) Ru_basis.inp -15.95180662 OK ( 0.05 sec) Ru_conf.inp -15.98977747 OK ( 1.88 sec) atom_1.inp -0.4625068826 OK ( 0.07 sec) atom_2.inp -0.3568591391 OK ( 0.07 sec) atom_3.inp -0.4625068826 OK ( 0.07 sec) atom_4.inp -0.1465317301 OK ( 0.07 sec) atom_5.inp -0.4625068826 OK ( 0.08 sec) atom_c1.inp -0.460470116 OK ( 0.05 sec) atom_c2.inp -0.3486336494 OK ( 0.05 sec) atom_c3.inp -0.460470116 OK ( 0.06 sec) atom_c4.inp -0.03818239205 OK ( 0.05 sec) atom_c5.inp -0.460470116 OK ( 0.06 sec) slater_0.inp -2.847630187 OK ( 0.04 sec) slater_1.inp -526.292494 OK ( 0.03 sec) slater_2.inp -24.24303605 OK ( 0.15 sec) slater_3.inp -2.838751324 OK ( 0.04 sec) slater_4.inp 8.063992741 OK ( 0.06 sec) slater_5.inp 109583.1142 OK ( 0.07 sec) slater_6.inp 3762956.062 OK ( 0.09 sec) slater_7.inp -2.86165513 OK ( 0.53 sec) slater_8.inp -0.1875976021 OK ( 0.08 sec) slater_9.inp -525.7615444 OK ( 0.09 sec) slater_10.inp -2.84105821 OK ( 0.03 sec) Hg.inp -19601.62477 OK ( 1.01 sec) C.inp -37.7998718 OK ( 0.16 sec) C_ADMM.inp -37.7587218 OK ( 0.26 sec) C_tpss.inp -37.80143887 OK ( 0.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-2 (103 of 538) done in 9.21 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 1.41 sec) H2_H2O_ec.inp -18.46410863 OK ( 2.12 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 2.73 sec) 2H2O_ecmao.inp -34.08394573 OK ( 4.75 sec) 2H2O_ecmao2.inp -34.45746111 OK ( 3.30 sec) HF_ec_dipole.inp -24.89170604 OK ( 3.31 sec) HF_ec_voronoi.inp -24.89170604 OK ( 4.67 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 5.12 sec) HF_ec_field.inp -24.8908706 OK ( 4.60 sec) H2O_ec_trs4.inp -17.29685308 OK ( 1.54 sec) N2_ec_tc2.inp -19.81476214 OK ( 2.44 sec) H2O_ec_sign.inp -17.296853 OK ( 2.25 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 2.04 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 1.71 sec) N2_ec.inp -19.90884525 OK ( 2.16 sec) H2O_ec.inp -17.26295379 OK ( 1.97 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 7.67 sec) H2_H2O_KSKGeH_MO_grad.inp 0.0206692911 OK ( 5.33 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 1.83 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 1.64 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 3.11 sec) H2_H2O_KSKGeH_MO_an.inp -9061.048443 OK ( 9.24 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 2.02 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 2.47 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 1.91 sec) H2O_KSH_AO_numdiag.inp -24184.9782 OK ( 2.93 sec) N2_ec-hfx.inp -19.81584357 OK ( 3.00 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 9.60 sec) harris.inp - OK ( 4.48 sec) EXT1.inp - OK ( 3.79 sec) EXT2.inp 1.12631842 OK ( 3.68 sec) EXT3.inp - OK ( 5.26 sec) EXT4.inp - OK ( 5.62 sec) EXT5.inp - OK ( 13.88 sec) EXT6.inp - OK ( 6.21 sec) EXTerror.inp - OK ( 3.37 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec (104 of 538) done in 143.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 0.70 sec) Ne-LDA-e_range.inp 829.640328 OK ( 0.60 sec) H2O-B3LYP-full.inp 519.822873 OK ( 4.54 sec) H2O-B3LYP-full-restart.inp - OK ( 0.83 sec) H2O-projection-mo.inp - OK ( 6.42 sec) H2O-projection-mo-emd.inp - OK ( 7.09 sec) CO-PBE0.inp 519.471902 OK ( 2.85 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 6.50 sec) H2O-32-ot_solver.inp 500.758683 OK ( 6.43 sec) Ne-pbc-truncated.inp 890.773794 OK ( 1.71 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 2.33 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 1.91 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.70 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 1.97 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 9.71 sec) CH3-PBE-uks.inp 265.728203 OK ( 10.03 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 1.54 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 1.71 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-xastdp (105 of 538) done in 69.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 6.96 sec) h2o_f02.inp -17.00582466 OK ( 6.84 sec) h2o_f03.inp -17.00548875 OK ( 5.89 sec) h2o_f04.inp -17.10675107 OK ( 6.47 sec) h2o_f05.inp -17.09136193 OK ( 7.54 sec) h2o_f06.inp -16.55487975 OK ( 8.82 sec) h2o_f07.inp -17.00806156 OK ( 9.55 sec) h2o_f08.inp -17.12526296 OK ( 8.39 sec) h2o_f09.inp -17.21975281 OK ( 9.64 sec) h2o_f10.inp -17.0295482 OK ( 7.47 sec) h2o_f10b.inp -17.08503578 OK ( 11.00 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 12.16 sec) h2o_statefollow.inp -17.23201552 OK ( 4.31 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force (106 of 538) done in 105.04 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-1 CH2O_gfn2.inp -7.173729985 OK ( 0.45 sec) N2_gfn2_cp2k_modified_broyden.inp -5.728922613 OK ( 0.15 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.59 sec) N2_gfn2.inp -5.728922613 OK ( 0.09 sec) N2_gfn2_ot.inp -5.728922613 OK ( 0.58 sec) N2_gfn2_lattice.inp -11.45791031 OK ( 1.38 sec) N2_gfn2_ls.inp -5.728922603 OK ( 0.24 sec) N2_gfn2_uks.inp -5.728922613 OK ( 0.09 sec) N2_gfn2_uks_cp2k_mixer.inp -5.728922613 OK ( 0.11 sec) N2_gfn2_uks_ls_cp2k_mixer.inp -5.728922603 OK ( 0.43 sec) CH2O_gfn2_force.inp 1e-08 OK ( 0.95 sec) Fe2_gfn2_force.inp:M082 - OK ( 0.21 sec) Fe2_gfn2_force.inp:NO_TEXT - OK CH2O_gfn2_uks_force.inp 1e-08 OK ( 2.19 sec) N2_gfn2_uks_force.inp 4e-08 OK ( 0.68 sec) N2_gfn2_uks_cp2k_mixer_force.inp 6e-08 OK ( 0.87 sec) O2_gfn2_uks_force.inp 1e-08 OK ( 0.52 sec) O2_gfn2_uks_ot.inp -7.931965155 OK ( 0.20 sec) O2_gfn2_uks_xyz_ls_cp2k_mixer.inp -7.931965182 OK ( 0.43 sec) O2plus_gfn2_uks_cp2k_mixer.inp -7.272111047 OK ( 0.12 sec) O2plus_gfn2_uks_cp2k_mixer_force.inp 1e-08 OK ( 1.19 sec) CH2O_gfn2_force_cp2k_mixer.inp 1e-08 OK ( 2.38 sec) CH2O_gfn2_stress.inp 7.018e-09 OK ( 0.89 sec) CH2O_gfn2_reference_cli_lone.inp:E_total -7.173729985 OK ( 0.16 sec) CH2O_gfn2_reference_cli_lone.inp:XTB_reference_cli_failed - OK Hg2Cl2_gfn2_force.inp - OK ( 1.18 sec) Si_gfn2_ot_kp.inp:E_total -13.65652353 OK ( 6.37 sec) Si_gfn2_ot_kp.inp:N_special_kpoints 4 OK Si_gfn2_ot_kp_lbfgs_rotation.inp:E_total -13.65468885 OK ( 10.02 sec) Si_gfn2_ot_kp_lbfgs_rotation.inp:N_special_kpoints 1 OK Al_fcc_gfn2_kp_otdiag_smear.inp:E_total -1.194939347 OK ( 4.03 sec) Al_fcc_gfn2_kp_otdiag_smear.inp:Electronic_entropic_energy -0.001187207709 OK Al_fcc_gfn2_kp_otdiag_smear.inp:N_special_kpoints 2 OK Al_fcc_gfn2_kp_otdiag_smear.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:E_total -1.194939347 OK ( 3.31 sec) Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:Electronic_entropic_energy -0.001187207709 OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:N_special_kpoints 2 OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_covariant.inp:E_total -1.194939347 OK ( 2.69 sec) Al_fcc_gfn2_kp_otdiag_covariant.inp:Electronic_entropic_energy -0.001187207709 OK Al_fcc_gfn2_kp_otdiag_covariant.inp:N_special_kpoints 2 OK Al_fcc_gfn2_kp_otdiag_covariant.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_covariant.inp:NO_TEXT - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-1 (107 of 538) done in 42.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.15 sec) c2h4.inp -311.7837339 OK ( 0.10 sec) ch2o.inp -475.5869878 OK ( 0.18 sec) ch4.inp -180.0547149 OK ( 0.09 sec) ch4-restart.inp -180.0547149 OK ( 0.10 sec) h2o.inp -348.5620132 OK ( 0.42 sec) h2o_lsd.inp -348.5620132 OK ( 0.53 sec) h2op.inp -325.3545797 OK ( 0.13 sec) hcn.inp -346.4968612 OK ( 0.11 sec) hf.inp -499.9850666 OK ( 0.50 sec) nh4.inp -256.9896545 OK ( 0.25 sec) st.inp -2068.332961 OK ( 0.87 sec) ch4-ot.inp -180.0547149 OK ( 0.49 sec) h2o_lsd-ot.inp -348.5620131 OK ( 5.25 sec) O-ROKS.inp -316.09952 OK ( 0.08 sec) O2-ROKS.inp -641.5694794 OK ( 0.43 sec) NO2-ROKS.inp -746.4119576 OK ( 0.53 sec) hf_z.inp -499.2811363 OK ( 0.55 sec) h2o_meta.inp -12.75886154 OK ( 5.41 sec) H2O-PDDG.inp -327.8774772 OK ( 0.14 sec) b2h6_pm6.inp -191.2693215 OK ( 0.35 sec) ch2o_pm6.inp -440.2305129 OK ( 0.47 sec) hcn_pm6.inp -314.5286831 OK ( 0.44 sec) md.inp -233.396761 OK ( 1.44 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.56 sec) hcl.inp -279.2212295 OK ( 3.82 sec) hcl_ot.inp -279.2245648 OK ( 15.40 sec) hcl_z.inp -279.2140302 OK ( 4.20 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-2-1 (108 of 538) done in 42.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 35.96 sec) Ru_geo.inp -7.012725559 OK ( 4.75 sec) ice.inp -46.30445555 OK ( 6.25 sec) ice2.inp -46.30445555 OK ( 9.90 sec) ef_stress1.inp - OK ( 7.71 sec) ef_stress2.inp - OK ( 2.62 sec) ef_stress3.inp - OK ( 7.44 sec) ef_stress4.inp - OK ( 2.48 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-5 (109 of 538) done in 77.11 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 6.90 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 9.93 sec) LiH_gpw_none.inp -5.383857047 OK ( 8.65 sec) LiH_gpw_none_kpsym.inp -5.383857047 OK ( 6.43 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 6.50 sec) diamond_admmp.inp -8.24488391 OK ( 6.08 sec) diamond_admms.inp -79.73800488 OK ( 7.29 sec) diamond_admmq.inp -50181.3878 OK ( 7.17 sec) H_debug.inp - OK ( 11.82 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri-admm-2 (110 of 538) done in 70.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-plus_u-kp H2O-rks-diag_kpforce.inp 0.01835237637 OK ( 5.38 sec) H2O-rks-diag_kpforce-mulliken.inp 0.04212677845 OK ( 6.12 sec) H2O-rks-diag_kpforce-lowdin.inp 0.06936381364 OK ( 4.47 sec) H2O-rks-ot_kpforce.inp 0.0177771763 OK ( 11.59 sec) H2O-rks-ot_kpforce-mulliken.inp 0.04212651924 OK ( 9.40 sec) H2O-rks-ot_kpforce-lowdin.inp 0.06936387803 OK ( 11.28 sec) H2O-uks-diag_kpforce.inp 0.01835209327 OK ( 5.14 sec) H2O-uks-diag_kpforce-mulliken.inp 0.04212634663 OK ( 6.26 sec) H2O-uks-diag_kpforce-lowdin.inp 0.06936421705 OK ( 6.77 sec) H2O-uks-ot_kpforce.inp 0.01780948292 OK ( 10.36 sec) H2O-uks-ot_kpforce-mulliken.inp 0.04176233805 OK ( 8.53 sec) H2O-uks-ot_kpforce-lowdin.inp 0.06914004884 OK ( 9.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-plus_u-kp (111 of 538) done in 94.83 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.39 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 7.68 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.79 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.80 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.58 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.86 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.80 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.97 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.77 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.45 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.37 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.63 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.59 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 0.97 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.81 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 2.46 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.51 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.15 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.57 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.93 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.79 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 7.74 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 9.23 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.59 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-1 (112 of 538) done in 45.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SIRIUS/regtest-1 Au.inp -147.2256166 OK ( 11.63 sec) Fe.inp -253.6373521 OK ( 6.56 sec) Fe_dos.inp -253.6373521 OK ( 6.33 sec) He-full-potential.inp -2.835107776 OK ( 9.17 sec) SrVO.inp -156.3767287 OK ( 12.69 sec) LiF.inp -36.65852926 OK ( 2.52 sec) N2.inp -16.57213761 OK ( 10.44 sec) Fe-upf.inp -322.3740782 OK ( 9.05 sec) Au_GTH.inp -33.15734263 OK ( 2.23 sec) Au_GTH_SOC.inp -135.5888488 OK ( 5.88 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SIRIUS/regtest-1 (113 of 538) done in 76.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 3.18 sec) base2.inp -4.08612338 OK ( 2.82 sec) base3.inp -4.085204604 OK ( 2.60 sec) dftb3_h2o_ls.inp -4.083895574 OK ( 0.22 sec) dftb3_o2_uks_ls.inp -6.476757273 OK ( 0.18 sec) dftb3_h2o_force.inp - OK ( 0.69 sec) dftb3_h2o_uks_force.inp - OK ( 1.09 sec) dftb3_h2o_gamma_stress.inp 1.4878e-08 OK ( 1.43 sec) dftb3_h2o_kp_force.inp:N_special_kpoints 2 OK ( 2.49 sec) dftb3_h2o_kp_force.inp:M042 - OK dftb3_h2o_kp_stress.inp:N_special_kpoints 4 OK ( 2.61 sec) dftb3_h2o_kp_stress.inp:M042 8.79e-10 OK dftb3_h2o_kp_spglib_backend_force.inp:N_special_kpoints 2 OK ( 2.50 sec) dftb3_h2o_kp_spglib_backend_force.inp:M042 - OK dftb3_h2o_kp_spglib_backend_stress.inp:N_special_kpoints 4 OK ( 2.41 sec) dftb3_h2o_kp_spglib_backend_stress.inp:M042 8.79e-10 OK dftb3_h2o_direct_stress.inp:DEBUG_stress_sum 2.499e-09 OK ( 1.86 sec) dftb3_h2o_direct_stress.inp:DEBUG_force_sum - OK dftb3_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 6.09e-10 OK ( 2.81 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 8.2e-11 OK dftb3_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK dftb3_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 1.45e-09 OK ( 0.68 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 3.97e-10 OK dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK dftb3_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK str1.inp -4.086129009 OK ( 3.98 sec) str2.inp -32.67545045 OK ( 5.49 sec) str3.inp -4.085216098 OK ( 4.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-2 (114 of 538) done in 41.29 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-1-spglib c_gapw_kpsym.inp:E_total -302.0626071 OK ( 2.72 sec) c_gapw_kpsym.inp:N_special_kpoints 1 OK c_gapw_spglib_method.inp:E_total -302.0626071 OK ( 2.74 sec) c_gapw_spglib_method.inp:N_special_kpoints 1 OK c_gapw_spglib_backend.inp:E_total -302.0626071 OK ( 2.84 sec) c_gapw_spglib_backend.inp:N_special_kpoints 1 OK c_gapwxc_kpsym.inp:E_total -45.66746892 OK ( 2.83 sec) c_gapwxc_kpsym.inp:N_special_kpoints 1 OK c_gapwxc_spglib_backend.inp:E_total -45.66746892 OK ( 2.52 sec) c_gapwxc_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_sym_red.inp:E_total -4.350254893 OK ( 0.96 sec) h_fcc_sym_red.inp:N_special_kpoints 1 OK h_fcc_spglib_method.inp:E_total -4.350254893 OK ( 0.82 sec) h_fcc_spglib_method.inp:N_special_kpoints 1 OK h_fcc_spglib_backend.inp:E_total -4.350254893 OK ( 1.01 sec) h_fcc_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_macdonald_spglib_backend.inp:E_total -4.350254893 OK ( 0.80 sec) h_fcc_macdonald_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_general_spglib_backend.inp:E_total -4.345243884 OK ( 1.43 sec) h_fcc_general_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_general_wannier90_spglib.inp:E_total -4.345243884 OK ( 1.51 sec) h_fcc_general_wannier90_spglib.inp:N_special_kpoints 1 OK h_fcc_general_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_general_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_macdonald_wannier90_spglib.inp:E_total -4.345243884 OK ( 1.55 sec) h_fcc_macdonald_wannier90_spglib.inp:N_special_kpoints 1 OK h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_general_spglib_method_k290_backend.inp:E_total -4.345243884 OK ( 1.23 sec) h_fcc_general_spglib_method_k290_backend.inp:N_special_kpoints 1 OK h_fcc_general_geo_opt_spglib_backend.inp:E_total -4.345243882 OK ( 3.04 sec) h_fcc_general_geo_opt_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_spglib_backend_4.inp:E_total -4.314458922 OK ( 0.90 sec) h_fcc_spglib_backend_4.inp:N_special_kpoints 4 OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:E_total -4.309643107 OK ( 6.09 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:N_special_kpoints 4 OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_USE_BLOCH_PHASES - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_REUSE_VALIDATION - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-1-spglib (115 of 538) done in 33.00 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.40 sec) ch4-gapw-2.inp 333.015 OK ( 0.72 sec) ch4-gapw-3.inp 333.051 OK ( 1.70 sec) ch4-gapw-4.inp 333.493 OK ( 1.85 sec) ch4-gapw-5.inp 290.901 OK ( 0.95 sec) no-gapw-1.inp 1634.49 OK ( 3.84 sec) no-gapw-2.inp 13170.6 OK ( 1.40 sec) no-gapw-3.inp 13191.1 OK ( 1.74 sec) no-gapw-4.inp 320.769 OK ( 3.57 sec) no-gapw-5.inp 16350.1 OK ( 0.96 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.58 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.46 sec) no-gapw-1-distributed.inp 1634.62 OK ( 3.33 sec) no-gapw-1-replicated.inp 1634.62 OK ( 3.77 sec) w2_qmmm-1.inp 229.358 OK ( 1.97 sec) w2_qmmm-2.inp 230.058 OK ( 1.27 sec) w2_qmmm-3.inp 230.14 OK ( 0.69 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.54 sec) no-gapw-gpw-1.inp 1618.59 OK ( 0.74 sec) h2-gapw-1.inp 23.6339 OK ( 0.42 sec) ch3m-gapw-1.inp 425.084 OK ( 0.84 sec) ch3p-gapw-1.inp 692.117 OK ( 0.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-6 (116 of 538) done in 35.74 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.89 sec) wfn_mix_1.inp -16.04727679 OK ( 2.32 sec) wfn_mix_2.inp -17.19408423 OK ( 4.99 sec) wfn_mix_3.inp -17.19408423 OK ( 3.13 sec) wfn_mix_4.inp -17.19408423 OK ( 4.85 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 5.44 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 4.39 sec) wfn_mix_loc-2.inp - OK ( 3.17 sec) wfn_mix_loc-3.inp - OK ( 4.21 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 4.54 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.43 sec) H2O_excit_emd.inp -16.6780673 OK ( 5.34 sec) H2O-delta-01.inp -16.81088193 OK ( 3.86 sec) H2O-delta-02.inp -17.17819891 OK ( 1.86 sec) H2O-delta-03.inp -16.81088186 OK ( 3.69 sec) H2O-delta-04.inp -17.17819855 OK ( 1.76 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-3 (117 of 538) done in 59.78 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.30 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.35 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 0.62 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.47 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.19 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.09 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 0.69 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 1.92 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.01 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.37 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.30 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 0.95 sec) multipole_ch_dip_qu.dbg_st.inp 3.6258e-08 OK ( 0.52 sec) multipole_ch_qu.dbg_st.inp 5.137e-08 OK ( 0.45 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.16 sec) multipole_dip_qu.dbg_st.inp 3.2582e-08 OK ( 0.41 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 0.62 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 0.70 sec) water_charge_no_array.inp -0.0003964367484 OK ( 2.44 sec) water_charge_array.inp -0.0003964367484 OK ( 2.26 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 2.07 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.91 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 2.21 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 2.48 sec) argon_atprop.inp -0.2112299639 OK ( 1.06 sec) water_atprop_spme.inp 0.003747604587 OK ( 2.09 sec) water_atprop_pme.inp 0.003755557608 OK ( 2.95 sec) water_atprop_ewald.inp 0.003756647045 OK ( 2.01 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-4 (118 of 538) done in 35.60 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.86 sec) H2_pao_exp.inp -1.16092089 OK ( 10.83 sec) H2_pao_fock.inp -1.160920879 OK ( 11.09 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.57 sec) H2_pao_gth.inp -1.160920854 OK ( 5.76 sec) H2_pao_equi.inp -1.16092089 OK ( 9.64 sec) H2_pao_MD.inp -1.160856221 OK ( 3.31 sec) H2_pao_exp_checkgrad.inp - OK ( 1.56 sec) H2_pao_fock_checkgrad.inp - OK ( 2.73 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.58 sec) H2_pao_gth_checkgrad.inp - OK ( 5.08 sec) H2_pao_equi_checkgrad.inp - OK ( 1.37 sec) H2_pao_fock_checkforces.inp - OK ( 2.17 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.48 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 0.99 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-1 (119 of 538) done in 62.03 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ed 2H2O_eda.inp - OK ( 2.15 sec) H2O_ed.inp - OK ( 1.39 sec) H2O_hyb.inp - OK ( 1.67 sec) H2O_gapw.inp - OK ( 1.94 sec) H2O_gapw_at.inp - OK ( 2.61 sec) H2O_mgga.inp - OK ( 5.26 sec) H2O_mgga_at.inp - OK ( 5.58 sec) H2O_mgga_gapw.inp - OK ( 3.44 sec) H2O_gapw_all.inp - OK ( 0.93 sec) H2O_gapw_xc.inp - OK ( 1.73 sec) H2O_gapw_xc_at.inp - OK ( 1.45 sec) H2O_at.inp - OK ( 1.08 sec) H2O_at_2.inp - OK ( 1.33 sec) H2O_D3.inp - OK ( 2.17 sec) H2O_cc.inp - OK ( 6.45 sec) si8_pmix.inp - OK ( 11.07 sec) si8_pmix_at.inp - OK ( 1.61 sec) H2O_detail.inp - OK ( 0.67 sec) H2O_canon.inp - OK ( 1.24 sec) H2O_hyb_detail.inp - OK ( 2.18 sec) H2O_ewald.inp - OK ( 1.64 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ed (120 of 538) done in 57.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344485 OK ( 2.30 sec) H2O-hfx-identity.inp -76.00818469 OK ( 3.83 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 4.67 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 6.62 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 0.90 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 1.23 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 3.35 sec) CH3-ADMM.inp -7.400248438 OK ( 7.47 sec) CH3-hfx-converged.inp -7.213172101 OK ( 8.81 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 10.47 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-ri (121 of 538) done in 49.65 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 2.45 sec) h2o-2.inp -75.93978939 OK ( 2.38 sec) h2o-3.inp -75.94409355 OK ( 8.51 sec) h2o-4.inp -75.95928404 OK ( 9.10 sec) h2o-5.inp -75.51398967 OK ( 8.00 sec) Hg_rel.inp -19596.66536 OK ( 9.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rel (122 of 538) done in 39.73 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 3.03 sec) N2_t02.inp -19.91899995 OK ( 4.16 sec) N2_t03.inp -19.81087922 OK ( 1.77 sec) N2_t04.inp -19.91950765 OK ( 1.71 sec) N2_t05.inp -19.59707298 OK ( 2.21 sec) N2_t06.inp -19.79453109 OK ( 2.33 sec) N2_t07.inp -19.51842988 OK ( 1.21 sec) N2_t08.inp -19.79477064 OK ( 2.53 sec) N2_t09.inp -19.91097456 OK ( 2.93 sec) N2_t10.inp -19.91089402 OK ( 2.37 sec) N2_t11.inp -19.80703852 OK ( 2.78 sec) N2_t12.inp -19.80703802 OK ( 2.69 sec) N2_t13.inp -19.89045434 OK ( 4.35 sec) N2_t14.inp -19.8904688 OK ( 4.58 sec) N2_t15.inp -19.89446265 OK ( 3.02 sec) N2_t16.inp -19.89447305 OK ( 4.17 sec) N2_t17.inp -19.91707339 OK ( 1.04 sec) N2_t18.inp -19.91707344 OK ( 1.29 sec) dipole.inp - OK ( 1.80 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-force (123 of 538) done in 49.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-3 H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54926051 OK ( 3.80 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17658264 OK H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59111171 OK ( 2.36 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17431296 OK H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60953666 OK ( 2.62 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61972559 OK ( 2.95 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24726797 OK H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54915157 OK ( 2.60 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17658429 OK H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.60953666 OK ( 3.56 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61975264 OK ( 7.05 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24730715 OK H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81284449 OK ( 6.24 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.19329867 OK H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84535543 OK ( 3.10 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16086813 OK H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84536571 OK ( 2.49 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.16091761 OK H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50993828 OK ( 2.52 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.6696984 OK ( 1.85 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK CH3-PBE-uks-xastdp-gapw-accurate.inp 265.861328 OK ( 7.41 sec) h2-rtbse-gapw-accurate.inp:M115 1.4890454e-06 OK ( 7.80 sec) h2-rtbse-gapw-accurate.inp:M116 - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-3 (124 of 538) done in 56.36 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 3.02 sec) hcn_ts_r.inp 0.0841824039 OK ( 3.70 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.38 sec) hcn_ts_fix.inp:M007 -0.0641024031 OK ( 5.72 sec) hcn_ts_fix.inp:M063 1.22 OK hcn_ts_fix.inp:M064 -0.0003 OK hcn_ts_fix.inp:M065 - OK hcn_md.inp -16.50121472 OK ( 3.06 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.97 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 4.37 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 4.51 sec) H2O_meta_pop.inp -17.15519748 OK ( 3.19 sec) H2O_meta_langevin.inp -17.16840566 OK ( 4.08 sec) Au13ico_mtd.inp -431.9717299 OK ( 3.96 sec) Au12_rmsd_AB_mtd.inp -398.6227405 OK ( 1.93 sec) Au12_rmsd_A_mtd.inp -398.6227683 OK ( 1.80 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-2-3 (125 of 538) done in 45.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 0.79 sec) H2O_pao_exp.inp -17.20270083 OK ( 7.74 sec) H2O_pao_fock.inp -17.20270081 OK ( 17.97 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 50.96 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.63 sec) H2O_pao_gth.inp -17.20268475 OK ( 23.47 sec) H2O_pao_equi.inp -17.20270084 OK ( 7.81 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.55 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 17.82 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 3.76 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 5.11 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 15.27 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.61 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.68 sec) H2O_ref2.inp -17.20282238 OK ( 1.31 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.01 sec) H2O_pao_check_grad.inp - OK ( 9.25 sec) H2O_pao_mixing.inp -17.20469795 OK ( 8.27 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.17 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-2 (126 of 538) done in 177.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 2.82 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 2.06 sec) G0W0_H2O_PBE_GAPW.inp 16.6989 OK ( 2.07 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 3.84 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 4.37 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 5.03 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.06 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 2.93 sec) G0W0_H2O_PBE_periodic.inp 16.5512 OK ( 5.68 sec) G0W0_H2O_PBE_cholesky_off.inp 21.3771 OK ( 6.68 sec) G0W0_OH_PBE.inp 11.7884 OK ( 5.53 sec) G0W0_OH_PBE_svd.inp 11.7884 OK ( 5.35 sec) G0W0_OH_PBE_ADMM.inp 11.4878 OK ( 11.05 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-cubic (127 of 538) done in 60.46 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 0.89 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.59 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.69 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 0.67 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 0.81 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 0.72 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 0.87 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 0.67 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 0.83 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 1.15 sec) He2-cdft-alphabeta-diag-2.inp -3.044689419 OK ( 1.41 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100789974 OK ( 0.67 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 7.60 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 6.46 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257028 OK ( 8.54 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 8.64 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 4.97 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-diag (128 of 538) done in 48.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-harris-kp cc_t01.inp -45.5044935 OK ( 1.14 sec) cc_t02.inp -45.47286951 OK ( 0.91 sec) cc_t03.inp - OK ( 4.68 sec) cc_t04.inp 161512.9805 OK ( 4.67 sec) cc_kp_01.inp -45.65899293 OK ( 2.00 sec) cc_kp_02.inp -45.5044935 OK ( 1.21 sec) cc_kp_03.inp -45.08889735 OK ( 1.01 sec) cc_s01.inp -45.5044935 OK ( 1.50 sec) cc_s02.inp -45.47286951 OK ( 0.86 sec) cc_s03.inp - OK ( 4.38 sec) cc_s04.inp 161512.9805 OK ( 4.39 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-harris-kp (129 of 538) done in 26.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634545 OK ( 11.21 sec) CH3-PBE0.inp -7.400420601 OK ( 5.95 sec) CH3-PBE0_TC.inp -7.382765124 OK ( 6.14 sec) CH4-HSE06.inp -8.078144862 OK ( 4.59 sec) CH4-HSE06_2.inp -8.078144862 OK ( 4.72 sec) CH4-HSE06_TC_2.inp -8.078144862 OK ( 6.32 sec) CH4-rsLDA.inp -8.481375166 OK ( 6.16 sec) CH4-PBE0.inp -8.079211085 OK ( 3.40 sec) CH4-PBE0_TC.inp -8.06556959 OK ( 6.61 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-wfn-fitting (130 of 538) done in 55.09 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-5 Al-kpoint-mermin-response.inp:E_total -3.995032366 OK ( 6.24 sec) Al-kpoint-mermin-response.inp:OT_mermin_response_update - OK Al-kpoint-mermin-response-lbfgs.inp:E_total -3.990589661 OK ( 5.91 sec) Al-kpoint-mermin-response-lbfgs.inp:OT_mermin_lbfgs_response_update - OK Al-kpoint-mermin-md.inp:M_INIT_ENERGY -4.065278275 OK ( 3.63 sec) Al-kpoint-mermin-md.inp:M_CONS_QTY -4.064786432 OK Al-kpoint-mermin-geo-opt.inp -4.065348156 OK ( 3.77 sec) Al-kpoint-mermin-cell-opt.inp -2.085979237 OK ( 5.35 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-5 (131 of 538) done in 24.90 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.60 sec) almo-guess.inp -137.6530429 OK ( 3.06 sec) almo-scf.inp -137.6522141 OK ( 3.28 sec) almo-d.inp -85.96394479 OK ( 8.33 sec) almo-fullx.inp -137.6538995 OK ( 1.69 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 2.54 sec) almo-then-wannier.inp -137.653091 OK ( 1.93 sec) almo-doublet-no-charge.inp -33.64325647 OK ( 14.79 sec) almo-singlet-charge.inp -33.62143766 OK ( 5.66 sec) almo-triplet-charge.inp -48.1801679 OK ( 10.21 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-1 (132 of 538) done in 53.09 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08462172 OK ( 8.91 sec) h2o_f12.inp -17.23314439 OK ( 5.34 sec) h2o_f13.inp -17.21133582 OK ( 10.79 sec) h2o_f14.inp -17.07269324 OK ( 12.59 sec) h2o_f15.inp -17.18915026 OK ( 3.86 sec) h2o_f16.inp -17.18920549 OK ( 4.91 sec) h2o_f17.inp -17.20475909 OK ( 6.63 sec) h2o_f18.inp -16.70951394 OK ( 5.91 sec) h2o_f19.inp -17.21016953 OK ( 8.41 sec) h2o_f20.inp -17.18911877 OK ( 4.93 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-2 (133 of 538) done in 72.28 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-1-spg c_cell_opt_kpsym_guard.inp 1 OK ( 4.39 sec) c_debug_kpsym_default.inp 3 OK ( 1.00 sec) c_debug_kpsym_full.inp 3 OK ( 0.93 sec) c_geo_opt_kpsym_spglib.inp 1 OK ( 2.65 sec) c_spglib_backend_gamma_real_wfn.inp:E_total -45.1038466 OK ( 1.85 sec) c_spglib_backend_gamma_real_wfn.inp:N_special_kpoints 1 OK h_spglib_sym_red.inp -4.349166469 OK ( 0.98 sec) h_spglib_sym_red_restart.inp -4.349166473 OK ( 0.23 sec) h_hex_c3_sym_red.inp:E_total -9.176918562 OK ( 2.86 sec) h_hex_c3_sym_red.inp:N_special_kpoints 9 OK h_hex_c3_gamma_spglib.inp:E_total -9.298409411 OK ( 1.58 sec) h_hex_c3_gamma_spglib.inp:N_special_kpoints 8 OK h_hex_c3_gamma_macdonald_spglib.inp:E_total -9.298662235 OK ( 1.55 sec) h_hex_c3_gamma_macdonald_spglib.inp:N_special_kpoints 12 OK he_monoclinic_full_symmetry.inp:E_total -11.32544952 OK ( 1.08 sec) he_monoclinic_full_symmetry.inp:N_special_kpoints 2 OK he_monoclinic_full_symmetry_debug.inp:DEBUG_stress_sum 4.16e-10 OK ( 9.62 sec) he_monoclinic_full_symmetry_debug.inp:DEBUG_force_sum - OK he_monoclinic_full_symmetry_debug.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-1-spg (134 of 538) done in 28.73 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 1.90 sec) N2_t02.inp 327915.2051 OK ( 1.57 sec) N2_t03.inp 327261.4346 OK ( 2.18 sec) N2_t05.inp 276967.5874 OK ( 2.73 sec) N2_t06.inp -5025305.683 OK ( 2.24 sec) N2_t07.inp -5034017.376 OK ( 1.70 sec) N2_t08.inp -5025246.245 OK ( 2.77 sec) N2_t09.inp 687212.874 OK ( 3.46 sec) N2_t10.inp 690331.362 OK ( 3.56 sec) N2_t11.inp -4607465.488 OK ( 2.24 sec) N2_t12.inp -4607641.134 OK ( 2.33 sec) N2_t13.inp -4978537.942 OK ( 4.13 sec) N2_t14.inp -4978538.212 OK ( 3.49 sec) N2_t15.inp -4981203.985 OK ( 4.99 sec) N2_t16.inp -4981203.975 OK ( 5.70 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-stress (135 of 538) done in 44.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474359 OK ( 6.70 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 9.31 sec) Ne-hfx-pbc-metric-rho.inp -636.7201341 OK ( 3.64 sec) Ne-hfx-pbc-metric-mo.inp -635.5117518 OK ( 6.98 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 4.13 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 7.31 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 4.13 sec) He_debug.inp - OK ( 2.03 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-ri-2 (136 of 538) done in 44.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-2 reftraj-output-index.inp:REFTRAJ_first_frame_index 101 OK ( 0.13 sec) reftraj-output-index.inp:REFTRAJ_last_frame_index 145 OK reftraj-output-index.inp:REFTRAJ_force_file - OK reftraj-output-index.inp:REFTRAJ_force_file - OK reftraj-output-index.inp:REFTRAJ_force_file - OK water_3.inp 0.002476946664 OK ( 0.67 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.71 sec) water_3_dist.inp -0.000146090953 OK ( 0.61 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.23 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.84 sec) ethene.inp 0.003001931812 OK ( 0.30 sec) butane.inp 0.04659131174 OK ( 1.49 sec) deca_ala.inp -1.036150905 OK ( 0.32 sec) deca_ala2.inp -1.036144564 OK ( 0.29 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.52 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.29 sec) deca_ala3.inp -1.036150905 OK ( 0.27 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.32 sec) deca_ala4.inp -1.041881139 OK ( 0.35 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.32 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.19 sec) deca_ala5.inp -0.9626500418 OK ( 0.33 sec) h2po4.inp -7.93833783 OK ( 1.05 sec) deca_ala6.inp -1.041881139 OK ( 0.25 sec) deca_ala_reftraj4.inp -1.041881139 OK ( 0.23 sec) multi_psf.inp -3.795124601 OK ( 2.08 sec) multi_frag.inp -4.17322869 OK ( 2.64 sec) multi_frag_check.inp -4.17322869 OK ( 1.55 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.20 sec) water_intern.inp 0.003267090217 OK ( 0.11 sec) argon_msst.inp 400.6214697 OK ( 0.15 sec) argon_msst_damped.inp 393.9878894 OK ( 0.18 sec) h2.inp 0.0031286159 OK ( 0.10 sec) h2_parse.inp 0.0031286159 OK ( 0.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-2 (137 of 538) done in 16.81 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized-restart h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 11.38 sec) h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_static_pol_xx 0.2352424511 OK h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 3.11 sec) h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_static_pol_xx 0.8746074937 OK h2_linrtbse_abba_restart.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 9.87 sec) h2_linrtbse_abba_restart.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba_restart.inp:LinRTBSE_3rd_excit_ener 42.229 OK h2_linrtbse_abba_restart_cont.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 2.84 sec) h2_linrtbse_abba_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.229 OK h2_linrtbse_abba_restart_cont.inp:LinRTBSE_static_pol_xx 0.656440042 OK h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 6.56 sec) h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_3rd_excit_ener 42.5563 OK h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_static_pol_xx 0.2352425454 OK h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 2.43 sec) h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.5563 OK h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_static_pol_xx 0.87460779 OK h2_linrtbse_tda_restart_chain.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 7.47 sec) h2_linrtbse_tda_restart_chain.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_restart_chain.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_restart_chain.inp:LinRTBSE_static_pol_xx 0.2352424471 OK h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 3.28 sec) h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_static_pol_xx 0.8746074872 OK h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 2.98 sec) h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_static_pol_xx 1.85762195 OK h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 9.42 sec) h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_static_pol_xx 10.58678142 OK h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 3.41 sec) h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_static_pol_xx 8.043037194 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized-restart (138 of 538) done in 62.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.33 sec) CO_xastphh.inp -100.2517107 OK ( 0.47 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.05 sec) CO_xastpfh.inp -79.09997117 OK ( 1.19 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 7.49 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 2.09 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 2.02 sec) c8_pmix_gapw_all_xashh.inp -297.7714164 OK ( 2.14 sec) c8_broy_gapw_all.inp -302.9969251 OK ( 2.30 sec) c8_broy_gapw_all_xashh.inp -298.173006 OK ( 4.37 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 2.41 sec) CO_xastpflex.inp -104.7756481 OK ( 4.85 sec) CO_xastpflex_c0.3l0.7.inp -96.35039152 OK ( 0.87 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 0.86 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-1 (139 of 538) done in 32.47 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.25 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.41 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.27 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.69 sec) silicon_cluster_5.inp -14.56628486 OK ( 0.23 sec) silicon_cluster_6.inp -14.56365563 OK ( 0.29 sec) al2o3.inp -281.4952845 OK ( 0.94 sec) al2o3-res.inp -281.5175187 OK ( 1.72 sec) nh3_4x6.inp -0.6090690347 OK ( 0.33 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.31 sec) nh3_dist.inp -0.6090687766 OK ( 0.31 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.34 sec) cu_eam_0.inp 0.165412608 OK ( 0.18 sec) cu_eam_1.inp -4.097149918 OK ( 0.27 sec) cu_eam_2.inp -4.096778366 OK ( 0.26 sec) cu_eam_3.inp -0.08911861109 OK ( 0.57 sec) NaCl.inp -75.42718738 OK ( 0.56 sec) NaCl-H2O.inp -8.480018753 OK ( 0.37 sec) water_2_TS.inp -0.000702308 OK ( 3.24 sec) water_2_TS_CG.inp -0.0034700359 OK ( 7.84 sec) argon.inp -0.0001787063 OK ( 0.39 sec) 2d_pot.inp -0.3565460964 OK ( 0.51 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.82 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.74 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.13 sec) amber-kind-collision.inp -0.1104341876 OK ( 0.09 sec) agpt.inp -2.920773279 OK ( 0.97 sec) flibe_nopol.inp 0.01126002809 OK ( 0.23 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.06 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.05 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.05 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.06 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-3 (140 of 538) done in 23.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 3.47 sec) prcl3.inp -78.92550303 OK ( 3.24 sec) ndcl3.inp -79.61434159 OK ( 3.12 sec) pmcl3.inp -80.14637339 OK ( 3.29 sec) smcl3.inp -80.74736186 OK ( 3.35 sec) eucl3.inp -81.47473679 OK ( 2.91 sec) gdcl3.inp -82.15217827 OK ( 3.76 sec) tbcl3.inp -82.76605346 OK ( 3.18 sec) dycl3.inp -83.42657165 OK ( 3.58 sec) hocl3.inp -84.08297419 OK ( 2.89 sec) ercl3.inp -84.75000682 OK ( 3.46 sec) tmcl3.inp -85.16789203 OK ( 3.18 sec) ybcl3.inp -85.88678285 OK ( 3.88 sec) lucl3.inp -86.49631414 OK ( 3.94 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-LnPP2 (141 of 538) done in 47.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-1 Al_fermi.inp -8.172968387 OK ( 0.68 sec) Al-gamma-mermin-smoke.inp:E_total -3.10669579 OK ( 7.73 sec) Al-gamma-mermin-smoke.inp:M095 -0.2746103874 OK Al-kpoint-diag-reference.inp -2.903015361 OK ( 2.22 sec) Al-kpoint-otdiag.inp:E_total -2.063934595 OK ( 3.68 sec) Al-kpoint-otdiag.inp:NO_TEXT - OK Al-kpoint-otdiag.inp:NO_TEXT - OK Al-kpoint-otdiag-strict-full-all.inp:E_total -2.171132526 OK ( 10.81 sec) Al-kpoint-otdiag-strict-full-all.inp:NO_TEXT - OK Al-kpoint-otdiag-strict-full-all.inp:NO_TEXT - OK Al-kpoint-otdiag-strict-full-all.inp:NO_TEXT - OK Al-kpoint-mermin-smoke.inp:E_total -2.903015358 OK ( 4.97 sec) Al-kpoint-mermin-smoke.inp:M072 4.29244514e-11 OK Al-kpoint-mermin-smoke.inp:M031 -103113798.4 OK Al-kpoint-mermin-fermi-low-rank.inp:E_total -2.171129072 OK ( 10.35 sec) Al-kpoint-mermin-fermi-low-rank.inp:NO_TEXT - OK Al-kpoint-mermin-fermi-low-rank.inp:NO_TEXT - OK Al-kpoint-mermin-covariant.inp:E_total -2.975637282 OK ( 6.61 sec) Al-kpoint-mermin-covariant.inp:NO_TEXT - OK Al-kpoint-mermin-covariant.inp:NO_TEXT - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-1 (142 of 538) done in 47.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 5.81 sec) N2_t02.inp -19.92015749 OK ( 8.30 sec) N2_t03.inp -19.81227606 OK ( 4.92 sec) N2_t04.inp -19.91950765 OK ( 2.98 sec) N2_t05.inp -19.92196332 OK ( 4.90 sec) N2_t06.inp -19.81202341 OK ( 6.02 sec) N2_t07.inp -19.97100201 OK ( 3.03 sec) N2_t08.inp -20.08500709 OK ( 2.01 sec) N2_t08b.inp -20.08500712 OK ( 2.52 sec) N2_t09.inp -20.0881886 OK ( 4.36 sec) N2_t10.inp -20.09743648 OK ( 4.79 sec) N2_t11.inp -19.90321548 OK ( 7.80 sec) N2_t12.inp -19.92765986 OK ( 8.18 sec) N2_t13.inp -19.90313781 OK ( 7.38 sec) N2_t14.inp -19.92723221 OK ( 5.94 sec) N2_t15.inp -19.91843271 OK ( 1.55 sec) N2_t16.inp -19.9184327 OK ( 1.32 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec-force (143 of 538) done in 81.81 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1e-08 OK ( 0.97 sec) CH2O_gfn1_uks_force.inp 1e-08 OK ( 1.55 sec) O2_gfn1_uks_force.inp 1e-08 OK ( 0.34 sec) COBe_gfn1_fd_force.inp 2.99e-06 OK ( 0.80 sec) CH2O_gfn1_stress.inp 2.195e-09 OK ( 0.73 sec) Si_gfn1_fd_force.inp - OK ( 4.66 sec) Si_gfn1_fd_stress.inp 1.101982e-06 OK ( 2.26 sec) Si_gfn1_kp_stress.inp 2.37642e-07 OK ( 4.20 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 1.795e-09 OK ( 0.44 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 3.92e-10 OK H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum - OK H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK Ar_fcc_gfn1_kp_debug.inp:DEBUG_stress_sum 5.286e-09 OK ( 1.94 sec) Ar_fcc_gfn1_kp_debug.inp:DEBUG_force_sum - OK Ar_fcc_gfn1_kp_debug.inp:N_special_kpoints 4 OK Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_stress_sum 5.286e-09 OK ( 1.88 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK Ar_fcc_gfn1_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_stress_sum 3.118e-09 OK ( 0.46 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 4.55e-10 OK Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK Ar2_chain_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_stress_sum 9.25e-10 OK ( 0.69 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_periodic_stress_sum 7.5e-11 OK Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK Ar2_chain_gfn1_y_kp_debug.inp:N_special_kpoints 1 OK Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 7.245e-09 OK ( 2.03 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 1.993e-09 OK Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_force_sum 7.7e-07 OK Ar_layer_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK hbn_gfn1_hex_kp_debug.inp:DEBUG_stress_sum 4.40138e-07 OK ( 4.85 sec) hbn_gfn1_hex_kp_debug.inp:DEBUG_force_sum 4e-08 OK hbn_gfn1_hex_kp_debug.inp:N_special_kpoints 8 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn1-grad (144 of 538) done in 27.77 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rVV10 Ar_energy.inp -84.67568955 OK ( 1.06 sec) Ar_force.inp - OK ( 5.00 sec) Ar_stress.inp 18822.47493 OK ( 1.56 sec) Ar_polar.inp - OK ( 12.21 sec) h2o_nlcc.inp - OK ( 2.81 sec) h2o_polar.inp - OK ( 16.69 sec) h2o_dcdft-1.inp - OK ( 5.03 sec) h2o_dcdft-2.inp - OK ( 5.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rVV10 (145 of 538) done in 49.77 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 1.83 sec) H2O-gapw-all.inp -75.88129901 OK ( 1.67 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 2.04 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 1.52 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 1.64 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 2.60 sec) H2S-gapw.inp -11.26886318 OK ( 1.63 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 1.64 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 3.35 sec) H-gapw-all.inp -0.4930318067 OK ( 2.00 sec) He2-all.inp -5.004469283 OK ( 1.86 sec) He2-all-md.inp -5.029451472 OK ( 3.46 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 1.88 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 2.05 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 1.62 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 1.71 sec) Be_GAPW.inp -14.78558277 OK ( 1.61 sec) Be_GAPW_fine_xc.inp -14.7869492 OK ( 1.80 sec) Na_atom.inp -154.8056356 OK ( 2.59 sec) h2o_dist.inp -17.10541211 OK ( 3.29 sec) H2S-gapw-gop.inp -11.25667349 OK ( 2.23 sec) H2S-gapw-ot.inp -11.0331865 OK ( 1.91 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 2.61 sec) xrd.inp - OK ( 2.63 sec) HF_gapw_TPSS.inp -100.382507 OK ( 4.39 sec) HF_voronoi.inp -24.76685071 OK ( 9.06 sec) HF_all_voronoi.inp -99.8189293 OK ( 4.23 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw (146 of 538) done in 68.86 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.67 sec) mol.inp -71.38319575 OK ( 8.08 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.33 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.44 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.07 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.10 sec) water_3_fdbg.inp -348.9415046 OK ( 2.33 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.64 sec) water_3_full.inp -12.81907199 OK ( 1.42 sec) water_3_full_num.inp -12.81907197 OK ( 1.35 sec) water_3_NOwalls.inp -12.79070273 OK ( 4.71 sec) water_3_walls.inp -12.77641355 OK ( 5.30 sec) water_3_walls_q.inp -12.78669775 OK ( 6.43 sec) zwitt.inp -33.63388758 OK ( 3.58 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.76 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 3.96 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 3.63 sec) mol_sph_cut.inp -70.70969683 OK ( 3.39 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/SE/regtest (147 of 538) done in 51.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-4 Na-kpoint-mermin-uks-sd.inp:E_total -0.2808303194 OK ( 6.98 sec) Na-kpoint-mermin-uks-sd.inp:OT_kpoint_ref_refresh - OK Na-kpoint-mermin-uks-cg.inp -0.2808303194 OK ( 2.27 sec) Al-kpoint-mermin-uks-fixed-moment.inp:E_total -2.092002995 OK ( 5.49 sec) Al-kpoint-mermin-uks-fixed-moment.inp:NO_TEXT - OK Al-kpoint-mermin-uks-fixed-moment.inp:NO_TEXT - OK Al-kpoint-mermin-uks-common-mu.inp:E_total -2.092003032 OK ( 0.85 sec) Al-kpoint-mermin-uks-common-mu.inp:Electronic_entropic_energy -4.6426317e-07 OK Al-kpoint-mermin-uks-common-mu.inp:Integrated_spin_density 0.9999844273 OK Al-kpoint-mermin-uks-common-mu.inp:NO_TEXT - OK Al-kpoint-mermin-uks-common-mu.inp:NO_TEXT - OK Al-kpoint-mermin-roks.inp:E_total -2.181856663 OK ( 5.38 sec) Al-kpoint-mermin-roks.inp:Electronic_entropic_energy -7.227407736e-05 OK Al-kpoint-mermin-roks.inp:Integrated_spin_density 0.9999998273 OK Al-kpoint-mermin-roks.inp:NO_TEXT - OK Al-kpoint-mermin-roks.inp:NO_TEXT - OK Al-kpoint-mermin-roks-restart.inp:E_total -2.181856795 OK ( 4.47 sec) Al-kpoint-mermin-roks-restart.inp:Electronic_entropic_energy -7.212144571e-05 OK Al-kpoint-mermin-roks-restart.inp:Integrated_spin_density 0.9999998273 OK Al-kpoint-mermin-roks-restart.inp:NO_TEXT - OK Al-kpoint-mermin-roks-restart.inp:NO_TEXT - OK H3-kpoint-roks.inp:E_total -1.4879689 OK ( 3.52 sec) H3-kpoint-roks.inp:M072 0.0674684616 OK H3-kpoint-roks.inp:M031 -15256.77292 OK H3-kpoint-uks-opt.inp -1.49734044 OK ( 3.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-4 (148 of 538) done in 32.27 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.55 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.44 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.48 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.68 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.47 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.45 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.52 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.49 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.44 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.42 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.44 sec) H2O-dft-ls-FORCES.inp - OK ( 6.44 sec) H2O-dft-ls-STRESS-TENSOR.inp - OK ( 27.19 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-4 (149 of 538) done in 41.87 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized-rirs h2_linrtbse_abba_rirs.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 7.49 sec) h2_linrtbse_abba_rirs.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba_rirs.inp:LinRTBSE_3rd_excit_ener 42.2291 OK h2_linrtbse_abba_rirs.inp:LinRTBSE_static_pol_xx 0.6564338359 OK h2_linrtbse_tda_full_rirs.inp:LinRTBSE_1st_excit_ener 18.0139 OK ( 6.80 sec) h2_linrtbse_tda_full_rirs.inp:LinRTBSE_2nd_excit_ener 30.2588 OK h2_linrtbse_tda_full_rirs.inp:LinRTBSE_3rd_excit_ener 42.5588 OK h2_linrtbse_tda_full_rirs.inp:LinRTBSE_static_pol_xx 0.8746240502 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:RIRS_Grid 272 OK ( 8.64 sec) h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_1st_excit_ener 18.0139 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_2nd_excit_ener 30.2588 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_3rd_excit_ener 42.5588 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_static_pol_xx 0.8746240502 OK h2_linrtbse_abba_full_rirs.inp:LinRTBSE_1st_excit_ener 17.4346 OK ( 6.79 sec) h2_linrtbse_abba_full_rirs.inp:LinRTBSE_2nd_excit_ener 30.0496 OK h2_linrtbse_abba_full_rirs.inp:LinRTBSE_3rd_excit_ener 42.2317 OK h2_linrtbse_abba_full_rirs.inp:LinRTBSE_static_pol_xx 0.6564678409 OK h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_1st_excit_ener 18.0139 OK ( 6.03 sec) h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_2nd_excit_ener 30.2588 OK h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_3rd_excit_ener 42.5588 OK h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_static_pol_xx 0.8746240502 OK h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_1st_excit_ener 23.4513 OK ( 7.94 sec) h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_2nd_excit_ener 35.8548 OK h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_3rd_excit_ener 48.3111 OK h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_static_pol_xx 1.129384453 OK h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_1st_excit_ener 23.2937 OK ( 9.15 sec) h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_2nd_excit_ener 35.6285 OK h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_3rd_excit_ener 48.183 OK h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_static_pol_xx 0.9935767285 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized-rirs (150 of 538) done in 52.82 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 1.01 sec) N2_t02.inp 326450.5789 OK ( 1.42 sec) N2_t03.inp 325833.1509 OK ( 2.24 sec) N2_t04.inp 327026.9706 OK ( 1.77 sec) N2_t05.inp -4999182.642 OK ( 3.41 sec) N2_t06.inp -5026118.086 OK ( 3.44 sec) N2_t07.inp -5097065.62 OK ( 1.31 sec) N2_t08.inp -4400202.654 OK ( 1.42 sec) N2_t08b.inp -5042434.3 OK ( 2.15 sec) N2_t09.inp -5062002.164 OK ( 3.54 sec) N2_t10.inp -4395820.902 OK ( 2.50 sec) N2_t11.inp -4992817.68 OK ( 3.09 sec) N2_t12.inp -5693682.745 OK ( 6.99 sec) N2_t13.inp -5686938.952 OK ( 6.39 sec) N2_t14.inp -5692088.322 OK ( 5.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec-stress (151 of 538) done in 46.28 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-gapw a1.inp - OK ( 1.89 sec) a2.inp - OK ( 2.89 sec) a3.inp - OK ( 4.42 sec) a4.inp - OK ( 4.74 sec) a6.inp - OK ( 6.04 sec) a7.inp - OK ( 4.10 sec) b1.inp - OK ( 1.99 sec) b2.inp - OK ( 3.63 sec) b3.inp - OK ( 4.90 sec) b4.inp - OK ( 6.27 sec) b6.inp - OK ( 8.66 sec) b7.inp - OK ( 3.52 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-gapw (152 of 538) done in 53.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-5 F2.inp - OK ( 1.61 sec) h2o.inp -17.26044866 OK ( 1.76 sec) h2o_fine_xc.inp -17.26044778 OK ( 3.00 sec) h2o-gapw-pbe-full-stress-debug-1.inp - OK ( 6.77 sec) h2o-gapw_xc-force-1.inp - OK ( 3.76 sec) h2o-gapw_xc-stress-debug-1.inp - OK ( 7.23 sec) h2o-gapw_xc-full-stress-1.inp:M011 -17.25633367 OK ( 1.99 sec) h2o-gapw_xc-full-stress-1.inp:M031 3918.830026 OK h2o-uzh-gapw-force-1.inp - OK ( 3.52 sec) h2o-uzh-gapw-stress-debug-1.inp - OK ( 2.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-5 (153 of 538) done in 31.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.07 sec) ch2o_geo.inp -7.846529422 OK ( 0.51 sec) ch2o_lsd.inp -7.196501824 OK ( 1.80 sec) ch2o_smear.inp -7.197538504 OK ( 1.43 sec) tmol.inp -41.90845661 OK ( 0.42 sec) h2.inp -1.034582236 OK ( 0.48 sec) h2_kab.inp -0.9981670907 OK ( 0.54 sec) h2o-md.inp -185.1438361 OK ( 4.36 sec) h2o_str.inp -5.765246732 OK ( 3.69 sec) h2o_strsym.inp - OK ( 2.79 sec) h2o-atprop.inp -185.1626001 OK ( 4.82 sec) h2o-atprop0.inp -187.4549931 OK ( 0.74 sec) si_geo.inp -14.51194894 OK ( 1.21 sec) si_kp.inp -14.73191475 OK ( 4.37 sec) h2o_dimer.inp -11.54506384 OK ( 1.98 sec) ghost.inp -1.034582219 OK ( 0.26 sec) tcif.inp -27.71649843 OK ( 0.31 sec) cds.inp -4.429594389 OK ( 0.31 sec) cds_debug.inp 5e-08 OK ( 1.02 sec) cds_noflex.inp -4.429594657 OK ( 0.37 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-1 (154 of 538) done in 32.47 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-5 JAC.inp -123.3535437 OK ( 6.80 sec) JAC_us.inp -123.3028415 OK ( 8.92 sec) JAC_gen.inp -125.3316819 OK ( 8.28 sec) arginine.inp 0.1094507244 OK ( 0.27 sec) arginine0.inp 0.1152673853 OK ( 0.32 sec) arginine_crossC.inp 0.1152673853 OK ( 0.23 sec) water_reord.inp 0.001837009433 OK ( 1.18 sec) phenobenz.inp 0.2187388483 OK ( 0.43 sec) liquid.inp -85.77479499 OK ( 1.59 sec) wat125.inp -2.014827862 OK ( 0.62 sec) wat125_Tanneal.inp 125.766658 OK ( 0.52 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.53 sec) argon_GENPOT.inp -0.2112299542 OK ( 1.23 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.21 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.24 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.65 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.93 sec) acn-2.inp - OK ( 0.90 sec) H2OFe-5_75-2.inp - OK ( 0.44 sec) I3.inp 13.03987398 OK ( 0.18 sec) water_tip4p.inp -0.01113905294 OK ( 2.60 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-5 (155 of 538) done in 37.09 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.14 sec) ch2o-2.inp -5.821590614 OK ( 0.26 sec) ch2o-3.inp -5.813734134 OK ( 0.26 sec) ch2o-r.inp -5.813734134 OK ( 0.33 sec) ch2o_force.inp 1e-08 OK ( 0.48 sec) ch2o_uks_force.inp 1e-08 OK ( 0.57 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_stress_sum 6.86e-10 OK ( 0.64 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_force_sum 1e-08 OK dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_stress_sum 7.57e-10 OK ( 0.38 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_periodic_stress_sum 5.61e-10 OK dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK dftb_nonscc_ch2o_x_kp_debug.inp:N_special_kpoints 1 OK h2-1.inp -0.7087556536 OK ( 0.08 sec) h2-2.inp -0.7087556536 OK ( 0.07 sec) h2-3.inp -0.7087556536 OK ( 0.06 sec) h2-4.inp -0.710429534 OK ( 0.14 sec) h2o-32_1.inp -131.0863694 OK ( 0.60 sec) h2o-32_2.inp -131.0799969 OK ( 0.58 sec) h2o-32_3.inp -131.0752091 OK ( 0.34 sec) h2o-32_4.inp -131.0752091 OK ( 2.20 sec) MoS.inp -2.996161829 OK ( 0.22 sec) n2.inp -4.865607296 OK ( 0.21 sec) s2.inp -4.837318101 OK ( 0.34 sec) ch2o_atprop.inp -5.812814203 OK ( 0.12 sec) MoS_atprop.inp -2.996161829 OK ( 0.13 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.36 sec) co2_1.inp -8.555862466 OK ( 0.09 sec) co2_2.inp -8.555862466 OK ( 0.08 sec) co2_3.inp -8.555862466 OK ( 0.08 sec) si_kp1.inp -10.06358203 OK ( 0.41 sec) si_kp_stress.inp:E_total -10.05636444 OK ( 1.00 sec) si_kp_stress.inp:N_special_kpoints 4 OK si_kp_stress.inp:M042 3.597e-09 OK si_kp2.inp - OK ( 1.81 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-nonscc (156 of 538) done in 11.98 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02733905 OK ( 2.30 sec) argon06.inp -85.18920857 OK ( 1.80 sec) argon07.inp -85.02030592 OK ( 3.59 sec) argon08.inp -85.02675157 OK ( 2.66 sec) argon09.inp -85.02787776 OK ( 1.77 sec) argon10.inp -85.0278647 OK ( 1.90 sec) argon11.inp -84.67570251 OK ( 3.56 sec) argon12.inp -84.67572085 OK ( 4.03 sec) argon13.inp -84.81673426 OK ( 2.76 sec) argon14.inp -84.69943318 OK ( 1.96 sec) argon-beef.inp -42.46387625 OK ( 4.57 sec) dftd3bj_t1.inp -0.003551237821 OK ( 0.28 sec) dftd3bj_skala.inp -0.005594946231 OK ( 0.37 sec) dftd3bj_t2.inp -0.05897356221 OK ( 1.23 sec) dftd3bj_t3.inp -0.001124240039 OK ( 3.19 sec) dftd3bj_t4.inp -84.29821632 OK ( 1.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-3 (157 of 538) done in 37.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735568 OK ( 1.18 sec) dftd3_t5.inp -0.0001209522592 OK ( 1.26 sec) dftd3_t6.inp -84.29849827 OK ( 1.70 sec) dftd3_t7.inp -84.29848849 OK ( 2.06 sec) dftd3_t8.inp -0.00115782786 OK ( 3.97 sec) dftd3_t9.inp -0.001157726418 OK ( 1.03 sec) dftd3_t10.inp -0.001172963258 OK ( 1.27 sec) dftd3_actinides.inp -0.002630349721 OK ( 1.38 sec) dftd3_t11.inp -84.29850373 OK ( 1.69 sec) dftd3_t12.inp -0.001172963258 OK ( 1.45 sec) dftd3_t13.inp -0.0004503705682 OK ( 0.34 sec) dftd3_t14.inp -0.00022349123 OK ( 0.39 sec) dftd3_t15.inp -0.00022349123 OK ( 0.46 sec) dftd3_t16.inp -242.3607722 OK ( 1.35 sec) argon-vdW-DF1.inp -85.04054535 OK ( 0.64 sec) argon-vdW-DF2.inp -85.20254545 OK ( 0.90 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 0.65 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 0.68 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.44 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.32 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 0.63 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.27 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-2 (158 of 538) done in 29.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-4 h2o_t09.inp - OK ( 5.85 sec) h2o_t10.inp - OK ( 5.11 sec) h2o_t11.inp - OK ( 11.68 sec) h2o_t12.inp - OK ( 14.24 sec) bnt1.inp - OK ( 3.62 sec) bnt2.inp - OK ( 4.80 sec) bnt3.inp - OK ( 3.37 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-4 (159 of 538) done in 48.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 1.55 sec) almo-no-deloc.inp -137.5573048 OK ( 1.29 sec) s-almo-no-deloc.inp -376.1008303 OK ( 1.60 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 1.56 sec) FH-chain.inp -98.10832 OK ( 3.10 sec) ion-pair.inp -115.0062797 OK ( 21.32 sec) LiF.inp -127.5393195 OK ( 2.76 sec) zero-electron-frag.inp -98.72860526 OK ( 4.78 sec) matrix-iterate.inp -127.3791245 OK ( 3.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-2 (160 of 538) done in 41.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 3.77 sec) h2o_dip02.inp 0.1490383186 OK ( 3.28 sec) h2o_dip03.inp 0.1490383203 OK ( 2.56 sec) h2o_dip04.inp 0.1278917241 OK ( 2.20 sec) h2o_dip05.inp 0.08046314084 OK ( 2.37 sec) h2o_dip06a.inp 0.09406754787 OK ( 4.57 sec) h2o_dip06.inp 0.1132629666 OK ( 6.18 sec) h2o_dip07.inp 0.1712863223 OK ( 3.13 sec) h2o_dip08.inp 0.150416155 OK ( 1.70 sec) h2o_dip09.inp 0.1010812667 OK ( 3.00 sec) h2o_dip10.inp 0.1506442669 OK ( 2.16 sec) h2o_dip11.inp 0.08046596943 OK ( 4.78 sec) h2o_dip11b.inp 0.1046783639 OK ( 5.95 sec) h2o_dip12.inp 0.379667325 OK ( 5.93 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-4 (161 of 538) done in 51.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.057 OK ( 4.11 sec) O2-UKS-NMR-2.inp 681.487 OK ( 4.55 sec) O2-UKS-NMR-3.inp 681.335 OK ( 3.40 sec) O2-UKS-NMR-4.inp 714.19 OK ( 1.44 sec) O2-UKS-NMR-5.inp 681.439 OK ( 4.51 sec) O2-UKS-NMR-6.inp 681.486 OK ( 4.00 sec) O2-UKS-NMR-7.inp 681.242 OK ( 4.69 sec) O2-UKS-NMR-8.inp 681.551 OK ( 5.02 sec) O2-UKS-NMR-9.inp 681.337 OK ( 3.98 sec) O2-UKS-NMR-10.inp 681.242 OK ( 4.59 sec) O2-UKS-NMR-11.inp 681.487 OK ( 4.30 sec) O2-UKS-NMR-12.inp 683.862 OK ( 4.27 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-uks-1 (162 of 538) done in 48.86 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-1 h2o_f01.inp:TDDFPT_Check_Energy 0.13848605 OK ( 8.19 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038340656 OK h2o_f01_fine.inp:TDDFPT_Check_Energy 0.13236667 OK ( 13.81 sec) h2o_f01_fine.inp:TDDFPT_Check_Osc_Strength 0.054739228 OK h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0125751 OK ( 1.58 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.5043825 OK h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.1384947 OK ( 3.29 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.038297662 OK h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14129308 OK ( 3.79 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037171859 OK h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Energy 0.13630449 OK ( 10.73 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Osc_Strength 0.039848084 OK h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 4.73 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-1 (163 of 538) done in 46.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized h2_linrtbse_tda.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 8.01 sec) h2_linrtbse_tda.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda.inp:LinRTBSE_static_pol_xx 0.8745992126 OK h2_linrtbse_abba.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 9.70 sec) h2_linrtbse_abba.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba.inp:LinRTBSE_3rd_excit_ener 42.229 OK h2_linrtbse_abba.inp:LinRTBSE_static_pol_xx 0.6564334063 OK h2_linrtbse_tda_kernels_off.inp:LinRTBSE_1st_excit_ener 25.4437 OK ( 6.41 sec) h2_linrtbse_tda_kernels_off.inp:LinRTBSE_2nd_excit_ener 38.2213 OK h2_linrtbse_tda_kernels_off.inp:LinRTBSE_3rd_excit_ener 51.665 OK h2_linrtbse_tda_kernels_off.inp:LinRTBSE_static_pol_xx 1.183130163 OK h2_linrtbse_abba_kernels_off.inp:LinRTBSE_1st_excit_ener 25.4437 OK ( 8.07 sec) h2_linrtbse_abba_kernels_off.inp:LinRTBSE_2nd_excit_ener 38.2213 OK h2_linrtbse_abba_kernels_off.inp:LinRTBSE_3rd_excit_ener 51.665 OK h2_linrtbse_abba_kernels_off.inp:LinRTBSE_static_pol_xx 1.183130163 OK h2_linrtbse_abba_cutoff.inp:LinRTBSE_1st_excit_ener 17.4511 OK ( 11.38 sec) h2_linrtbse_abba_cutoff.inp:LinRTBSE_2nd_excit_ener 30.0915 OK h2_linrtbse_abba_cutoff.inp:LinRTBSE_3rd_excit_ener 42.2515 OK h2_linrtbse_abba_cutoff.inp:LinRTBSE_static_pol_xx 0.6552572367 OK h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 8.00 sec) h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_static_pol_xx 1.230418531 OK h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 10.55 sec) h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_static_pol_xx 1.230594215 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized (164 of 538) done in 62.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.16 sec) extrap-2.inp -34.29743947 OK ( 1.60 sec) extrap-3.inp -34.29743947 OK ( 1.20 sec) extrap-4.inp -34.29743962 OK ( 2.07 sec) extrap-5.inp -34.29743947 OK ( 1.17 sec) extrap-6.inp -34.2974397 OK ( 1.07 sec) extrap-7.inp -34.29743792 OK ( 0.88 sec) extrap-8.inp -34.29743943 OK ( 1.12 sec) extrap-9.inp -34.29743947 OK ( 1.02 sec) extrap-10.inp:E_total -34.28459998 OK ( 2.34 sec) extrap-10.inp:gext 0.0636420418 OK extrap-11.inp:E_total -34.28459999 OK ( 2.34 sec) extrap-11.inp:gext 0.0782301061 OK extrap-1-far.inp -34.03789069 OK ( 0.90 sec) extrap-2-far.inp -34.03789067 OK ( 0.99 sec) extrap-3-far.inp -34.03789067 OK ( 0.82 sec) extrap-4-far.inp -34.03789067 OK ( 0.92 sec) extrap-5-far.inp -34.03789067 OK ( 0.97 sec) extrap-6-far.inp -34.03789056 OK ( 1.10 sec) extrap-7-far.inp -34.03789067 OK ( 1.28 sec) extrap-8-far.inp -34.03789088 OK ( 1.18 sec) extrap-9-far.inp -34.03789067 OK ( 1.04 sec) extrap-10-far.inp:E_total -34.30871216 OK ( 2.00 sec) extrap-10-far.inp:gext 0.0320602668 OK extrap-11-far.inp:E_total -34.30871217 OK ( 1.77 sec) extrap-11-far.inp:gext 0.0855824003 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-md-extrap (165 of 538) done in 28.90 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 0.67 sec) CO_xastpxfh.inp -92.34078808 OK ( 1.48 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 2.08 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 2.63 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 1.54 sec) H2O_O_gpw.inp -17.10774258 OK ( 2.66 sec) Ne-BP.inp -128.0434604 OK ( 0.92 sec) H2O_all_gpw.inp -16.14000417 OK ( 3.37 sec) H2O_H_gpw_O_gapw.inp -14.674615 OK ( 0.22 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 0.69 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 0.79 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.67 sec) H2O_O_gpw_geo_opt.inp -17.10699809 OK ( 2.05 sec) Fe.inp -1169.322616 OK ( 0.41 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 1.22 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 1.05 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 3.69 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-4 (166 of 538) done in 26.15 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 6.41 sec) h2o_f02.inp -17.10271326 OK ( 5.30 sec) h2o_f03.inp -17.00411158 OK ( 4.59 sec) h2o_f04.inp -17.04707452 OK ( 4.17 sec) h2o_f05.inp -17.24250916 OK ( 3.53 sec) h2o_f06.inp -17.24250916 OK ( 4.18 sec) h2o_f07.inp -17.23463664 OK ( 5.40 sec) h2o_f08a.inp -17.23033099 OK ( 5.29 sec) h2o_f08b.inp -17.23207214 OK ( 5.91 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.38 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK water_xTB_virtual_shift.inp:TDDFPT_Check_Energy 0.23616331 OK ( 4.99 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Osc_Strength 0.27440134 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force (167 of 538) done in 50.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01622543 OK ( 4.42 sec) diamond_gpw_stress.inp -10.2363977 OK ( 8.20 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 10.10 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 6.39 sec) LiH_gapw_stress.inp -22016.86804 OK ( 6.26 sec) He_debug.inp - OK ( 7.10 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri-2 (168 of 538) done in 42.46 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420601 OK ( 7.18 sec) CH3-BP-MO_NO_DIAG.inp -7.400420601 OK ( 8.59 sec) CH3-BP-NONE.inp -7.397721995 OK ( 7.67 sec) CH3-BP-NONE_OT_OFF.inp -7.398047946 OK ( 4.59 sec) CH3-BP-NO_CORR_GPW.inp -7.42984195 OK ( 4.81 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560927 OK ( 5.03 sec) H2O-admm-emd.inp -16.8569938 OK ( 3.34 sec) H2O-admm-emd_lsd.inp -16.87549137 OK ( 7.43 sec) H2-admm-rtp.inp -0.7637961049 OK ( 3.24 sec) H2-admm-rtp_restart.inp -0.7637961046 OK ( 2.01 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-1 (169 of 538) done in 53.88 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.11 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.04 sec) 1He_PBE0.inp -2.894541926 OK ( 0.03 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.03 sec) 3He_PBE.inp -1.898978065 OK ( 0.03 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.03 sec) 3He_PBE0.inp -1.898189559 OK ( 0.08 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.06 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.05 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.04 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.05 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.04 sec) 1H2_PBE.inp -1.158884432 OK ( 9.79 sec) 3H2_PBE.inp -0.7952706724 OK ( 15.56 sec) 1H2_PBEsol.inp -1.140600615 OK ( 9.94 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 13.16 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-xc (170 of 538) done in 49.07 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt H2O_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.60023224 OK ( 3.54 sec) H2O_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.29582687 OK H2O_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.28905515 OK ( 0.59 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength - OK H2Oplus_tddfpt.inp:TDDFPT_Check_Energy 0.50554298 OK ( 6.44 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.066365983 OK NO_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.31983661 OK ( 2.36 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.00056540661 OK NO_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.32431949 OK ( 2.73 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength 0.00061671143 OK H2O_tddfpt-s-2.inp:TDDFPT_Check_Energy 0.54339004 OK ( 0.52 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK H2O_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.54860456 OK ( 0.64 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength - OK NO_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.34034232 OK ( 3.86 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK H2O_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.57903031 OK ( 1.04 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength - OK NO_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.32633116 OK ( 1.96 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.0010064162 OK NO_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.34034232 OK ( 3.44 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK H2O_tddfpt_NTO.inp:TDDFPT_Check_Energy 0.54243167 OK ( 1.41 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Energy 0.54243167 OK ( 1.12 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Energy 0.54243167 OK ( 0.72 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Energy 0.65826768 OK ( 0.72 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Energy 0.65826768 OK ( 0.68 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Energy 0.46546554 OK ( 0.94 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Osc_Strength 0.51898266 OK H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Energy 0.65826768 OK ( 0.85 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Osc_Strength 0.42166952 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt (171 of 538) done in 33.55 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.12 sec) O2.inp -23.35034419 OK ( 2.53 sec) H2O-3.inp -23.37414918 OK ( 7.16 sec) N3-rp_colvar.inp -270.2156344 OK ( 6.61 sec) Periclase.inp -44.9984819 OK ( 2.46 sec) Periclase_2.inp -42.82308222 OK ( 7.05 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.59 sec) LM-KSDO.inp -5270.281693 OK ( 4.55 sec) LM-KSDO-D.inp -5270.377102 OK ( 5.43 sec) SiO2.inp -2190.754856 OK ( 5.09 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-2 (172 of 538) done in 43.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 1.09 sec) TNF2_OPLS.inp -0.0322647031 OK ( 1.37 sec) H+.inp -0.0002747866498 OK ( 0.24 sec) ef.inp 0.0002374429735 OK ( 0.07 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.20 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.06 sec) multipole_charge.inp -15.28764244 OK ( 0.06 sec) multipole_charge_check.inp -15.28764165 OK ( 0.06 sec) multipole_charge2.inp 6.59667401 OK ( 0.04 sec) multipole_charge3.inp 2.73306025 OK ( 0.05 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.05 sec) multipole_dipole.inp -0.01081858895 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.07 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.07 sec) multipole_zero.inp 0.1138900356 OK ( 0.06 sec) deca_ala_include.inp -1.036150905 OK ( 0.36 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 0.62 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 0.57 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.03 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.36 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.32 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 1.81 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.00 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.11 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.55 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-3 (173 of 538) done in 10.44 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-realspace 01_RIRS_G0W0_PBE_H2O.inp:RIRS_Grid 608 OK ( 4.37 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.152 OK 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.695 OK 01_RIRS_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.847 OK 02_RIRS_G0W0_PBE0_H2O.inp 24.168 OK ( 4.76 sec) 03_RIRS_G0W0_PBE0_O2.inp:RIRS_Grid 672 OK ( 4.42 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_HOMO -6.683 OK 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_LUMO 10.743 OK 03_RIRS_G0W0_PBE0_O2.inp:E_G0W0_direct_gap 21.699 OK 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_HOMO -6.419 OK ( 3.58 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_LUMO 16.905 OK 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_G0W0_direct_gap 23.324 OK 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.092 OK ( 4.62 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.425 OK 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.517 OK 06_RIRS_G0W0_PBE_H2O_CUTOFFS.inp:E_RIRS_HOMO -5.903 OK ( 5.83 sec) 06_RIRS_G0W0_PBE_H2O_CUTOFFS.inp:E_RIRS_LUMO 17.821 OK 06_RIRS_G0W0_PBE_H2O_CUTOFFS.inp:E_G0W0_direct_gap 23.724 OK 07_RIRS_EVGW0_GPW_PBE_H2O.inp:E_RIRS_evGW0_HOMO -6.777 OK ( 5.32 sec) 07_RIRS_EVGW0_GPW_PBE_H2O.inp:E_RIRS_evGW0_LUMO 16.897 OK 07_RIRS_EVGW0_GPW_PBE_H2O.inp:E_evGW0_direct_gap 23.674 OK 08_RIRS_EVGW0_PBE0_O2.inp:E_RIRS_evGW0_HOMO -6.741 OK ( 7.15 sec) 08_RIRS_EVGW0_PBE0_O2.inp:E_RIRS_evGW0_LUMO 10.718 OK 08_RIRS_EVGW0_PBE0_O2.inp:E_evGW0_direct_gap 21.416 OK auto-ri-size-H2O.inp:Auto_RI_Size 18 OK ( 4.27 sec) auto-ri-size-H2O.inp:E_G0W0_direct_gap 22.667 OK auto-ri-aa-only-H2O.inp 11 OK ( 3.57 sec) rirs-grid-cholesky-H2O.inp:RIRS_Grid 14 OK ( 3.44 sec) rirs-grid-cholesky-H2O.inp:RIRS_Grid_Optimization_Error 0.0049 OK rirs-grid-optimization-ratio-H2O.inp:RIRS_Grid 24 OK ( 3.47 sec) rirs-grid-optimization-ratio-H2O.inp:RIRS_Grid_Optimization_Error 0.00084 OK rirs-grid-rank-saturation-maximin-H2O.inp 280 OK ( 3.80 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-realspace (174 of 538) done in 58.63 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 3.06 sec) h2_manual_1+2.inp 3.69373843 OK ( 2.75 sec) h2_manual_1+3.inp 3.69884091 OK ( 3.47 sec) h2_manual_1+4.inp 3.86984321 OK ( 4.00 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 5.42 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 5.01 sec) h2_manual_UKS_1+2.inp 8.52386601 OK ( 4.56 sec) h2_lr_trunc.inp 6.68026227 OK ( 9.19 sec) h2_as_xc_section.inp 6.70128388 OK ( 8.32 sec) h2_as_mixing.inp 3.69373843 OK ( 2.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-dft (175 of 538) done in 48.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 5.57 sec) hbn3_1h2o_ff_pyz.inp 5.2623661 OK ( 3.21 sec) hbn3_1h2o_dipcor_ff.inp:M017 6.4239006 OK ( 5.78 sec) hbn3_1h2o_dipcor_ff.inp:Vacuum_level_below 0.02254549 OK hbn3_1h2o_dipcor_ff.inp:Vacuum_level_above 0.0199544993 OK hbn3_1h2o_dipcor_ff_pyz.inp:M017 5.6389958 OK ( 3.54 sec) hbn3_1h2o_dipcor_ff_pyz.inp:Vacuum_level_below 0.0397084118 OK hbn3_1h2o_dipcor_ff_pyz.inp:Vacuum_level_above 0.0221089334 OK hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 4.87 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-slab (176 of 538) done in 22.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-2 HF-1.inp -100.350971 OK ( 3.08 sec) HF-2.inp -100.1363353 OK ( 4.14 sec) HF-3.inp -100.3509806 OK ( 3.94 sec) HF-4.inp -100.2328546 OK ( 2.31 sec) HF-5.inp -100.1323043 OK ( 2.75 sec) h2o-uzh-gth-gapw_xc-force-1.inp - OK ( 4.70 sec) h2o-uzh-gth-gapw_xc-stress-debug-1.inp - OK ( 2.46 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-2 (177 of 538) done in 23.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54888002 OK ( 2.38 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17671315 OK H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59094297 OK ( 4.74 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17438847 OK H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60931163 OK ( 4.15 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16034092 OK H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61945143 OK ( 2.75 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24722661 OK H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54887318 OK ( 2.97 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17671858 OK H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.6093517 OK ( 4.59 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16030603 OK H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61945108 OK ( 7.01 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24727889 OK H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81264169 OK ( 8.19 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.1932534 OK H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84516609 OK ( 3.87 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16080021 OK H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84514609 OK ( 3.00 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.1608769 OK H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50962235 OK ( 2.32 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.669702 OK ( 1.21 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-gapw (178 of 538) done in 47.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.16 sec) H2OandI-dangchang.inp -2.649722647 OK ( 7.03 sec) deca_cg.inp -0.7108721183 OK ( 0.14 sec) deca_sc.inp -0.2527794713 OK ( 0.16 sec) ethanol_cg.inp -0.09237742877 OK ( 0.11 sec) ethanol_sc.inp -0.09237742877 OK ( 0.12 sec) nacl_cg.inp -160.3038542 OK ( 0.73 sec) nacl_sc.inp -160.3038542 OK ( 1.14 sec) quartz_cg.inp 11.09181946 OK ( 9.46 sec) quartz_sc.inp 11.09181946 OK ( 7.73 sec) flibe.inp -1.175120404 OK ( 0.26 sec) fli_small1.inp 1.310083444 OK ( 0.05 sec) fli_small2.inp -0.280532103 OK ( 0.05 sec) fli_small3.inp -0.2042610216 OK ( 0.05 sec) KCl.inp -24.17934865 OK ( 1.10 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.09 sec) H2O-dimer-ref.inp - OK ( 0.07 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-pol (179 of 538) done in 28.44 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-3 Si_gfn2_fd_force.inp - OK ( 20.02 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_stress_sum 5.0588e-08 OK ( 10.86 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_periodic_stress_sum 4.7064e-08 OK Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_force_sum 2.33e-06 OK Ar_layer_gfn2_xz_kp_debug.inp:N_special_kpoints 2 OK Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_stress_sum 1.607e-09 OK ( 1.03 sec) Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_periodic_stress_sum 7.14e-10 OK Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_force_sum 4.5e-07 OK Ar2_chain_gfn2_x_kp_debug.inp:N_special_kpoints 1 OK Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_stress_sum 1.139e-09 OK ( 1.32 sec) Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_periodic_stress_sum 6.26e-10 OK Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_force_sum 4.5e-07 OK Ar2_chain_gfn2_y_kp_debug.inp:N_special_kpoints 1 OK Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_stress_sum 4.8798e-08 OK ( 11.73 sec) Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_periodic_stress_sum 4.6534e-08 OK Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_force_sum 2.33e-06 OK Ar_layer_gfn2_yz_kp_debug.inp:N_special_kpoints 2 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-3 (180 of 538) done in 44.96 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 4.40 sec) H2O_md_periodic.inp -17.15231032 OK ( 7.86 sec) H2O_dh_admm.inp -17.3969899 OK ( 5.51 sec) H2O_dh_meta.inp -17.17033834 OK ( 6.75 sec) H2O_dh_stress.inp 247150.9757 OK ( 6.92 sec) CH3_md_admm.inp -7.3584429 OK ( 7.14 sec) CH3_md_periodic.inp -6.826364544 OK ( 7.30 sec) H2O_added_mos.inp - OK ( 5.07 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-cubic-scaling-2 (181 of 538) done in 50.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.24 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.40 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.48 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.13 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.16 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.15 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.18 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.16 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.43 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.16 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.38 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.16 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.16 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.34 sec) water_IPBV.inp -7.744266187 OK ( 1.07 sec) water_IPBV_flex.inp -6.428099995 OK ( 1.05 sec) sod.inp 11.94215043 OK ( 0.36 sec) sod2.inp 11.94215043 OK ( 0.42 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 0.80 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 0.67 sec) nacl_wat.inp -9.110296224 OK ( 1.81 sec) H2O-ST_debug.inp 1.978113e-06 OK ( 1.52 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.67 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.78 sec) H2O_cs_intra_debug.inp:M054 4.61295854e-18 OK ( 2.58 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.43 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-2 (182 of 538) done in 15.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pod helium-pbe-3A.inp -5.073456924 OK ( 7.97 sec) helium-pbe-4A.inp -5.080806376 OK ( 7.11 sec) helium-pbe-5A.inp -5.083187641 OK ( 5.87 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 10.30 sec) furane-pbe-4A.inp -80.83277823 OK ( 21.68 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pod (183 of 538) done in 52.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 2.99 sec) h2_gapw_2-2.inp:M092 4.08763868 OK h2_gapw_2-3.inp:E_total -1.127034819 OK ( 3.58 sec) h2_gapw_2-3.inp:M092 6.34131299 OK h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.60 sec) h2_gapw_2-4.inp:M092 10.57998079 OK h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.03 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.25 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 3.94 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.72 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 1.73 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.57 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 2.40 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK h2o_gpw_pade_gamma_kpoints.inp:E_total -17.15466408 OK ( 2.25 sec) h2o_gpw_pade_gamma_kpoints.inp:M092 28.21163259 OK ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 4.12 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 4.86 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 3.90 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-1 (184 of 538) done in 40.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.34988521 OK ( 6.05 sec) CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.087968314 OK CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Energy 0.2121448 OK ( 6.33 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Osc_Strength 0.05544372 OK CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.12545206 OK ( 2.89 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 5.5661941e-07 OK CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Energy 0.15510492 OK ( 1.94 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Osc_Strength 1.8310196e-08 OK CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Energy 0.15048266 OK ( 0.27 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 2.2529031e-11 OK CH2O_stda-xtb-s.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.28 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK CH2O_stda-dip.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.21 sec) CH2O_stda-dip.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.59965755 OK ( 1.44 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 0.29153549 OK H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Energy 0.4633292 OK ( 3.43 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Osc_Strength 0.49007769 OK H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Energy 0.59556514 OK ( 1.42 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Osc_Strength - OK H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Energy 0.63739107 OK ( 2.21 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Osc_Strength 0.28237239 OK H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Energy 0.63348851 OK ( 2.16 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Osc_Strength - OK H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.17314732 OK ( 0.50 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 13.595821 OK NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.37561348 OK ( 1.48 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.043014553 OK water_xTB.inp:TDDFPT_Check_Energy 0.12591628 OK ( 4.65 sec) water_xTB.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK water_xTBi_NTO.inp:TDDFPT_Check_Energy 0.12591628 OK ( 5.91 sec) water_xTBi_NTO.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-stda (185 of 538) done in 41.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.4044 OK ( 7.73 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.1171 OK ( 6.63 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.1041 OK ( 6.71 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.6799 OK ( 5.79 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.7547 OK ( 6.46 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7767 OK ( 7.49 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 13.9025 OK ( 7.54 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.5398 OK G0W0_IH_SOC.inp 16.7329 OK ( 2.35 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-kpoints (186 of 538) done in 50.70 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-1 Ar-1.inp -21.04944199 OK ( 0.86 sec) Ar-2.inp -21.04944239 OK ( 1.00 sec) Ar-3.inp -21.1384818 OK ( 1.11 sec) Ar-4.inp -21.1384822 OK ( 1.74 sec) Ar-kpoints-gapw-accurate.inp -1055.791694 OK ( 0.82 sec) C-kpoints-gapw_xc-accurate.inp -45.65715488 OK ( 5.75 sec) h2o-fine-1.inp -17.2604478 OK ( 7.74 sec) h2o-fine-local-energy-1.inp -17.2604478 OK ( 6.32 sec) h2o-fine-nlcc-1.inp -18.07338836 OK ( 7.84 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-1 (187 of 538) done in 33.16 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 0.75 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.79 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 0.78 sec) H2-rtp_CN.inp -0.9022396834 OK ( 0.74 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 0.72 sec) H2-emd_restart.inp -0.9022400194 OK ( 0.75 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.65 sec) H2-rtp_restart.inp -0.9022396835 OK ( 0.82 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.41 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.86 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.79 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 0.83 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.69 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.97 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.83 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 0.88 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 2.73 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.63 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-2 (188 of 538) done in 23.61 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 1.98 sec) h2o_apt_dyn.inp -0.776093 OK ( 7.33 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 1.86 sec) h2o_apt_uks.inp -0.879582 OK ( 5.11 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 3.58 sec) h2o_apt_loc.inp -0.879586 OK ( 1.81 sec) h2o_apt_pbc.inp -0.938707 OK ( 1.92 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 2.23 sec) h2o_aat.inp -0.857427 OK ( 4.13 sec) h2o_apt_fdiff.inp 0.0009336266 OK ( 2.25 sec) h2o_apt_r2scan_fdiff.inp -0.0043464611 OK ( 6.33 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdr (189 of 538) done in 38.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.87 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.30 sec) H2O-NMR-2.inp 60.5387 OK ( 1.69 sec) H2O-NMR-3.inp 60.4205 OK ( 1.30 sec) H2O-NMR-4.inp 75.1661 OK ( 0.98 sec) H2O-NMR-5.inp 60.5387 OK ( 1.76 sec) H2O-NMR-7.inp 60.5916 OK ( 1.57 sec) H2O-NMR-9.inp 60.4205 OK ( 1.19 sec) H2O-NMR-10.inp 60.5916 OK ( 1.16 sec) H2O-NMR-12.inp 60.6583 OK ( 1.23 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.39 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 5.54 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-1 (190 of 538) done in 20.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 7.28 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 3.97 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 1.93 sec) HCl_ccECP.inp -15.45770943 OK ( 1.01 sec) HCl_force.inp - OK ( 2.46 sec) ICl_lanl2dz_gapw_force.inp - OK ( 11.66 sec) ICl_lanl2dz_gapw_stress.inp - OK ( 9.47 sec) ICl_lanl2dz_gapw_xc_force.inp - OK ( 4.86 sec) ICl_lanl2dz_gapw_xc_stress.inp - OK ( 2.94 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ecp (191 of 538) done in 45.58 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.41 sec) ch2o_t03.inp - OK ( 1.40 sec) ch2o_t04.inp - OK ( 0.55 sec) ch2o_t06.inp - OK ( 1.54 sec) ch2o_t07.inp - OK ( 1.16 sec) ch2o_t08.inp - OK ( 1.02 sec) ch2o_cn_stress.inp - OK ( 0.67 sec) ch2o_d4_sparse.inp:E_total -7.848254677 OK ( 1.54 sec) ch2o_d4_sparse.inp:M033 -0.0015214163 OK ch2o_d4_sparse.inp:M072 3.31755558e-15 OK ch2o_d4_sparse.inp:M031 -16213.70499 OK H2O_gfn1_mol_debug.inp:DEBUG_stress_sum 3.936e-09 OK ( 1.44 sec) H2O_gfn1_mol_debug.inp:DEBUG_force_sum - OK H2O_gfn1_uks_mol_debug.inp:DEBUG_stress_sum 3.777e-09 OK ( 2.61 sec) H2O_gfn1_uks_mol_debug.inp:DEBUG_force_sum - OK H2O_gfn1_x_kp_debug.inp:DEBUG_stress_sum 2.88e-10 OK ( 4.35 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 8.8e-11 OK H2O_gfn1_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK H2O_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 2.82e-09 OK ( 1.97 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 3.22e-10 OK H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum 1e-08 OK H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK si_kp_kpsym_debug_stress.inp:DEBUG_stress_sum 3.61203e-07 OK ( 6.09 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 1 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn1-d (192 of 538) done in 24.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650888 OK ( 0.49 sec) H2O-32-dftb-ls-8.inp -65.15650917 OK ( 0.40 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.34 sec) H2_curvy-1.inp -27.80868729 OK ( 0.76 sec) H2_curvy-2.inp -27.80868729 OK ( 1.91 sec) H2_curvy-3.inp -27.80868729 OK ( 1.14 sec) H2O-chebyshev-01.inp -32.57418745 OK ( 0.97 sec) H2O-ewindow-01.inp -17.17845907 OK ( 1.63 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.77 sec) H2O-dipole.inp 0.4862112 OK ( 1.46 sec) H2O-restart-write.inp -51.49612315 OK ( 2.00 sec) H2O-restart-read.inp -51.49612342 OK ( 1.16 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.52 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.83 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.33 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.32 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.38 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 0.74 sec) C_TRS4.inp -5.30865692 OK ( 7.62 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-3 (193 of 538) done in 28.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022302 OK ( 3.37 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 2.63 sec) pbe_dftd4_sparse.inp:E_total -22.56878786 OK ( 6.01 sec) pbe_dftd4_sparse.inp:M033 -0.0009508395002 OK pbe_dftd4_sparse.inp:M072 0.00350944143 OK pbe_dftd4_sparse.inp:M031 27771.66498 OK pbe_dftd4_stress.inp -203.1239147 OK ( 5.13 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 4.94 sec) ta1.inp - OK ( 4.01 sec) ta2.inp - OK ( 4.93 sec) ta3.inp - OK ( 3.91 sec) ta4.inp 28359.91148 OK ( 6.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-4 (194 of 538) done in 41.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.51 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.49 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.67 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 0.98 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.02 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 0.89 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 0.88 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 0.98 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.55 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.55 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.03 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 0.89 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 0.77 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 0.63 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.45 sec) constr.inp -28.23141514 OK ( 1.57 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 0.82 sec) constr_hb_mm.inp -30.72831524 OK ( 1.21 sec) constr_hb_qm.inp -30.55019252 OK ( 1.64 sec) water_3_dist.inp -17.13144098 OK ( 1.18 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-3 (195 of 538) done in 17.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/MC/regtest MC_QS.inp -51.34794469 OK ( 1.14 sec) MC_QS_restart.inp -51.34909 OK ( 1.51 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 4.33 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 4.06 sec) GEMC_swap_box1.inp 0.558722 OK ( 4.51 sec) canonical.inp 0.55333815 OK ( 0.25 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -723.498 OK ( 0.66 sec) hmc.inp -2.49775342 OK ( 8.79 sec) MC_QS_cluster.inp -123.5071437 OK ( 21.89 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/MC/regtest (196 of 538) done in 47.66 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gapw-ecp HCl_GAPW_SKALA_ECP_ENERGY.inp -15.46458151 OK ( 2.36 sec) HCl_GAUXC_PBE_GAPW_ECP_FORCE_DEBUG.inp - OK ( 4.78 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gapw-ecp (197 of 538) done in 7.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stress-analytical-2d C_lda_analytic.inp 0.000839904283 OK ( 1.43 sec) C_lda_MT.inp 0.000836885556 OK ( 1.78 sec) C_lda_uks_analytic.inp 0.000839897566 OK ( 2.66 sec) C_lda_uks_MT.inp 0.000836878852 OK ( 2.72 sec) C_pbe_analytic.inp 0.000853484168 OK ( 2.00 sec) C_pbe_MT.inp 0.000851083641 OK ( 1.96 sec) C_pbe_uks_analytic.inp 0.000853480578 OK ( 3.50 sec) C_pbe_uks_MT.inp 0.000851080049 OK ( 3.56 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stress-analytical-2d (198 of 538) done in 19.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.23 sec) h2o_rtp.inp -5.765391024 OK ( 0.88 sec) h2o_emd.inp -5.765692661 OK ( 1.30 sec) si8_wan.inp -14.36588825 OK ( 0.72 sec) si_kp.inp -14.73033108 OK ( 0.83 sec) tmol.inp -41.90845661 OK ( 0.61 sec) ch2o.inp -7.844565703 OK ( 0.25 sec) ch2o_otdiag_smear.inp -7.844565703 OK ( 0.95 sec) ch2o_print.inp -7.844565703 OK ( 0.63 sec) ch2o_cube.inp -7.844565703 OK ( 0.52 sec) ch2o_dens.inp -7.844565703 OK ( 0.92 sec) ch2o_loc.inp -13.55045388 OK ( 1.19 sec) ch2o_mos.inp -7.844565703 OK ( 0.94 sec) si_print.inp -14.73033124 OK ( 1.18 sec) si_band.inp -14.73033124 OK ( 0.42 sec) H2O-geo-pdos.inp -5.768724844 OK ( 0.49 sec) graphite-stm.inp -7.914032232 OK ( 1.21 sec) si_dos.inp -14.73033124 OK ( 0.45 sec) h2o_reaction_path_kinds.inp -5.429613423 OK ( 0.28 sec) h4_torsion_structure_data.inp 90 OK ( 0.22 sec) ch2o_cartesian_mos.inp:QS_number_of_molecular_orbitals 7 OK ( 0.18 sec) ch2o_cartesian_mos.inp:QS_cartesian_mo_output - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-3 (199 of 538) done in 14.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 5.25 sec) h2o_polar.inp 16.63476914 OK ( 6.43 sec) h2o_pdip.inp 0.9610185618 OK ( 5.42 sec) h2o_periodic.inp 13.97414407 OK ( 6.35 sec) h2o_gga.inp 16.51424715 OK ( 9.92 sec) h2o_gapw.inp 17.06084534 OK ( 5.16 sec) h2o_gapw_xc.inp 17.06560589 OK ( 7.57 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-1 (200 of 538) done in 46.11 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.65 sec) h2o-gapw-1.inp 458.213 OK ( 1.61 sec) ch4-gapw-1.inp 332.896 OK ( 1.36 sec) o2-gapw-uks-1.inp 754.575 OK ( 4.30 sec) he-gapw-no-soft-1.inp 7.87892e-07 OK ( 0.73 sec) c2h2_list-1.inp 287.95 OK ( 2.40 sec) no_list-1.inp 587.006 OK ( 3.74 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 1.93 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 3.64 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.61 sec) w2_3-selected-states-2.inp 1698.09 OK ( 0.84 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.65 sec) o2-gapw-uks-restart-1.inp 754.643 OK ( 4.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-4 (201 of 538) done in 29.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gapw-gth H2_GAUXC_MODEL_NONE_GAPW_REPRESENTATION.inp -0.949254182 OK ( 0.26 sec) H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:E_total -0.968225755 OK ( 2.94 sec) H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:M072 0.000369089979 OK H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:SKALA_GAPW_composite_electrons 1.999913838 OK H2_GAUXC_SKALA_GAPW_GTH_SPLIT.inp -1.060227562 OK ( 4.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gapw-gth (202 of 538) done in 7.34 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010478 OK ( 3.19 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010476 OK ( 2.14 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119160003 OK ( 1.73 sec) Cubic_RPA_CH3.inp -7.414900967 OK ( 3.04 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010478 OK ( 1.81 sec) RPA_kpoints_H2O.inp -17.38388288 OK ( 1.66 sec) RPA_kpoints_H2O_kpsym.inp:M011 -17.38388288 OK ( 1.74 sec) RPA_kpoints_H2O_kpsym.inp:N_special_kpoints 2 OK RPA_kpoints_H2O_batched.inp -17.38388288 OK ( 3.90 sec) Cubic_RPA_H2O_admm.inp -17.14706573 OK ( 3.49 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775698 OK ( 2.86 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986495 OK ( 2.26 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-cubic-scaling (203 of 538) done in 27.82 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 8.95 sec) h2o_f13.inp -5.768600886 OK ( 5.48 sec) h2o_f14.inp -5.768600886 OK ( 7.69 sec) h2o_f15.inp - OK ( 2.60 sec) h2o_f16.inp - OK ( 3.56 sec) h2o_f17.inp - OK ( 3.74 sec) h2o_f18.inp -5.769047574 OK ( 6.35 sec) h2o_f19.inp - OK ( 3.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-stda-force (204 of 538) done in 41.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 1.71 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 2.16 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 1.52 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 1.35 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 5.57 sec) evGW_OH_PBE.inp -16.41492052 OK ( 3.38 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 1.13 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 4.31 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.04 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 2.00 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 1.54 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 1.56 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 1.60 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 0.94 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 0.85 sec) static_COHSEX_H2O_PBE.inp 18.445 OK ( 1.14 sec) static_COHSEX_H2O_PBE_HFX_window.inp 18.021 OK ( 1.26 sec) BSE_static_COHSEX_H2O_PBE_diagonal_TDA.inp 9.3782 OK ( 1.06 sec) BSE_static_COHSEX_H2O_PBE_qp_update.inp 9.5576 OK ( 1.38 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw (205 of 538) done in 35.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.33 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.23 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.30 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.35 sec) o2_ot_chol_1.inp -31.80544971 OK ( 0.38 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.43 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 0.43 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.40 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.23 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.19 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.23 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.19 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.21 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.18 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.17 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.29 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.23 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.22 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.20 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.16 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.17 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-refine-2 (206 of 538) done in 6.15 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 1.60 sec) H2O-trunc-auto.inp -75.99943505 OK ( 1.38 sec) H2O-coul-0.inp -76.02314791 OK ( 1.00 sec) H2O-trunc-auto-md.inp -75.23859765 OK ( 2.94 sec) CH3-trunc-auto.inp -39.13005531 OK ( 2.26 sec) CH3-trunc-1.inp -39.3611631 OK ( 2.08 sec) CH3-trunc-auto-md.inp -38.72643021 OK ( 3.88 sec) CH3-coul-0.inp -39.3991023 OK ( 1.55 sec) h2o-respa.inp -76.02310919 OK ( 8.39 sec) h2o-respa_restart.inp -76.02267217 OK ( 4.82 sec) H2O-id-auto.inp -88.00800459 OK ( 1.32 sec) graphene_periodic_XY.inp -77.25992466 OK ( 1.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-periodic (207 of 538) done in 32.46 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-cdft H2_PBE_CDFT_REFERENCE.inp:E_total -1.157232743 OK ( 2.33 sec) H2_PBE_CDFT_REFERENCE.inp:M071 0.197625731 OK H2_GAUXC_MODEL_PBE_CDFT.inp:E_total -1.157229341 OK ( 1.97 sec) H2_GAUXC_MODEL_PBE_CDFT.inp:M071 0.1976240687 OK H2_SKALA_CDFT.inp 0.2165576561 OK ( 5.45 sec) H2_GAPW_SKALA_CDFT.inp 0.2288740315 OK ( 5.66 sec) H2_PBE_CDFT_CI_REFERENCE.inp:M073 345.3643291 OK ( 4.56 sec) H2_PBE_CDFT_CI_REFERENCE.inp:M077 -1.163090393 OK H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp:M073 345.3253801 OK ( 2.39 sec) H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp:M077 -1.163086679 OK H2_SKALA_CDFT_CI.inp -1.393348974 OK ( 9.00 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-cdft (208 of 538) done in 31.36 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 5.90 sec) CO-PBE0.inp:TDDFPT_Check_Energy 0.59233794 OK CO-PBE0.inp:TDDFPT_Check_Osc_Strength 0.067962638 OK CO-PBE0-res.inp:XAS_excit_ener 519.422017 OK ( 4.62 sec) CO-PBE0-res.inp:TDDFPT_Check_Energy 0.59421407 OK CO-PBE0-res.inp:TDDFPT_Check_Osc_Strength 0.074488966 OK CH3-PBE-roks.inp:XAS_excit_ener 265.667636 OK ( 8.53 sec) CH3-PBE-roks.inp:TDDFPT_Check_Energy 0.53118944 OK CH3-PBE-roks.inp:TDDFPT_Check_Osc_Strength 0.024402234 OK CH3-PBE-roks.inp:RIXS_absorption_dipole_squared 0.0045002 OK CH3-PBE-roks.inp:RIXS_emission_dipole_squared 0.00020821 OK CH3-PBE-uks.inp:XAS_excit_ener 265.746518 OK ( 8.74 sec) CH3-PBE-uks.inp:TDDFPT_Check_Energy 0.57948051 OK CH3-PBE-uks.inp:TDDFPT_Check_Osc_Strength 0.034065264 OK CH3-PBE-uks.inp:RIXS_absorption_dipole_squared 0.0044557 OK CH3-PBE-uks.inp:RIXS_emission_dipole_squared 0.00087757 OK H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 6.70 sec) H2O-PBE0.inp:TDDFPT_Check_Energy 0.63681532 OK H2O-PBE0.inp:TDDFPT_Check_Osc_Strength 0.17672652 OK He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 1.68 sec) He-LDA_RIbas.inp:TDDFPT_Check_Energy 2.3003326 OK He-LDA_RIbas.inp:TDDFPT_Check_Osc_Strength 0.64229811 OK Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 1.35 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Energy 1.1162587 OK Ne-LDA-e_range.inp:TDDFPT_Check_Osc_Strength 0.20377297 OK SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939974 OK ( 7.59 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Energy 0.52370352 OK SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Osc_Strength 0.32678429 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rixs (209 of 538) done in 45.11 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-2 COBe_gfn2.inp -6.692040919 OK ( 0.60 sec) NH3_gfn2.inp -4.425999637 OK ( 0.47 sec) COBe_gfn2_force.inp 2e-08 OK ( 1.04 sec) Ar_fcc_gfn2_ls.inp -17.12154209 OK ( 0.24 sec) Ar_fcc_gfn2_force.inp - OK ( 3.03 sec) Ar_fcc_gfn2_stress.inp 1.6686e-08 OK ( 5.53 sec) Ar_fcc_gfn2_kp_debug.inp:DEBUG_stress_sum 1.6686e-08 OK ( 5.39 sec) Ar_fcc_gfn2_kp_debug.inp:N_special_kpoints 4 OK Ar_fcc_gfn2_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK ( 8.10 sec) Ar_fcc_gfn2_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-2 (210 of 538) done in 24.40 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.4401764 OK ( 33.68 sec) tyrosine_NVT.inp -481.7160599 OK ( 7.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/SE/regtest-force-mixing (211 of 538) done in 40.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-grid simple_non-ortho_grid_auto.inp -19.99243424 OK ( 0.25 sec) simple_non-ortho_grid_validate.inp -19.99243424 OK ( 0.30 sec) simple_non-ortho_grid_ref.inp -19.99243424 OK ( 0.27 sec) simple_non-ortho_grid_cpu.inp -19.99243424 OK ( 0.26 sec) simple_non-ortho_grid_dgemm.inp -19.94532114 OK ( 0.29 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.43 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.50 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.54 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.48 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.48 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 2.64 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 2.75 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 3.05 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.16 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.19 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.90 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-grid (212 of 538) done in 20.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-3 HF-d1.inp - OK ( 3.22 sec) HF-d2.inp - OK ( 5.92 sec) HF-d3.inp - OK ( 2.88 sec) HF-d4.inp - OK ( 5.30 sec) HF-d5.inp - OK ( 7.90 sec) HF-d6.inp - OK ( 5.90 sec) h2o-uzh-gth-gapw-force-1.inp - OK ( 4.44 sec) h2o-uzh-gth-gapw-stress-debug-1.inp - OK ( 2.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-3 (213 of 538) done in 37.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 5.20 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 7.57 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 4.90 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.43 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.25 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.40 sec) H2_GP_pot_checkforces.inp - OK ( 3.41 sec) H2_GP_overlap_checkforces.inp - OK ( 5.95 sec) H2_GP_r12_checkforces.inp - OK ( 4.35 sec) H2_LAZY_checkforces.inp - OK ( 3.58 sec) H2_NN_r12_checkforces.inp - OK ( 2.43 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-4 (214 of 538) done in 39.48 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-1 Si_1000_bazant.inp -170.1831623 OK ( 0.55 sec) Si_1000_lenosky.inp -78.07984717 OK ( 0.58 sec) Si_1000_stillinger_weber.inp -158.6346643 OK ( 0.70 sec) Si_1000_tersoff.inp -169.5263393 OK ( 0.52 sec) pot_input.inp 0.0427871243 OK ( 0.12 sec) pot_bond.inp 0.01832010638 OK ( 0.14 sec) pot_bend.inp 0.006399018117 OK ( 0.16 sec) pot_ub.inp 0.002959259734 OK ( 0.13 sec) pot_tor.inp 0.01187788307 OK ( 0.13 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.14 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.14 sec) gmax.inp -1.082992226 OK ( 0.16 sec) argon_wildcard.inp -0.2096349295 OK ( 0.20 sec) argon_muc.inp -0.4170663342 OK ( 1.29 sec) argon_muc-r.inp -0.4190923589 OK ( 1.50 sec) argon.inp -0.2112299639 OK ( 1.11 sec) argon_npt.inp -0.2059740245 OK ( 1.11 sec) water_1.inp 0.003747604587 OK ( 2.13 sec) water_1_res_1.inp 0.002806767262 OK ( 0.37 sec) water_1_res_2.inp 0.009063524399 OK ( 0.33 sec) water_1_res_3.inp 0.008010945505 OK ( 0.26 sec) water_2.inp 0.002683365303 OK ( 1.49 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-1-1 (215 of 538) done in 14.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-2 H2O-field-gopt.inp -5.769708189 OK ( 1.62 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.83 sec) H2O-field.inp - OK ( 1.80 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.53 sec) HF-field.inp -5.701622778 OK ( 0.95 sec) HF-field-gopt.inp -5.655930978 OK ( 2.47 sec) HF-field-debug.inp - OK ( 5.96 sec) HF-dfilter-debug.inp - OK ( 3.61 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.53 sec) HF-dfield.inp -5.660522424 OK ( 0.66 sec) HF-dfield-debug.inp - OK ( 3.73 sec) HF-loc-field.inp -5.652863033 OK ( 0.21 sec) HF-loc-field-gopt.inp -5.65780879 OK ( 0.88 sec) HF-loc-field-debug.inp - OK ( 1.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-2 (216 of 538) done in 26.91 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 0.68 sec) H2-big-2.inp -27.80842206 OK ( 0.50 sec) H2-big-3.inp -27.8085864 OK ( 0.59 sec) H2-big-4.inp -27.80850517 OK ( 0.60 sec) H2-big-5.inp -18.23364515 OK ( 0.29 sec) H2-big-6.inp -18.23364515 OK ( 0.24 sec) H2-big-7.inp -27.80842206 OK ( 1.01 sec) H2-big-8.inp -27.80842206 OK ( 1.01 sec) H2-big-9.inp -27.80839564 OK ( 0.77 sec) H2-big-10.inp -27.86156901 OK ( 1.92 sec) H2-big-11.inp -27.8615898 OK ( 3.84 sec) H2-big-12.inp -27.80842206 OK ( 0.62 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 0.86 sec) H2-big-nimages.inp -27.80842206 OK ( 0.65 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.30 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.08 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-1 (217 of 538) done in 15.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 2.34 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 4.94 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.78 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.71 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.33 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 2.11 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.39 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 3.83 sec) CH_GV09_1.0.inp -4.598726884 OK ( 8.22 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 8.42 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hole-funct (218 of 538) done in 32.07 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.40 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.56 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 4.43 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 5.60 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 3.98 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.26 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.26 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.36 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.29 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.28 sec) he32_only.inp -2.141557593e-05 OK ( 1.79 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.56 sec) water-in-helium.inp 0.001071754682 OK ( 2.17 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.90 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.56 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 2.52 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 2.45 sec) h2o_bcmd.inp 0.01185423499 OK ( 3.96 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Pimd/regtest-1 (219 of 538) done in 34.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.62 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.61 sec) w512_pint_nose.inp 9.578071153 OK ( 2.04 sec) w512_pint_gle.inp -3.5646497 OK ( 2.02 sec) w512_pint_pile.inp 3.107998057 OK ( 2.95 sec) w512_pint_piglet.inp 218.9911465 OK ( 5.66 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.82 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.85 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 4.98 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.84 sec) he32_density.inp -2.141557593e-05 OK ( 1.71 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.27 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.18 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.45 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.82 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.91 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Pimd/regtest-2 (220 of 538) done in 31.73 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.06 sec) gss-gsscs.inp -0.1789539142 OK ( 0.04 sec) gss-gss.inp -0.1414271406 OK ( 0.04 sec) gss-pntcs.inp -0.1666364174 OK ( 0.05 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.06 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.05 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.06 sec) pnt-gss.inp -0.1910652897 OK ( 0.05 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.05 sec) pnt-pnt.inp -0.2059018994 OK ( 0.05 sec) gcd.gcd.inp -0.2374898971 OK ( 0.05 sec) gcd.pcd.inp -0.2108033655 OK ( 0.06 sec) gc_.gcd.inp -0.1953044272 OK ( 0.06 sec) gc_.gq_.inp -0.2404962634 OK ( 0.05 sec) gc_.pcd.inp -0.1867886024 OK ( 0.07 sec) g_d.g_d.inp 0.00289073679 OK ( 0.06 sec) g_d.p_d.inp 0.001676117357 OK ( 0.07 sec) pcd.gcd.inp -0.2108033655 OK ( 0.05 sec) pcd.pcd.inp -0.247802765 OK ( 0.04 sec) pc_.gcd.inp -0.1867886024 OK ( 0.04 sec) pc_.gq_.inp -0.2125465276 OK ( 0.04 sec) pc_.pcd.inp -0.1903379851 OK ( 0.04 sec) pc_.pq_.inp -0.2518713293 OK ( 0.04 sec) p_d.g_d.inp 0.001676117357 OK ( 0.04 sec) p_d.p_d.inp 0.00391208105 OK ( 0.04 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-gauss (221 of 538) done in 1.24 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 4.66 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 2.65 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 3.81 sec) LiH_gpw_none.inp -6.189964615 OK ( 2.52 sec) diamond_admmp.inp -9.597066989 OK ( 4.83 sec) diamond_admmq.inp -10.06148326 OK ( 4.60 sec) diamond_admms.inp -79.26273916 OK ( 3.44 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri-admm (222 of 538) done in 26.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 5.09 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 4.90 sec) RI_RPA_CH3.inp -7.415612316 OK ( 6.19 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 4.89 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.30 sec) RI_RPA_H2O_minimax.inp -17.14569112 OK ( 4.75 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 4.73 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 6.36 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.51 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.68 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 3.18 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa (223 of 538) done in 49.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 9.77 sec) Ar_mixed_planar.inp -21.07446762 OK ( 6.42 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.43 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 6.27 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 9.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-1-3 (224 of 538) done in 33.24 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-adiis K2.inp -56.51488945 OK ( 2.70 sec) bn.inp -51.50489276 OK ( 5.17 sec) MnO2.inp -135.8701281 OK ( 1.82 sec) MnO2-level_shift.inp -135.8701281 OK ( 1.57 sec) MnO2-kp.inp -136.0061927 OK ( 2.31 sec) MnO2-level_shift-kp.inp -136.0061927 OK ( 2.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-adiis (225 of 538) done in 15.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-spinpol ch2o.inp -7.706067173 OK ( 1.09 sec) Ferrocene.inp -29.41637966 OK ( 1.46 sec) ch2o_force.inp - OK ( 0.72 sec) ch2o_stress.inp - OK ( 1.74 sec) ch2o_kp_force.inp - OK ( 3.63 sec) ch2o_kp_stress.inp - OK ( 9.82 sec) ch2o_polar.inp - OK ( 0.81 sec) h2o_sTDA_spin.inp - OK ( 1.90 sec) Fecp2_1.inp -29.47908648 OK ( 0.64 sec) Fecp2_5.inp -29.37543244 OK ( 0.71 sec) Fecp2_5_sp.inp -29.45805742 OK ( 0.79 sec) Fecp2_5_spext.inp -29.45805742 OK ( 0.89 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-spinpol (226 of 538) done in 24.20 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse h2_rt.inp:M115 1.4579795e-06 OK ( 6.44 sec) h2_rt.inp:M116 - OK h2_rt_cont.inp 8.6385596e-07 OK ( 6.54 sec) h2_delta.inp -0.021190421 OK ( 10.71 sec) h2_delta_cont.inp 0.0088156275 OK ( 14.05 sec) h2_ft.inp 8.4430117 OK ( 13.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse (227 of 538) done in 51.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.59 sec) COBe_gfn1.inp -7.435245881 OK ( 0.50 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.15 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.11 sec) COBe_gfn1_force.inp 2e-08 OK ( 0.80 sec) H2SO4_gfn1_force.inp 1e-08 OK ( 2.40 sec) Hg2Cl2_gfn1_force.inp 1.1e-07 OK ( 0.89 sec) Si_gfn1_ot_kp.inp:E_total -14.71776372 OK ( 11.61 sec) Si_gfn1_ot_kp.inp:N_special_kpoints 4 OK Si_gfn1_ot_kp_lbfgs_rotation.inp:E_total -14.71776376 OK ( 9.55 sec) Si_gfn1_ot_kp_lbfgs_rotation.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn1 (228 of 538) done in 26.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 3.25 sec) H2-block-02.inp -5.925851044 OK ( 3.10 sec) H2-block-03.inp -5.925851044 OK ( 3.07 sec) H2-block-04.inp -5.925851044 OK ( 3.38 sec) H2-block-05.inp -6.057724554 OK ( 1.10 sec) H2-block-06.inp -5.799431944 OK ( 4.49 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-block (229 of 538) done in 18.39 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.52 sec) metadyn2.inp -0.001467269462 OK ( 0.47 sec) metadyn3.inp -0.004655398207 OK ( 0.49 sec) metadyn4.inp -0.004664340983 OK ( 0.38 sec) metadyn5.inp 0.002608156579 OK ( 0.38 sec) metadyn6.inp -0.0001905990685 OK ( 0.50 sec) metadyn7.inp -0.0003393490556 OK ( 0.46 sec) metadyn8.inp 0.009809400932 OK ( 0.51 sec) fixed_points.inp 17.20019987 OK ( 0.03 sec) mtd_test0.inp -0.007528444529 OK ( 10.51 sec) mtd_test0_hill.inp -0.008277939535 OK ( 9.33 sec) mtd_test0_cuthill.inp -0.008761486351 OK ( 11.28 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 12.09 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 11.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-15 (230 of 538) done in 58.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.15 sec) wdim_nonscc.inp -4.103196492 OK ( 0.16 sec) wdimmc_scc.inp -4.073207387 OK ( 0.21 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.19 sec) epc_1.inp -4.071784049 OK ( 0.20 sec) epc_2.inp -4.071742011 OK ( 0.19 sec) epc_3.inp -4.103221098 OK ( 0.19 sec) epc_4.inp -4.071792194 OK ( 0.24 sec) fdeb_1.inp - OK ( 1.49 sec) fdeb_2.inp - OK ( 4.87 sec) fdeb_3.inp - OK ( 0.57 sec) fdeb_4.inp - OK ( 2.72 sec) fdeb_5.inp - OK ( 2.01 sec) fdeb_6.inp - OK ( 3.04 sec) fdeb_7.inp - OK ( 4.65 sec) gauss_1.inp - OK ( 2.99 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/DFTB/regtest (231 of 538) done in 23.88 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 1.33 sec) HeH-cdft-state-1.inp 0.04840644456 OK ( 1.54 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 1.51 sec) HeH-mixed-cdft-1.inp 474.9526394 OK ( 0.41 sec) HeH-mixed-cdft-2.inp 474.9526394 OK ( 0.32 sec) HeH-mixed-cdft-3.inp 840.2058626 OK ( 0.32 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.31 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.40 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.45 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 1.14 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 1.16 sec) HeH-mixed-cdft-12.inp -2.983460789 OK ( 0.43 sec) HeH-mixed-cdft-8.inp 474.9526394 OK ( 0.78 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 0.95 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 2.37 sec) HeH-mixed-cdft-13.inp -2.983460789 OK ( 0.61 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-3 (232 of 538) done in 15.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-auto-ref pbe_dftd3_auto.inp -17.19945925 OK ( 4.79 sec) blyp_dftd3_overwrite.inp -8.036868767 OK ( 5.54 sec) blyp_dftd3_auto.inp -8.03697992 OK ( 4.88 sec) bp86_dftd3_auto.inp -8.102393105 OK ( 4.97 sec) b3lyp_dftd3_auto.inp -48.22503187 OK ( 4.57 sec) pbe0_dftd3_auto.inp -11.71153758 OK ( 4.26 sec) tpss_dftd3_auto.inp -17.19971582 OK ( 2.62 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-auto-ref (233 of 538) done in 31.63 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 5.91 sec) H2O_grad_gpw.inp -16.99004937 OK ( 5.89 sec) H2O_grad_gpw_chol_off.inp -16.98058417 OK ( 8.88 sec) H2O_grad_gpw_single_group.inp -16.99004937 OK ( 6.71 sec) HF_dipole.inp -24.66045466 OK ( 4.10 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 5.09 sec) H2_MP2_debug.inp -1.146241032 OK ( 9.84 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 5.06 sec) H2O_grad_blksize.inp -16.99004937 OK ( 8.83 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-grad-1 (234 of 538) done in 60.31 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 5.61 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 9.44 sec) almo-md-no-aspc.inp -136.4734843 OK ( 2.92 sec) xalmo-scf-md.inp -136.7055993 OK ( 5.10 sec) almo-md.inp -136.6225825 OK ( 3.47 sec) almo-md-wannier.inp -136.473479 OK ( 2.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-md (235 of 538) done in 29.45 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 3.87 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 4.22 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 4.25 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 4.04 sec) MD-1.inp -8.09070543 OK ( 12.32 sec) MD-2_OT.inp -8.088176633 OK ( 9.20 sec) MD-2_no_OT.inp -8.088175947 OK ( 8.39 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-4 (236 of 538) done in 46.29 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 3.52 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 3.34 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 3.44 sec) O2-HF-uks.inp 524.866496 OK ( 1.47 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 3.98 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 1.34 sec) Ne-pbc-truncated.inp 919.922795 OK ( 1.75 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 3.64 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 4.71 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw2x (237 of 538) done in 27.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 9.23 sec) h2o_f19.inp -16.67209151 OK ( 7.86 sec) h2o_f20.inp -16.67215318 OK ( 6.80 sec) h2o_f21.inp -17.01262005 OK ( 2.96 sec) h2o_f22.inp -17.13162782 OK ( 5.33 sec) h2o_f23.inp -17.19069235 OK ( 4.14 sec) h2o_f24.inp -17.19751729 OK ( 7.81 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force-3 (238 of 538) done in 44.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.05 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 2.50 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 4.22 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 6.20 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 4.33 sec) farming-1.inp - OK ( 5.82 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 0.97 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 6.09 sec) wB97X-V.inp -1.110989886 OK ( 2.55 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-4 (239 of 538) done in 33.72 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.94 sec) argon-nose.inp -0.1695623756 OK ( 1.34 sec) argon-csvr.inp -0.170032262 OK ( 1.50 sec) argon-gle.inp -0.1788822513 OK ( 1.67 sec) argon-gle_r.inp -0.1703203103 OK ( 1.66 sec) water_mm3.inp 0.003534941657 OK ( 0.06 sec) lamol.inp 0.8088165094 OK ( 1.56 sec) imp_test_11.inp 0.8045746472 OK ( 0.07 sec) imp_test_12.inp 0.8045746472 OK ( 0.10 sec) imp_test_21.inp 0.8045746472 OK ( 0.06 sec) imp_test_22.inp 0.8045746472 OK ( 0.06 sec) opbend_test.inp 3.691532536 OK ( 0.09 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.09 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.08 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.07 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.07 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.07 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.08 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.08 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.08 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.09 sec) ignore.inp -9.116365366e-07 OK ( 0.19 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-14 (240 of 538) done in 10.02 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-5 Si_gfn2_fd_stress.inp 1.42716e-07 OK ( 6.46 sec) Si_gfn2_asym_fd_stress.inp 1.8072e-08 OK ( 6.21 sec) N2_gfn2_cp2k_kp_stress.inp:DEBUG_stress_sum 5.312e-09 OK ( 4.00 sec) N2_gfn2_cp2k_kp_stress.inp:N_special_kpoints 4 OK Si_gfn2_kp_kpsym.inp:E_total -13.65663937 OK ( 1.78 sec) Si_gfn2_kp_kpsym.inp:N_special_kpoints 4 OK Si_gfn2_kp_spglib_backend.inp:E_total -13.65663937 OK ( 1.93 sec) Si_gfn2_kp_spglib_backend.inp:N_special_kpoints 4 OK Si_gfn2_kp_spglib_shifted.inp:E_total -13.65663937 OK ( 1.58 sec) Si_gfn2_kp_spglib_shifted.inp:N_special_kpoints 4 OK Zn_fcc_gfn2_kp_k290.inp:E_total -0.5285748914 OK ( 3.01 sec) Zn_fcc_gfn2_kp_k290.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-5 (241 of 538) done in 24.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 23.77 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 18.85 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 13.23 sec) H2O_dbl_cstr_otcg.inp:E_total -17.21986589 OK ( 18.53 sec) H2O_dbl_cstr_otcg.inp:Cube_O_effective_charge 6 OK H2O_dbl_cstr_otcg.inp:Cube_O_effective_charge 6 OK H2O_dbl_cstr_otcg.inp:Cube_O_effective_charge 6 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-2-1 (242 of 538) done in 74.39 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-upf HBr_GPW.inp:M011 -16.11925981 OK ( 4.10 sec) HBr_GPW.inp:Atomic_force_1_z -0.0206469421 OK HBr_GPW.inp:Atomic_force_2_y 0.00643540086 OK HBr_GAPW_XC.inp:M011 -16.12753849 OK ( 5.40 sec) HBr_GAPW_XC.inp:Atomic_force_1_z -0.0193301809 OK HBr_GAPW_XC.inp:Atomic_force_2_y 0.0062152316 OK HBr_GAPW.inp:M011 -16.12831098 OK ( 4.38 sec) HBr_GAPW.inp:Atomic_force_1_z -0.0124653551 OK HBr_GAPW.inp:Atomic_force_2_y 0.00415927816 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-upf (243 of 538) done in 13.88 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-2-2 C.inp -5.338630598 OK ( 3.47 sec) H2O-meta_kinds.inp -17.16166675 OK ( 2.28 sec) H2O-meta.inp -17.16168354 OK ( 2.80 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.16 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.78 sec) H2O-meta_res2.inp -17.16019189 OK ( 2.03 sec) H2O-meta_res3.inp -17.16211384 OK ( 2.82 sec) H2O-tpss.inp -34.47563994 OK ( 1.53 sec) H2O-tpss_new.inp -34.47563994 OK ( 1.34 sec) farming.inp - OK ( 4.07 sec) H2O-meta_coord.inp -17.15682022 OK ( 4.55 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 2.44 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 2.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-2-2 (244 of 538) done in 31.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-4 h2o-fine-tpss-force-1.inp - OK ( 12.56 sec) h2o-fine-tpss-stress-1.inp -17.26735895 OK ( 9.97 sec) h2o-fine-tpss-stress-debug-1.inp - OK ( 9.20 sec) h2o-fine-tpss-full-stress-1.inp:M011 -17.23293676 OK ( 2.05 sec) h2o-fine-tpss-full-stress-1.inp:M031 -9374.439369 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-4 (245 of 538) done in 33.79 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.31 sec) ch2o_2.inp -22.56644339 OK ( 0.30 sec) ch2o_3.inp -59.93603129 OK ( 0.27 sec) ch2o_4.inp -59.93603129 OK ( 0.29 sec) ch2o_5.inp -22.56644339 OK ( 0.31 sec) ch2o_6.inp -59.93603129 OK ( 0.36 sec) ch2o_7.inp -22.56644339 OK ( 0.37 sec) ch2o_8.inp -22.56644339 OK ( 0.29 sec) ch2o_9.inp -22.56644339 OK ( 0.23 sec) H2_upf.inp -1.135018613 OK ( 4.88 sec) H2O_upf.inp -17.11480554 OK ( 5.96 sec) CH2O_upf.inp -22.74205637 OK ( 5.73 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kind (246 of 538) done in 19.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 3.11 sec) Al2O3.inp -202.4557038 OK ( 1.07 sec) gly_noangvel.inp -49.65419017 OK ( 2.70 sec) Co_complex.inp -142.3067892 OK ( 1.32 sec) N3_rp_md.inp -270.16556 OK ( 6.48 sec) N3_dp_md.inp -270.1656937 OK ( 7.27 sec) N3_rp_dp_md.inp -270.165613 OK ( 7.82 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-4 (247 of 538) done in 29.77 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 4.38 sec) C2H4_GRRM.inp -13.93037233 OK ( 0.43 sec) h2o_GRRM.inp:Vib_freq 1465.610404 OK ( 2.00 sec) h2o_GRRM.inp:Vib_frc_const 0.08791982245 OK C2H4_frozen_GRRM.inp -13.93037233 OK ( 0.41 sec) h2o_frozen_GRRM.inp 872.2659411 OK ( 1.20 sec) C2H4_SCINE.inp -13.1433352 OK ( 0.37 sec) h2o_SCINE.inp:Vib_freq 1465.610404 OK ( 1.42 sec) h2o_SCINE.inp:Vib_frc_const 0.08791982245 OK h2o_NEWTONX.inp:Vib_freq 1447.326016 OK ( 1.01 sec) h2o_NEWTONX.inp:Vib_frc_const 0.08577174193 OK cif_symbol_1st_column.inp -13.41107059 OK ( 0.20 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.21 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.21 sec) read_extxyz_cell.inp -16.9411691 OK ( 1.04 sec) read_pdb_cell.inp -16.94123937 OK ( 0.80 sec) H2_rigpw.inp -1.18855546 OK ( 1.84 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-9 (248 of 538) done in 15.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 3.53 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 5.03 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 14.03 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 6.92 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.11 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.13 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.05 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-1-1 (249 of 538) done in 33.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-3 Al-kpoint-mermin-lbfgs.inp -8.159981757 OK ( 6.92 sec) Al-kpoint-mermin-lbfgs-occ.inp -2.903015358 OK ( 6.72 sec) Al-kpoint-mermin-broyden-occ.inp -2.903015358 OK ( 7.37 sec) Al-kpoint-mermin-diis-occ.inp -8.157340487 OK ( 3.21 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-3 (250 of 538) done in 24.22 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 1.27 sec) he_cube.inp -1.773125551 OK ( 0.16 sec) he_cube_ls_scf.inp -1.773125551 OK ( 0.17 sec) he_external_density_guess.inp -1.773125551 OK ( 0.45 sec) he_external_density_guess_ls_scf.inp -1.773125551 OK ( 0.18 sec) he_cube_fit.inp:M011 -1.777065334 OK ( 0.20 sec) he_cube_fit.inp:Harris_fit_electron_count 2 OK he_cube_fit_ls_scf.inp:M011 -1.777065334 OK ( 0.18 sec) he_cube_fit_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_direct.inp:M011 0.01281905562 OK ( 0.11 sec) he_cube_fit_direct.inp:Harris_fit_electron_count 2 OK he_cube_fit_direct.inp:Harris_direct_trial_energy 0.166004579 OK he_cube_fit_direct.inp:Harris_direct_energy_difference 0.1531855234 OK he_cube_fit_direct_ls_scf.inp:M011 0.01281905562 OK ( 0.11 sec) he_cube_fit_direct_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_direct_ls_scf.inp:Harris_direct_trial_energy 0.166004579 OK he_cube_fit_direct_ls_scf.inp:Harris_direct_energy_difference 0.1531855234 OK he_cube_fit_relative_entropy.inp:M011 -1.777220256 OK ( 0.16 sec) he_cube_fit_relative_entropy.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_ls_scf.inp:M011 -1.777220256 OK ( 0.15 sec) he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_direct.inp:M011 0.01256498054 OK ( 0.14 sec) he_cube_fit_relative_entropy_direct.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy_direct.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy_direct.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy_direct.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_direct.inp:Harris_direct_trial_energy 0.1703896747 OK he_cube_fit_relative_entropy_direct.inp:Harris_direct_energy_difference 0.1578246941 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:M011 0.01256498054 OK ( 0.13 sec) he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_direct_trial_energy 0.1703896747 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_direct_energy_difference 0.1578246941 OK he_zmp.inp -2.237334615 OK ( 0.29 sec) he_zmp_ls_scf.inp -2.237335366 OK ( 0.42 sec) ft1.inp - OK ( 2.88 sec) ft2.inp - OK ( 4.90 sec) fl1.inp - OK ( 3.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-harris (251 of 538) done in 15.54 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/misc test_01.inp - OK ( 2.13 sec) test_02.inp - OK ( 0.56 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.09 sec) test_pw_03.inp - OK ( 0.05 sec) test_pw_04.inp - OK ( 2.21 sec) test_pw_05.inp - OK ( 0.04 sec) test_cp_fm_gemm_01.inp - OK ( 0.15 sec) test_cp_fm_gemm_02.inp - OK ( 0.14 sec) eig.inp - OK ( 0.06 sec) test_eri_mme_accuracy.inp - OK ( 0.71 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.60 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.58 sec) test_eri_mme_performance.inp - OK ( 1.17 sec) test_minimax.inp - OK ( 0.43 sec) test_shg_integrals_01.inp - OK ( 0.61 sec) test_shg_integrals_02.inp - OK ( 0.27 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/misc (252 of 538) done in 9.96 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-4 h2o_t09.inp - OK ( 10.19 sec) h2o_t10.inp - OK ( 8.23 sec) h2o_t11.inp - OK ( 6.97 sec) h2o_t12.inp - OK ( 7.05 sec) bnt2.inp - OK ( 4.55 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-4 (253 of 538) done in 36.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 7.36 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.91 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 2.10 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.03 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 1.43 sec) O2_debug_ints.inp - OK ( 0.88 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.05 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.68 sec) H2O_lri_shg.inp -10.25090614 OK ( 0.78 sec) H2O_lri_molopt.inp -17.16069009 OK ( 6.66 sec) H2O_lri_ppl.inp 0.00096168875 OK ( 5.76 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lrigpw (254 of 538) done in 30.64 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-3-spglib si_kp_kpsym.inp:E_total -14.74208555 OK ( 1.92 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK si_kp_spglib_backend.inp:E_total -14.74208555 OK ( 1.60 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK si_kp_tblite_mixer_spglib.inp:E_total -14.73197235 OK ( 0.76 sec) si_kp_tblite_mixer_spglib.inp:N_special_kpoints 1 OK bn_gfn1_kp_spglib_phase.inp:E_total -18.82000123 OK ( 0.51 sec) bn_gfn1_kp_spglib_phase.inp:N_special_kpoints 4 OK urea_gfn1_kp_spglib_boundary.inp:E_total -30.89448648 OK ( 0.38 sec) urea_gfn1_kp_spglib_boundary.inp:N_special_kpoints 6 OK urea_gfn1_kp_spglib_cellopt.inp:M011 -30.89525351 OK ( 6.24 sec) urea_gfn1_kp_spglib_cellopt.inp:N_special_kpoints 6 OK ice_viii_gfn2_kp_spglib_nonsymmorphic.inp:E_total -40.71301331 OK ( 2.41 sec) ice_viii_gfn2_kp_spglib_nonsymmorphic.inp:N_special_kpoints 6 OK ice_ix_gfn2_kp_k290_nonsymmorphic.inp:E_total -61.10270534 OK ( 3.30 sec) ice_ix_gfn2_kp_k290_nonsymmorphic.inp:N_special_kpoints 6 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-3-spglib (255 of 538) done in 17.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-4 4ring1.inp -596.993205 OK ( 2.96 sec) 4ring2.inp -596.9925373 OK ( 2.59 sec) 5ring1.inp -747.2103543 OK ( 3.16 sec) 5ring2.inp -747.2103543 OK ( 2.48 sec) 5ring3.inp -747.2096556 OK ( 2.16 sec) 6ring1.inp -896.901104 OK ( 1.71 sec) 6ring2.inp -896.9011801 OK ( 1.53 sec) 6ring3.inp -896.9005808 OK ( 1.43 sec) 6ring4.inp -896.900574 OK ( 1.38 sec) 6ring5.inp -896.9028932 OK ( 2.49 sec) 6ring6.inp -896.9005872 OK ( 1.94 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-4 (256 of 538) done in 23.84 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d4-auto-ref blyp_dftd4_auto.inp -15.72527462 OK ( 1.82 sec) bp_dftd4_auto.inp -15.87044703 OK ( 2.13 sec) b3lyp_dftd4_auto.inp -15.76090587 OK ( 2.10 sec) pbe0_dftd4_auto.inp -15.80403625 OK ( 2.32 sec) tpss_dftd4_auto.inp -15.81778916 OK ( 2.62 sec) tpss_dftd4_overwrite.inp -15.81681789 OK ( 2.55 sec) scan_dftd4_auto.inp -15.79556082 OK ( 3.54 sec) r2scan_dftd4_auto.inp -15.79775099 OK ( 3.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d4-auto-ref (257 of 538) done in 20.66 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 2.55 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 1.85 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611447 OK ( 7.53 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.82 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 1.80 sec) diamond_br89_libxc_uks.inp -11.06630329 OK ( 3.52 sec) diamond_br89_libxc.inp -11.06581139 OK ( 3.04 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 4.31 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949399 OK ( 3.61 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942409 OK ( 2.79 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-libxc (258 of 538) done in 32.82 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.22 sec) htest_2.inp -17.14603642 OK ( 0.20 sec) htest_3.inp -17.14603642 OK ( 0.23 sec) htest_4.inp -17.14603642 OK ( 0.22 sec) htest_5.inp -17.14603642 OK ( 0.26 sec) htest_6.inp -17.14603642 OK ( 0.29 sec) htest_7.inp -17.13771713 OK ( 0.28 sec) htest_8.inp -17.13771713 OK ( 0.38 sec) htest_9.inp -17.13771713 OK ( 0.46 sec) hlsd_1.inp -16.81101157 OK ( 0.49 sec) hlsd_2.inp -16.81101157 OK ( 0.58 sec) hlsd_3.inp -16.81101157 OK ( 0.44 sec) hlsd_4.inp -16.81101157 OK ( 0.48 sec) hlsd_5.inp -16.81101157 OK ( 0.41 sec) hlsd_6.inp -16.8005568 OK ( 0.60 sec) hlsd_7.inp -16.8005568 OK ( 0.54 sec) hlsd_8.inp -16.8005568 OK ( 0.45 sec) hlsd_9.inp -16.8005568 OK ( 0.55 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hirshfeld (259 of 538) done in 7.07 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-5 ft1.inp - OK ( 9.75 sec) ft2.inp - OK ( 8.09 sec) ft3.inp - OK ( 16.82 sec) ft3_fine.inp - OK ( 18.76 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-5 (260 of 538) done in 53.42 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 14.82 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 13.87 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 6.74 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-2-2 (261 of 538) done in 35.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.44 sec) wat_freq.inp:Vib_frc_const 0.1224432947 OK wat_freq_norot.inp 1736.710173 OK ( 0.26 sec) wat_freq_freeze.inp -37.5932835 OK ( 0.24 sec) wat_mode_sel.inp - OK ( 0.30 sec) wat_mode_sel_range.inp - OK ( 0.26 sec) wat_md_vib_init.inp 167.182351 OK ( 0.18 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.46 sec) N3dye_geoopt.inp 0.5616272352 OK ( 15.24 sec) N3dye_vib_bfgs.inp 1505.258499 OK ( 2.30 sec) N3dye_vib_bfgs2.inp 1721.151821 OK ( 1.02 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.23 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.24 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.39 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.11 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.43 sec) argon_vib_molden_write.inp 33.24541708 OK ( 0.12 sec) argon_dimer_molden_read.inp 3.3386e-06 OK ( 0.09 sec) N3dye_geoopt_inverse.inp 0.5616277602 OK ( 9.37 sec) N3dye_vib_bfgs_inverse.inp 1721.580987 OK ( 0.83 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-5-vib (262 of 538) done in 35.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-2 ch2o-3.inp -5.754630608 OK ( 0.68 sec) ch2o-5.inp -5.754630732 OK ( 1.44 sec) ch2o.inp -5.750873918 OK ( 0.20 sec) ch2o_ls.inp -5.750873909 OK ( 0.31 sec) ch2o-r.inp -5.750873918 OK ( 0.17 sec) ch2o_force.inp 1e-08 OK ( 1.40 sec) ch2o_uks_force.inp 1e-08 OK ( 2.46 sec) h2o-2.inp -130.5467157 OK ( 1.33 sec) h2-otdiag.inp -0.6735916583 OK ( 0.44 sec) h2o-6.inp -131.2533725 OK ( 5.52 sec) h2o-7.inp -131.2653681 OK ( 4.11 sec) dftb_h2o_direct_stress.inp:DEBUG_stress_sum 1.202e-09 OK ( 1.30 sec) dftb_h2o_direct_stress.inp:DEBUG_force_sum - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-2 (263 of 538) done in 19.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-5 c_gamma_ls.inp -13.37701309 OK ( 0.28 sec) c_kp1_kpsym_debug_stress.inp:E_total -13.76936385 OK ( 2.55 sec) c_kp1_kpsym_debug_stress.inp:N_special_kpoints 4 OK c_kp1_kpsym_debug_stress.inp:M042 5.79967e-07 OK zns_kp2_kpsym.inp:E_total -27.54559978 OK ( 0.48 sec) zns_kp2_kpsym.inp:N_special_kpoints 4 OK zns_kp2_stress.inp:E_total -27.54559978 OK ( 7.63 sec) zns_kp2_stress.inp:N_special_kpoints 4 OK zns_kp2_stress.inp:M042 2.19762e-07 OK dftb_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 5.43e-10 OK ( 1.72 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 4.5e-11 OK dftb_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK dftb_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK dftb_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 7.29e-10 OK ( 0.49 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 1.57e-10 OK dftb_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK dftb_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-5 (264 of 538) done in 13.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.29 sec) wdim_nonscc.inp -5.770172371 OK ( 0.47 sec) wdimmc_scc.inp -5.766599393 OK ( 0.32 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.27 sec) epc_1.inp -5.770199034 OK ( 0.30 sec) epc_2.inp -5.770172371 OK ( 0.25 sec) epc_4.inp -5.770211194 OK ( 0.30 sec) fdeb_1.inp - OK ( 3.91 sec) fdeb_2.inp - OK ( 3.48 sec) fdeb_3.inp - OK ( 1.73 sec) fdeb_4.inp - OK ( 4.39 sec) fdeb_5.inp - OK ( 2.28 sec) fdeb_6.inp - OK ( 2.26 sec) fdeb_7.inp - OK ( 4.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/xTB/regtest (265 of 538) done in 24.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 4.56 sec) HeH-water-cdft-state-1.inp - OK ( 5.90 sec) HeH-water-cdft-state-2.inp - OK ( 3.88 sec) HeH-water-mixed-cdft-1.inp -0.1447514197 OK ( 1.76 sec) HeH-water-mixed-cdft-2.inp -0.1447514192 OK ( 2.09 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 4.42 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 8.79 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-cdft (266 of 538) done in 31.40 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.20 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.50 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.25 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.32 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.55 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.40 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.10 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.91 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.92 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.99 sec) nh3-meta-4.inp 0.01529445258 OK ( 1.80 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 2.14 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.60 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.40 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.66 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.64 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.63 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-10 (267 of 538) done in 13.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461849 OK ( 6.41 sec) RI_RPA_grad_MP2_H2O_chol_off.inp -16.99959683 OK ( 5.90 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 5.69 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784302 OK ( 5.19 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623234 OK ( 4.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa-grad (268 of 538) done in 27.60 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-2 Al-kpoint-mermin-gaussian.inp:E_total -2.201247329 OK ( 4.93 sec) Al-kpoint-mermin-gaussian.inp:NO_TEXT - OK Al-kpoint-mermin-gaussian.inp:NO_TEXT - OK Al-kpoint-mermin-methfessel-paxton.inp:E_total -2.200056177 OK ( 5.08 sec) Al-kpoint-mermin-methfessel-paxton.inp:NO_TEXT - OK Al-kpoint-mermin-methfessel-paxton.inp:NO_TEXT - OK Al-kpoint-mermin-marzari-vanderbilt.inp:E_total -2.199902246 OK ( 5.66 sec) Al-kpoint-mermin-marzari-vanderbilt.inp:NO_TEXT - OK Al-kpoint-mermin-marzari-vanderbilt.inp:NO_TEXT - OK Al-kpoint-mermin-auto.inp:E_total -3.004208133 OK ( 4.38 sec) Al-kpoint-mermin-auto.inp:OT_added_mos_auto_grow - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-3-2 (269 of 538) done in 20.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized-open-shell h2_linrtbse_tda_open_shell_restart.inp:LinRTBSE_1st_excit_ener 12.1082 OK ( 10.69 sec) h2_linrtbse_tda_open_shell_restart.inp:LinRTBSE_2nd_excit_ener 18.0146 OK h2_linrtbse_tda_open_shell_restart.inp:LinRTBSE_3rd_excit_ener 25.0473 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_1st_excit_ener 12.1082 OK ( 6.99 sec) h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_2nd_excit_ener 18.0146 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_3rd_excit_ener 25.0473 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_static_pol_xx 0.4372898184 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_static_pol_xx_total 0.8745796368 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_1st_excit_ener 11.9498 OK ( 22.75 sec) h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_2nd_excit_ener 17.4343 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_3rd_excit_ener 24.9626 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_static_pol_xx 0.3282173505 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_static_pol_xx_total 0.656434701 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_1st_excit_ener 12.108 OK ( 18.28 sec) h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_2nd_excit_ener 18.0137 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_3rd_excit_ener 25.0467 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_static_pol_xx 0.4372999733 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_static_pol_xx_total 0.8745999467 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-linearized-open-shell (270 of 538) done in 58.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-3 h2o_t05.inp - OK ( 13.38 sec) h2o_t06.inp - OK ( 11.86 sec) h2o_t07.inp - OK ( 14.23 sec) h2o_t08.inp - OK ( 13.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-3 (271 of 538) done in 52.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-1 ch2o-1.inp -5.762509627 OK ( 0.68 sec) ch2o-2.inp -5.750873689 OK ( 0.21 sec) ch2o-p.inp -5.750873918 OK ( 0.15 sec) h2o-1.inp -130.5570121 OK ( 1.64 sec) h2o.inp -130.4137813 OK ( 0.80 sec) h2o_emd.inp -4.065227548 OK ( 2.88 sec) h2o_rtp.inp -4.065528557 OK ( 0.86 sec) c2h2_emd_mix.inp -3.915844418 OK ( 3.20 sec) h2o-atprop1.inp -130.777664 OK ( 3.69 sec) h2o-atprop2.inp -131.6809933 OK ( 3.05 sec) h2o-atprop3.inp -131.3346565 OK ( 4.04 sec) c_kp2.inp -13.76786046 OK ( 1.09 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-1 (272 of 538) done in 22.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-2 h2o_t01.inp - OK ( 3.59 sec) h2o_t02.inp - OK ( 7.34 sec) h2o_t03.inp - OK ( 7.84 sec) h2o_t04.inp - OK ( 8.32 sec) bnt3.inp - OK ( 2.96 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-2 (273 of 538) done in 30.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 7.08 sec) H2O_md_periodic.inp -17.07281953 OK ( 7.22 sec) H2O_dh_admm.inp -17.37416131 OK ( 7.51 sec) H2O_dh_meta.inp -17.09844524 OK ( 6.33 sec) H2O_dh_stress.inp -106026.7695 OK ( 5.51 sec) CH3_md.inp -7.305999531 OK ( 8.09 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-laplace-mp2-cubic-2 (274 of 538) done in 41.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-3 ch2o-4.inp -5.750873916 OK ( 0.53 sec) ch2o-ot1.inp -5.758177607 OK ( 0.27 sec) ch2o-ot2.inp -5.753139362 OK ( 0.33 sec) ch2o-ot3.inp -5.742387139 OK ( 0.31 sec) ch2o-ot4.inp -5.714822833 OK ( 0.31 sec) ch2o-ot6.inp -5.757344963 OK ( 0.27 sec) h2o-5.inp -130.5570121 OK ( 2.08 sec) fa_atprop.inp -5.754630732 OK ( 0.43 sec) fa2_atprop.inp -5.750873918 OK ( 0.14 sec) h2o_atprop.inp -130.5560908 OK ( 6.07 sec) h2o_md.inp -130.435121 OK ( 3.14 sec) c_kp1.inp -13.76936385 OK ( 0.38 sec) c_kp2_stress.inp:E_total -13.76771748 OK ( 3.00 sec) c_kp2_stress.inp:M042 5.709e-09 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-3 (275 of 538) done in 17.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 0.40 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-2-erf (276 of 538) done in 5.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 8.25 sec) CH3_block_mp2.inp -7.284101371 OK ( 3.77 sec) H2O_block_lr.inp -16.85061087 OK ( 3.88 sec) H2O_block_rpa.inp -17.14569122 OK ( 3.80 sec) H2O_block_mp2_grad.inp -16.99004937 OK ( 6.51 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 5.86 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 5.71 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-block (277 of 538) done in 37.78 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-4 ch2o_tblite_mixer.inp -5.758787029 OK ( 0.22 sec) ch2o_cp2k_modified_broyden.inp -5.758787029 OK ( 0.30 sec) H+.inp 0.2349995295 OK ( 0.50 sec) co.inp -5.049808951 OK ( 0.10 sec) h2o-3.inp -130.5424592 OK ( 2.10 sec) h2o-4.inp -130.5570125 OK ( 2.18 sec) h2o_hb_corr.inp -12.22019538 OK ( 2.24 sec) test-lsd.inp -5.758787025 OK ( 0.73 sec) test-lsd-ls.inp -5.758787021 OK ( 0.34 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 2.14 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 2.15 sec) h2o_disp1.inp -130.4137813 OK ( 0.96 sec) h2o_disp2.inp -130.7583561 OK ( 1.36 sec) h2o_disp3.inp -130.7654289 OK ( 3.93 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-1-4 (278 of 538) done in 19.24 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420601 OK ( 5.54 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820809 OK ( 3.16 sec) CH3-BP-CAUCHY.inp -7.400420601 OK ( 5.05 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820809 OK ( 3.33 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 3.10 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 3.16 sec) CH4-BP-NONE.inp -8.077120267 OK ( 2.95 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-2 (279 of 538) done in 26.27 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600284 OK ( 5.81 sec) 2H2O_dpa_2.inp -34.38595415 OK ( 5.25 sec) 2H2O_dpa_3.inp -34.38555813 OK ( 6.49 sec) 2H2O_dpa_4.inp -34.32111669 OK ( 4.24 sec) 2H2O_dpa_5.inp -34.38555801 OK ( 8.54 sec) 2H2O_dpa_6.inp -34.32111661 OK ( 8.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lrigpw-2 (280 of 538) done in 39.29 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 3.27 sec) FHchain-dogleg.inp -99.28298486 OK ( 22.61 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 2.68 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 8.69 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-trustr (281 of 538) done in 37.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.27670937 OK ( 11.98 sec) ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.010069846 OK ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.26275058 OK ( 5.89 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.53798789 OK ( 7.43 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.0038608628 OK ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.38399714 OK ( 5.80 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Energy 0.25518424 OK ( 5.56 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Osc_Strength 0.009806659 OK ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Energy 0.25525564 OK ( 4.90 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Osc_Strength 0.0096157197 OK no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Energy 0.21062029 OK ( 5.61 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.017924205 OK o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Energy 0.811288 OK ( 6.42 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.040124936 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-2 (282 of 538) done in 53.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 1.97 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 2.50 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 1.69 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 2.79 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 2.07 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 1.76 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 1.86 sec) admm_dbcsr_thread_dist.inp -217.9257501 OK ( 5.40 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-3 (283 of 538) done in 20.03 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 0.95 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-2-swave (284 of 538) done in 7.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 4.61 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 2.79 sec) H2O-ADMMS-HYB_stress.inp 21202.50055 OK ( 2.70 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 2.44 sec) O2-ADMMQ-GAPW_stress.inp 26965.79367 OK ( 3.17 sec) O2-ADMMS-OPTX_force.inp - OK ( 7.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-qps-2 (285 of 538) done in 22.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-os H2O_df0.inp:TDDFPT_Check_Energy 0.59300779 OK ( 3.12 sec) H2O_df0.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK H2O_df1.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.80 sec) H2O_df1.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK H2O_df2.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.85 sec) H2O_df2.inp:TDDFPT_Check_Osc_Strength 43.764688 OK H2O_df3.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.75 sec) H2O_df3.inp:TDDFPT_Check_Osc_Strength 2.0716472 OK H2O_df4.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.57 sec) H2O_df4.inp:TDDFPT_Check_Osc_Strength 0.34970609 OK NO_df0.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.08 sec) NO_df0.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK NO_df1.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.23 sec) NO_df1.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK NO_df2.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.73 sec) NO_df2.inp:TDDFPT_Check_Osc_Strength 0.18406189 OK NO_df3.inp:TDDFPT_Check_Energy 0.31464224 OK ( 3.91 sec) NO_df3.inp:TDDFPT_Check_Osc_Strength 0.00043785886 OK NO_df4.inp:TDDFPT_Check_Energy 0.31464224 OK ( 4.12 sec) NO_df4.inp:TDDFPT_Check_Osc_Strength 0.00020832769 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-os (286 of 538) done in 24.16 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420601 OK ( 6.92 sec) CH3-BP-NONE_DM.inp -7.397721995 OK ( 5.13 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047881 OK ( 3.03 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 2.26 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 1.53 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 4.74 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 2.68 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-dm (287 of 538) done in 26.28 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 1.10 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 1.88 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 1.50 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 3.76 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 0.90 sec) SiC-stress-tpss.inp -239067.9809 OK ( 4.93 sec) SiC-stress-br89.inp -51222.34096 OK ( 3.90 sec) LiH-stress-pbe-uks-vdW.inp -2613.777089 OK ( 3.35 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stress (288 of 538) done in 21.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-4 Si_gfn2_kp_stress.inp:DEBUG_stress_sum 5.8457e-08 OK ( 7.84 sec) Si_gfn2_kp_stress.inp:N_special_kpoints 2 OK Si_gfn2_kp_333_stress.inp:DEBUG_stress_sum 1.609042e-06 OK ( 7.39 sec) Si_gfn2_kp_333_stress.inp:N_special_kpoints 6 OK O2_gfn2_uks_kp_debug.inp:DEBUG_stress_sum 1.0697e-08 OK ( 5.26 sec) O2_gfn2_uks_kp_debug.inp:DEBUG_force_sum 1e-08 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn2-4 (289 of 538) done in 20.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-3 ch2o_t1.inp:TDDFPT_Check_Energy 0.18198539 OK ( 3.69 sec) ch2o_t1.inp:TDDFPT_Check_Osc_Strength 1.4704668e-06 OK ch2o_t2.inp:TDDFPT_Check_Energy 0.24172905 OK ( 4.77 sec) ch2o_t2.inp:TDDFPT_Check_Osc_Strength - OK ch2o_t3.inp:TDDFPT_Check_Energy 0.18293179 OK ( 3.21 sec) ch2o_t3.inp:TDDFPT_Check_Osc_Strength 4.7664526e-07 OK ch2o_t4.inp:TDDFPT_Check_Energy 0.24150172 OK ( 4.04 sec) ch2o_t4.inp:TDDFPT_Check_Osc_Strength - OK h2o_fxc_lda.inp:TDDFPT_Check_Energy 0.59983614 OK ( 1.03 sec) h2o_fxc_lda.inp:TDDFPT_Check_Osc_Strength 0.30002042 OK h2o_fxc_pade.inp:TDDFPT_Check_Energy 0.59982563 OK ( 0.69 sec) h2o_fxc_pade.inp:TDDFPT_Check_Osc_Strength 0.29994491 OK h2o_fxc_gga.inp:TDDFPT_Check_Energy 0.78955214 OK ( 1.57 sec) h2o_fxc_gga.inp:TDDFPT_Check_Osc_Strength 0.23556003 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-3 (290 of 538) done in 19.00 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 0.68 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.40 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 1.23 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 1.81 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 4.95 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 1.32 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 1.27 sec) H2O-256_C-NNP_MD-bitexact.inp:M_INIT_ENERGY 15004.99248 OK ( 1.98 sec) H2O-256_C-NNP_MD-bitexact.inp:M002 15004.98706 OK H2O-256_C-NNP_MD-bitexact.inp:M_CONS_QTY 15006.08614 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/NNP/regtest-1 (291 of 538) done in 13.65 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044075 OK ( 1.41 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.48 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.51 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.66 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.61 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.66 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.57 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.63 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 0.97 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 1.04 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.31 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.58 sec) h2o_vib.inp:Vib_freq 1465.610404 OK ( 1.52 sec) h2o_vib.inp:Vib_frc_const 0.08791982245 OK tmol.inp -41.90845661 OK ( 0.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-4 (292 of 538) done in 10.40 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 4.73 sec) O2_dyn_mme.inp 0.047750249 OK ( 6.28 sec) CH_dyn_screen.inp -5.700357833 OK ( 7.30 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 5.43 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 7.61 sec) H2O_MD_mme.inp -17.05680758 OK ( 12.61 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 8.21 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-grad-2 (293 of 538) done in 52.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-gapw gapw_fragment_he.inp -1.990365631 OK ( 1.37 sec) gapw_fragment_h.inp -0.4952500293 OK ( 0.96 sec) HeH_fragment_hirshfeld_molecular.inp 1.999471861 OK ( 1.87 sec) He2_becke_spin_periodic.inp:M071 0.2118954722 OK ( 5.24 sec) He2_becke_spin_periodic.inp:M072 0.000103364447 OK H2_hirshfeld_molecular.inp:M071 0.8600645149 OK ( 1.71 sec) H2_hirshfeld_molecular.inp:M072 0.0119391736 OK H2_hirshfeld_periodic.inp:M071 0.9063022947 OK ( 1.78 sec) H2_hirshfeld_periodic.inp:M072 0.00326838967 OK H2He_becke_molecular.inp:M071 0.8484180486 OK ( 5.55 sec) H2He_becke_molecular.inp:M072 0.0401333955 OK H2_cdft_ci_periodic.inp:M073 348.1620677 OK ( 7.60 sec) H2_cdft_ci_periodic.inp:M077 -1.158226424 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-gapw (294 of 538) done in 26.08 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-lib-ref pbe_dftd3_lib.inp -17.19945925 OK ( 4.64 sec) blyp_dftd3_lib.inp -8.03697992 OK ( 5.11 sec) bp86_dftd3_lib.inp -8.102393105 OK ( 4.94 sec) b3lyp_dftd3_lib.inp -48.22503187 OK ( 6.09 sec) pbe0_dftd3_lib.inp -11.71153758 OK ( 5.87 sec) tpss_dftd3_lib.inp -17.19971582 OK ( 2.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-lib-ref (295 of 538) done in 28.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 5.48 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 5.86 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 5.71 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 5.88 sec) o2.inp -31.67129697 OK ( 6.60 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-bs (296 of 538) done in 29.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/dbcsr dbcsr_mm_blas.inp - OK ( 0.11 sec) dbcsr_multistack.inp - OK ( 0.13 sec) dbcsr_types.inp - OK ( 0.10 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.25 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.22 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.15 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.18 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.24 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.03 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.05 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.05 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.05 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.05 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.05 sec) dbcsr_io_1.inp - OK ( 0.16 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/dbcsr (297 of 538) done in 2.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 98.55605725 OK ( 2.45 sec) si8_noort_broy_wc_jacobi_ene2.inp 48.87645035 OK ( 2.62 sec) si8_noort_broy_wc_jacobi_ene1.inp 89.32958095 OK ( 2.64 sec) si8_noort_broy_wc_direct_ene.inp 285.2684605 OK ( 1.89 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 2.13 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 1.41 sec) si8_lsd_broy_wc.inp 2032.378845 OK ( 2.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-6-2 (298 of 538) done in 15.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-2 h2o_lri.inp - OK ( 6.68 sec) h2o_pade_fd.inp - OK ( 5.27 sec) h2o_hfx.inp - OK ( 5.38 sec) h2o_hfx_admm.inp - OK ( 7.06 sec) h2o_admm_gapw.inp - OK ( 10.08 sec) h2o_admm_x.inp - OK ( 8.37 sec) h2o_pbe_fd.inp - OK ( 3.61 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-2 (299 of 538) done in 46.45 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 2.78 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 2.26 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 1.65 sec) H2O-BP-Coul.inp -17.17292555 OK ( 2.19 sec) H2O-BP-sr.inp -16.71207469 OK ( 2.20 sec) H2O-BP-lr.inp -16.68987157 OK ( 2.25 sec) H2O-BP-cl.inp -17.63507875 OK ( 3.20 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 2.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-libxc (300 of 538) done in 18.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nonortho graphite.inp -20.27797192 OK ( 0.99 sec) graphite2.inp -18.21648548 OK ( 0.82 sec) graphite3.inp -20.27797142 OK ( 0.89 sec) graphite-stm.inp - OK ( 3.68 sec) graphite-lumo.inp -14.812404 OK ( 0.89 sec) graph_b111.inp 216907.3224 OK ( 2.11 sec) graph_b111_gapw.inp 171728.6414 OK ( 3.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nonortho (301 of 538) done in 12.46 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d2-auto-ref pbe_dftd2_auto.inp -15.79967299 OK ( 2.29 sec) pbe_dftd2_overwrite.inp -15.80141941 OK ( 2.91 sec) blyp_dftd2_auto.inp -15.72374157 OK ( 2.51 sec) bp86_dftd2_auto.inp -15.87090468 OK ( 2.32 sec) b3lyp_dftd2_auto.inp -15.76060969 OK ( 2.69 sec) pbe0_dftd2_auto.inp -15.803975 OK ( 2.78 sec) tpss_dftd2_auto.inp -15.81786782 OK ( 2.87 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d2-auto-ref (302 of 538) done in 18.37 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lsroks O2.inp -31.53474099 OK ( 3.17 sec) O2_pbe0.inp -31.94953055 OK ( 24.45 sec) ch2o_rs.inp -22.58437139 OK ( 20.82 sec) ch2o_hf.inp -22.08546389 OK ( 15.72 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lsroks (303 of 538) done in 64.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.42 sec) ch2o_t02.inp 1.089157505 OK ( 0.38 sec) ch2o_t03.inp 1.127283642 OK ( 0.46 sec) ch2o_t04.inp 1.098289251 OK ( 0.51 sec) ch2o_t05.inp 22.68436521 OK ( 0.56 sec) ch2o_t06.inp 22.9748436 OK ( 0.71 sec) ch2o_t07.inp 0.9541018349 OK ( 3.06 sec) ch2o_t08.inp 0.9631215213 OK ( 1.26 sec) ch2o_t10.inp - OK ( 0.21 sec) ch2o_t11.inp - OK ( 1.15 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.18 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.21 sec) ch3br_atprop_nonbond.inp -11.78112905 OK ( 1.59 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-debug (304 of 538) done in 11.69 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 4.27 sec) check_ex_14.inp 0.005020140884 OK ( 0.08 sec) test_ex_14.inp 0.005020140884 OK ( 0.08 sec) si_muc_cell_opt.inp -2.299840343 OK ( 0.42 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.04 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.03 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.04 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.04 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.08 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 2.87 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.58 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.27 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.67 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.74 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-13 (305 of 538) done in 12.21 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 4.41 sec) NO2-EPR-2.inp -0.00142773 OK ( 8.07 sec) NO2-EPR-3.inp -0.00166564 OK ( 7.28 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 5.54 sec) H2Om.inp -75.90112324 OK ( 3.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-epr-1 (306 of 538) done in 28.83 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004976 OK ( 8.49 sec) H2O_grad_sd.inp -16.99004943 OK ( 8.20 sec) H2O_grad_pr.inp -16.99004916 OK ( 7.58 sec) H2O_grad_richardson.inp -16.99005086 OK ( 5.24 sec) H2O_grad_cg_enforce.inp -16.99004976 OK ( 5.33 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 4.86 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-grad-solvers (307 of 538) done in 39.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-3 h2o_t05.inp - OK ( 5.15 sec) h2o_t06.inp - OK ( 9.28 sec) h2o_t07.inp - OK ( 11.01 sec) h2o_t08.inp - OK ( 9.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-3 (308 of 538) done in 34.55 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-2 h2o_t01.inp - OK ( 4.56 sec) h2o_t02.inp - OK ( 6.75 sec) h2o_t03.inp - OK ( 8.71 sec) h2o_t04.inp - OK ( 9.69 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-5-2 (309 of 538) done in 29.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 0.92 sec) si8_broy_kry.inp -31.0653445 OK ( 1.47 sec) si8_broy_kry_r.inp -31.06537127 OK ( 3.77 sec) Al4_lan_nb4.inp -8.144599311 OK ( 1.61 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 2.92 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 2.64 sec) si8_broy_lsd.inp -31.14863008 OK ( 1.24 sec) md-01.inp -1.163861679 OK ( 2.78 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-7 (310 of 538) done in 17.34 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 1.84 sec) CO_xastpxhh.inp -103.602119 OK ( 5.17 sec) CO_xastpval.inp -113.2755519 OK ( 0.38 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 0.85 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 2.12 sec) CO_xes_core0.5.inp -103.5126689 OK ( 4.99 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-3 (311 of 538) done in 15.35 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.38 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 7.93 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 0.62 sec) H2O_md_polar.inp 0.6192882063 OK ( 5.23 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.42 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.42 sec) xTB_LRraman_spin.inp - OK ( 1.00 sec) h2o_LRraman_LRI.inp 0.004283603048 OK ( 1.39 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-polar (312 of 538) done in 17.39 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 6.00 sec) h2o_f10.inp -16.66860074 OK ( 5.91 sec) h2o_f10b.inp -17.00361692 OK ( 4.84 sec) h2o_f10c.inp -17.1129058 OK ( 8.06 sec) h2o_f11.inp -17.23630807 OK ( 12.46 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force-2 (313 of 538) done in 37.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3bj-lib-ref pbe_dftd3bj_lib.inp -15.80031351 OK ( 3.08 sec) blyp_dftd3bj_lib.inp -15.72599185 OK ( 3.31 sec) bp86_dftd3bj_lib.inp -15.87172923 OK ( 3.13 sec) b3lyp_dftd3bj_lib.inp -15.76212964 OK ( 3.32 sec) pbe0_dftd3bj_lib.inp -15.80458919 OK ( 5.49 sec) tpss_dftd3bj_lib.inp -15.8182749 OK ( 4.44 sec) o2_dftd3bj_hf3c.inp -147.6247602 OK ( 1.47 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3bj-lib-ref (314 of 538) done in 24.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 3.93 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-off.inp:E_total -12.47387109 OK ( 5.04 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 8.07 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 4.02 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 4.60 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restart-restore.inp:E_total -12.47387109 OK ( 1.66 sec) c2h2-gpw-restart-restore.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restart-reduce.inp:E_total -12.47387109 OK ( 1.52 sec) c2h2-gpw-restart-reduce.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restart-inverse.inp:E_total -12.47387109 OK ( 1.93 sec) c2h2-gpw-restart-inverse.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-history-restart.inp:E_total -12.47387109 OK ( 0.75 sec) c2h2-gpw-history-restart.inp:E_gap_DFT_2 0.261219 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-lvlshift (315 of 538) done in 31.51 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-bj-auto-ref pbe_dftd3bj_auto.inp -15.80031351 OK ( 4.26 sec) blyp_dftd3bj_auto.inp -15.72599185 OK ( 3.83 sec) bp86_dftd3bj_auto.inp -15.87172923 OK ( 4.23 sec) b3lyp_dftd3bj_auto.inp -15.76212964 OK ( 4.23 sec) b3lyp_dftd3bj_overwrite.inp -15.76344211 OK ( 4.23 sec) pbe0_dftd3bj_auto.inp -15.80458919 OK ( 3.92 sec) tpss_dftd3bj_auto.inp -15.8182749 OK ( 5.60 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-bj-auto-ref (316 of 538) done in 30.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp:TDDFPT_Check_Energy 0.94124653 OK ( 8.91 sec) h2o_lri01_only_es.inp:TDDFPT_Check_Osc_Strength 0.54212426 OK h2o_lri02_es_and_gs.inp:TDDFPT_Check_Energy 0.94215734 OK ( 12.37 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Osc_Strength 0.54161695 OK h2o_hfxlr.inp:TDDFPT_Check_Energy 0.2167534 OK ( 3.91 sec) h2o_hfxlr.inp:TDDFPT_Check_Osc_Strength 0.72818038 OK h2o_t01.inp:TDDFPT_Check_Energy 0.24796381 OK ( 3.16 sec) h2o_t01.inp:TDDFPT_Check_Osc_Strength 0.37524411 OK h2o_t02.inp:TDDFPT_Check_Energy 0.23697216 OK ( 3.45 sec) h2o_t02.inp:TDDFPT_Check_Osc_Strength 0.42331496 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-lri (317 of 538) done in 31.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.541352 OK ( 2.02 sec) H2-vib.inp:Vib_frc_const 0.5670180137 OK H2-vib_tc.inp -5.75138548 OK ( 2.05 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 16.67 sec) N2_raman.inp:Vib_frc_const 3.757278526 OK H2O-2.inp -17.14619645 OK ( 0.99 sec) H2O-3.inp -17.14553123 OK ( 1.02 sec) H2O-4.inp -17.14677585 OK ( 0.95 sec) ZrO.inp -62.20561058 OK ( 0.39 sec) Ar-12.inp -21.04252 OK ( 0.85 sec) Ar-13.inp -21.12624107 OK ( 0.58 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-2-1 (318 of 538) done in 25.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 0.92 sec) He+-noconstraint.inp -2.050079345 OK ( 0.34 sec) H-noconstraint.inp -0.4573446578 OK ( 0.40 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.45 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.43 sec) HeH-cdft-fragment-energy.inp -2.900196945 OK ( 1.47 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.36 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.42 sec) HeH-cdft-9.inp - OK ( 0.35 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.59 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.66 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.67 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.28 sec) HeH-cdft-10.inp - OK ( 0.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-2 (319 of 538) done in 7.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.25 sec) N2_t02.inp -19.83386918 OK ( 3.77 sec) N2_t03.inp -19.8444975 OK ( 2.50 sec) N2_t04.inp -19.82880679 OK ( 6.26 sec) N2_t05.inp -19.83505269 OK ( 6.19 sec) N2_t06.inp -19.82621027 OK ( 7.17 sec) N2_t07.inp -19.82950951 OK ( 6.94 sec) N2_t08.inp -19.82952305 OK ( 5.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dcdft-hfx (320 of 538) done in 40.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 6.55 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 6.96 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 7.31 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.15 sec) Ar_neumann.inp -21.07453252 OK ( 7.75 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-1-2 (321 of 538) done in 29.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 3.99 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 3.77 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 7.10 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 3.52 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 6.65 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mom-2 (322 of 538) done in 25.03 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 1.22 sec) dftd2_t1.inp -0.002910714182 OK ( 0.14 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.09 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.09 sec) dftd2_t4.inp -0.0278560736 OK ( 0.76 sec) dftd3_t1.inp -0.001476852092 OK ( 0.23 sec) dftd3_t2.inp -6.284602489e-05 OK ( 0.17 sec) dftd3_t3.inp -0.0002158848505 OK ( 0.19 sec) dftd3src1.inp -0.02610168099 OK ( 1.72 sec) dftd3src2.inp -0.01190472481 OK ( 4.55 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-vdw-corr-1 (323 of 538) done in 9.16 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-5 bnt1.inp - OK ( 5.24 sec) ft1.inp - OK ( 13.20 sec) ft2.inp - OK ( 10.22 sec) ft3.inp - OK ( 14.62 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-5 (324 of 538) done in 43.27 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec-meta N2_pade_tpss.inp -19.5295466 OK ( 2.27 sec) N2_tpss_pade.inp -19.79549234 OK ( 3.22 sec) N2_pade_br89.inp -19.51903581 OK ( 2.34 sec) N2_br89_pade.inp -19.79537155 OK ( 3.31 sec) N2_pade_tpss_stress.inp -5019720.055 OK ( 2.08 sec) N2_tpss_pade_stress.inp -5026522.344 OK ( 2.87 sec) N2_pade_br89_stress.inp -5033046.067 OK ( 1.42 sec) N2_br89_pade_stress.inp -5025433.151 OK ( 3.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ec-meta (325 of 538) done in 20.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-sf h2o_pade.inp:TDDFPT_Check_Energy 0.26282839 OK ( 0.94 sec) h2o_pade.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe.inp:TDDFPT_Check_Energy 0.25910299 OK ( 0.75 sec) h2o_pbe.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe0_col.inp:TDDFPT_Check_Energy 1.1975243 OK ( 5.35 sec) h2o_pbe0_col.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Energy 1.0887209 OK ( 3.79 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe0_admm_none.inp:TDDFPT_Check_Energy 1.0951601 OK ( 3.04 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Osc_Strength - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-sf (326 of 538) done in 13.87 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gpw-nlcc HF_SKALA_GAPW_PAW_NLCC_FORCE.inp:E_total -26.90321179 OK ( 2.72 sec) HF_SKALA_GAPW_PAW_NLCC_FORCE.inp:SKALA_GAPW_composite_electrons 9.227961778 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gpw-nlcc (327 of 538) done in 2.72 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fod h2-rks.inp:FOD_orbital_sum 0.6455502609 OK ( 1.27 sec) h2-rks.inp:FOD_grid_integral 0.6455495381 OK h2-rks.inp:M011 -0.8837854267 OK h2-uks.inp:FOD_orbital_sum 0.6455502609 OK ( 1.88 sec) h2-uks.inp:M011 -0.8837854268 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fod (328 of 538) done in 3.15 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-1 h2o_f01.inp:TDDFPT_Check_Energy 0.13835636 OK ( 7.09 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038399016 OK h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0112785 OK ( 2.26 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.50299789 OK h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.13836098 OK ( 4.45 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.03835623 OK h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14114963 OK ( 3.88 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037230401 OK h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 3.51 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-gapw-1 (329 of 538) done in 21.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 7.29 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 8.08 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 9.48 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ecp-2 (330 of 538) done in 24.85 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.37 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.24 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.39 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.46 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.32 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.39 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.34 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.26 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.35 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.23 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.33 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-9 (331 of 538) done in 4.31 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 0.43 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 0.47 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 1.05 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 0.96 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 0.28 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 0.27 sec) o2_ot_refine_3.inp -31.79349541 OK ( 0.45 sec) o2_ot_refine_4.inp -31.75046269 OK ( 0.38 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.16 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.23 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.23 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.22 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-refine-3 (332 of 538) done in 5.15 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 1.48 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 1.02 sec) diamond_gpw_extRI_kpsym.inp:M011 -8.128239211 OK ( 1.29 sec) diamond_gpw_extRI_kpsym.inp:N_special_kpoints 2 OK hBN_gapw_ovlp.inp -86.21359974 OK ( 1.56 sec) hBN_gapw_tc.inp -77.58814416 OK ( 1.72 sec) hBN_gapw_mix_cl_tc.inp -81.58088408 OK ( 2.00 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 1.04 sec) hBN_gpw_pbe0_kpsym.inp -11.61535281 OK ( 0.93 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-hfx-ri (333 of 538) done in 11.04 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 0.64 sec) c8_broy.inp -43.77621009 OK ( 0.51 sec) c8_broy_gop.inp -44.0092107 OK ( 0.93 sec) c8_broy_gapw.inp -41.31719444 OK ( 0.74 sec) c8_broy_gapw_gop.inp -41.71961246 OK ( 1.64 sec) Ne_nlcc_md.inp -70.15254024 OK ( 2.26 sec) c8_broy_elpa.inp -43.77621009 OK ( 0.51 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 1.96 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-6-4 (334 of 538) done in 9.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 0.80 sec) H2-ref.inp -1.118368934 OK ( 0.67 sec) frontier-orbitals-optimization-H2O.inp 7.548 OK ( 1.57 sec) opt-1.inp -455.31086 OK ( 1.42 sec) opt-2.inp -539.0414 OK ( 1.36 sec) frontier-orbitals-optimization-screening-H2O.inp 5.989 OK ( 2.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-optbas (335 of 538) done in 8.07 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 1.33 sec) h2o-gapw-3.inp 68.8564 OK ( 1.32 sec) h2o-gapw-4.inp 427.748 OK ( 1.40 sec) o2-gapw-uks-1.inp 754.575 OK ( 6.01 sec) o2-gapw-uks-3.inp 1068.33 OK ( 4.34 sec) o2-gapw-uks-4.inp 766.941 OK ( 3.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-5 (336 of 538) done in 17.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849529 OK ( 3.59 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 1.67 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 1.74 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 4.20 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 1.54 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 4.77 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 2.78 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-3 (337 of 538) done in 20.29 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.544 OK ( 4.47 sec) C2_pbe_moment_kp.inp 0.344 OK ( 1.25 sec) C2_pbe_moment_kpset.inp -7100 OK ( 1.25 sec) CrSBr_open_shell.inp 0.0298 OK ( 1.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-moments-kpoints (338 of 538) done in 8.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.48 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 0.93 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 1.69 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 1.69 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 0.86 sec) He2H-mixed-cdft-1.inp -5.883498469 OK ( 1.11 sec) He2H-mixed-cdft-2.inp -5.885488141 OK ( 2.11 sec) He2H-mixed-cdft-3.inp -5.881835586 OK ( 0.66 sec) He2H-mixed-cdft-4.inp -5.885897223 OK ( 2.88 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-5 (339 of 538) done in 12.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.36 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.23 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.36 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.25 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.22 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-11 (340 of 538) done in 3.64 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 1.16 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 1.15 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 1.22 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.79 sec) o2_ot_refine_1.inp -31.64514797 OK ( 1.14 sec) o2_ot_refine_2.inp -31.4799628 OK ( 1.11 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 0.77 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 0.91 sec) ethylene_l1_loc.inp 40.6360164 OK ( 0.77 sec) o2_ot_refine_roks.inp -31.34843769 OK ( 1.34 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-refine (341 of 538) done in 10.36 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 1.80 sec) h2_gpw_nostore.inp:M092 4.08481738 OK h2_gpw_ht.inp:E_total -1.12622646 OK ( 1.64 sec) h2_gpw_ht.inp:M092 4.08599253 OK h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 1.51 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 1.50 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 1.48 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 1.54 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK h2_gpw_ht_roks.inp:E_total -0.5476191056 OK ( 1.95 sec) h2_gpw_ht_roks.inp:M092 4.386293 OK h2_gpw_ht_roks.inp:FCIDUMP_MS2 1 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-2 (342 of 538) done in 11.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 3.97 sec) regtest-Ar-T.inp 20.83152908 OK ( 3.35 sec) regtest-Ne-S.inp 45.22846372 OK ( 4.13 sec) regtest-Ne-PPs-GAPW.inp 148.0452332 OK ( 8.90 sec) regtest-Ar-re-S.inp 239.8061901 OK ( 2.84 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-soc (343 of 538) done in 23.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spgr-id copper.inp 225 OK ( 2.17 sec) quartz.inp 154 OK ( 8.69 sec) argon.inp 99 OK ( 5.40 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spgr-id (344 of 538) done in 16.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-poisson He_2d_neutral_10A.inp -2.889455839 OK ( 3.76 sec) He_2d_neutral_20A.inp -2.889455811 OK ( 9.63 sec) He_2d_charged_10A.inp -2.051193464 OK ( 6.01 sec) He_2d_charged_20A.inp -2.009632252 OK ( 13.86 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-poisson (345 of 538) done in 33.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650928 OK ( 0.32 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 0.81 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 1.07 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 1.13 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 0.56 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 0.58 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 0.69 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.29 sec) H2O-32-dftb-ls-5.inp -65.15650904 OK ( 0.45 sec) H2O-32-dftb-ls-6.inp -65.15650928 OK ( 0.34 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dm-ls-scf-2 (346 of 538) done in 6.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 6.85 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 1.61 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.10019376 OK ( 3.12 sec) RI_MP2_CH3.inp -7.284101371 OK ( 3.05 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 2.47 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 2.63 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 2.76 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-mp2 (347 of 538) done in 22.48 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tdwf ala2-tdwf.inp 754.0073855 OK ( 17.28 sec) co2_4-tdpm.inp 18.42 OK ( 7.63 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tdwf (348 of 538) done in 24.91 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3bj-s-ref b3lyp_d3bj_s.inp -0.005594946231 OK ( 5.35 sec) r2scan_d3bj_s.inp -0.001038467584 OK ( 6.86 sec) revtpss_d3bj_s.inp -0.003922459176 OK ( 8.41 sec) dftd3bj_t1.inp -0.003551237821 OK ( 0.37 sec) dftd3bj_t2.inp -0.05897356225 OK ( 1.81 sec) dftd3bj_t3.inp -0.001124240039 OK ( 4.34 sec) dftd3bj_t4.inp -84.29821632 OK ( 1.42 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3bj-s-ref (349 of 538) done in 28.56 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-smeagol-2 au-1x1x4-bulk.inp 396.000001 OK ( 30.17 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-smeagol-2 (350 of 538) done in 30.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 1.15 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.12 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.27 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.07 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.79 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.08 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.90 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.06 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 3.38 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/SE/regtest_2 (351 of 538) done in 11.83 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 0.93 sec) HeH-cdft-newton-fd1backward.inp -2.800992124 OK ( 0.94 sec) HeH-cdft-newton-fd2.inp -2.713201519 OK ( 1.05 sec) HeH-cdft-newton-fd1central.inp -2.763576098 OK ( 0.94 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448528263 OK ( 2.82 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 0.71 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 3.60 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-4-2 (352 of 538) done in 11.00 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 2.28 sec) water-cdft-1.inp 7.980507208 OK ( 0.46 sec) water-cdft-2.inp 7.980507208 OK ( 0.39 sec) water-cdft-3.inp 7.980507208 OK ( 0.37 sec) water-cdft-4.inp 7.980507208 OK ( 0.31 sec) water-cdft-5.inp 7.980507208 OK ( 0.40 sec) water-cdft-6.inp 7.980507208 OK ( 0.34 sec) water-cdft-9.inp 9.993315253 OK ( 3.47 sec) water-cdft-7.inp 7.895327943 OK ( 0.30 sec) water-cdft-8.inp 7.980463707 OK ( 0.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-1 (353 of 538) done in 8.61 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 3.97 sec) CH_grad_admm_none.inp -5.846828411 OK ( 5.82 sec) H2O_grad_admm.inp -16.87977268 OK ( 4.78 sec) CH_grad_admm.inp -5.847427828 OK ( 5.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-grad (354 of 538) done in 19.87 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.07 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.22 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.20 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.91 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.18 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-image (355 of 538) done in 11.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 1.27 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 4.22 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 2.89 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 3.19 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 2.89 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 3.06 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-4-3 (356 of 538) done in 17.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 11.83 sec) h2o_pbe_opt.inp -16.93819794 OK ( 14.98 sec) h2o_pbe_opt_analytic.inp -16.94191173 OK ( 12.52 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 18.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-sf-force (357 of 538) done in 57.60 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 0.87 sec) Ar-ref-2.inp -42.09263109 OK ( 1.09 sec) Ar-ref-3.inp -42.1148899 OK ( 3.54 sec) Ar-ref-4.inp -42.28547137 OK ( 3.66 sec) Ar-ref-5.inp -42.1148899 OK ( 2.32 sec) Ar-ref-6.inp -42.28547137 OK ( 2.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sparsity (358 of 538) done in 13.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 4.31 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 3.22 sec) h2o_HSE06.inp 0.4454327545 OK ( 1.64 sec) h2o_HSE06_admm.inp 0.4420236358 OK ( 2.20 sec) h2o_pbe0TC.inp 0.4301922585 OK ( 4.46 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 2.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-debug-3 (359 of 538) done in 17.95 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-api 1H2_GAUXC_MODEL_PBE_REFERENCE.inp -1.163125608 OK ( 0.58 sec) 1H2_GAUXC_PBE.inp -1.163121772 OK ( 0.55 sec) 1H2_GAUXC_MODEL_PBE.inp -1.163121772 OK ( 0.59 sec) NH3_GAUXC_MODEL_PBE_REFERENCE.inp -11.72243281 OK ( 3.10 sec) NH3_GAUXC_MODEL_PBE.inp -11.7225579 OK ( 3.50 sec) OH_GAUXC_MODEL_PBE_UKS.inp -16.54158238 OK ( 1.18 sec) CH4_DIMER_GAUXC_PBE_D3.inp -0.003551237821 OK ( 0.54 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-api (360 of 538) done in 10.04 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 0.89 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 1.24 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 2.13 sec) vib-mixed.inp:Vib_frc_const 0.1841268851 OK dip-mixed.inp -17.24850633 OK ( 0.56 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 8.85 sec) vib-int-mixed.inp:Vib_frc_const 0.2069515349 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ot-1-vib (361 of 538) done in 13.66 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.34 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.27 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.42 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.40 sec) H2-big-nimages.inp -27.80842206 OK ( 0.53 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 0.60 sec) H2O_grad_gpw.inp -16.99004937 OK ( 5.07 sec) H2O-6.inp -17.14603642 OK ( 0.22 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rma (362 of 538) done in 9.87 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.38 sec) wfn_ex2.inp -636.1263536 OK ( 1.43 sec) wfn_ex3.inp -636.1263536 OK ( 1.69 sec) wfn_ex4.inp -636.1263536 OK ( 2.04 sec) H2O-4.inp -636.0429871 OK ( 2.74 sec) LiH.inp 102436.8588 OK ( 0.94 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-3 (363 of 538) done in 10.22 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 3.71 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 1.60 sec) TMC_prot_reorder.inp 4.776191085 OK ( 2.17 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 1.67 sec) TMC_PT.inp 0.5502905115 OK ( 1.60 sec) TMC_NPT.inp 4.418352709 OK ( 1.45 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 1.98 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 1.79 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 1.92 sec) TMC_sub_box.inp - OK ( 2.24 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 1.95 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 2.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/TMC/regtest (364 of 538) done in 24.33 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782 OK ( 2.00 sec) Si_bulk8-2.inp -31.29782 OK ( 2.17 sec) Si_bulk8-3.inp -31.29782 OK ( 2.08 sec) Si_bulk8-4.inp -31.29782 OK ( 1.75 sec) Si_bulk8-5.inp -31.29782 OK ( 2.14 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-filtermat (365 of 538) done in 10.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-iao ch2o.inp - OK ( 1.66 sec) gapw.inp - OK ( 1.77 sec) waterammonia.inp - OK ( 32.44 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-iao (366 of 538) done in 35.86 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 1.21 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 3.55 sec) NO2-rhotot-cube.inp -1.000000235 OK ( 9.58 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 1.08 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 1.76 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-all-electron (367 of 538) done in 17.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-6 H2O-rtp-admm-addedmos.inp -17.26735382 OK ( 15.05 sec) H2O-rtp-addedmos.inp -17.27149639 OK ( 10.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-6 (368 of 538) done in 25.29 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 1.24 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 1.61 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 1.34 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 1.35 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 1.58 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 1.75 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 1.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-2 (369 of 538) done in 10.54 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-stress ch3-admm.inp -71733.85496 OK ( 5.30 sec) ch3.inp 283902.8014 OK ( 2.70 sec) ch4-admm.inp -71076.47377 OK ( 3.80 sec) h2o.inp 126297.5063 OK ( 2.02 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-stress (370 of 538) done in 13.82 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805951 OK ( 4.42 sec) H2O_mp2_lr_mme.inp -16.85268787 OK ( 4.79 sec) CH_mp2_lr.inp -7.102752533 OK ( 4.59 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 4.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-lr-grad (371 of 538) done in 18.72 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.62 sec) COBe_ipea1.inp -7.710820337 OK ( 0.53 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.15 sec) CH2O_ipea1_force.inp 1e-08 OK ( 1.07 sec) COBe_ipea1_force.inp 2e-08 OK ( 0.84 sec) O2_ipea1_uks_force.inp 1e-08 OK ( 0.65 sec) Si_ipea1_kp_kpsym.inp:E_total -15.18478727 OK ( 1.20 sec) Si_ipea1_kp_kpsym.inp:N_special_kpoints 4 OK Ar_fcc_ipea1_kp_debug.inp:DEBUG_stress_sum 8.717e-09 OK ( 2.36 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_force_sum - OK Ar_fcc_ipea1_kp_debug.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-ipea1 (372 of 538) done in 7.42 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428487074 OK ( 0.76 sec) CH2O_gfn1.inp -7.850489104 OK ( 0.50 sec) Si_gfn1_fd.inp -14.44320246 OK ( 2.63 sec) Si_gfn1_kp.inp -14.70433443 OK ( 0.52 sec) Si_gfn1_kp_kpsym.inp:E_total -14.72017602 OK ( 0.87 sec) Si_gfn1_kp_kpsym.inp:N_special_kpoints 4 OK Si_gfn1_kp_spglib_backend.inp:E_total -14.72017602 OK ( 0.97 sec) Si_gfn1_kp_spglib_backend.inp:N_special_kpoints 4 OK Al_fcc_gfn1_kp_ot_smear.inp:E_total -1.146917584 OK ( 4.08 sec) Al_fcc_gfn1_kp_ot_smear.inp:Electronic_entropic_energy -0.0007123246256 OK Al_fcc_gfn1_kp_ot_smear.inp:N_special_kpoints 2 OK Al_fcc_gfn1_kp_ot_smear.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_smear.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_smear.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:E_total -1.146917584 OK ( 11.62 sec) Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:Electronic_entropic_energy -0.0007123246256 OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:N_special_kpoints 2 OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-tblite-gfn1-periodic (373 of 538) done in 21.95 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213708 OK ( 1.29 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 1.42 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 1.30 sec) si8_lsd_broy_fm0.2.inp -0.04953 OK ( 1.24 sec) c8_kerker.inp -44.11857063 OK ( 0.30 sec) c8_pmix.inp -43.56688834 OK ( 0.31 sec) c8_pmix_gapw.inp -41.11266625 OK ( 0.54 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gpw-6-3 (374 of 538) done in 6.40 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.71 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.64 sec) H2-rtp.inp -0.9022396835 OK ( 1.10 sec) H2-emd.inp -0.9022400194 OK ( 1.21 sec) H2plus-emd-1.inp -0.650541654 OK ( 0.68 sec) H2plus-emd.inp -0.6404551279 OK ( 1.36 sec) H2O-current-nl.inp 0.03605481285 OK ( 1.14 sec) H2O-current-nl-vg.inp 0.01191796373 OK ( 1.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-1 (375 of 538) done in 9.15 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/FARMING/regtest-1 farming-1.inp - OK ( 1.23 sec) farming-2.inp - OK ( 1.63 sec) farming-3.inp - OK ( 0.69 sec) farming-4.inp - OK ( 1.24 sec) farming-5.inp - OK ( 0.86 sec) farming-6.inp - OK ( 0.32 sec) farming-7.inp - OK ( 0.68 sec) farming-8.inp - OK ( 0.65 sec) farming-9.inp - OK ( 0.15 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/FARMING/regtest-1 (376 of 538) done in 7.44 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-ext H2S-e1.inp -11.30826757 OK ( 0.93 sec) H2S-e2.inp -11.30826729 OK ( 0.81 sec) H2S-e3.inp -11.30821432 OK ( 0.91 sec) H2S-e4.inp -11.30818141 OK ( 1.52 sec) H2O-e1.inp -17.16408607 OK ( 0.80 sec) H2O-e2.inp -17.16377525 OK ( 0.55 sec) H2O-e3.inp -17.16475812 OK ( 0.44 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-ext (377 of 538) done in 5.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 0.80 sec) langevin_regions-2.inp -34.29678092 OK ( 0.97 sec) langevin_regions-3.inp -34.28350497 OK ( 0.99 sec) langevin_regions-4.inp -34.2872733 OK ( 1.03 sec) langevin_regions-5.inp -34.36743843 OK ( 1.29 sec) langevin_regions-6.inp -34.36335813 OK ( 1.25 sec) langevin_regions-7.inp -34.3740412 OK ( 1.46 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-md-lgvregion (378 of 538) done in 7.79 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 5.45 sec) bn.inp -50.59995923 OK ( 2.65 sec) BNH2-sheet.inp -13.64184838 OK ( 2.53 sec) FH-chain.strong.inp -98.6388508 OK ( 1.35 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-strong (379 of 538) done in 11.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-elpa-qr si128-elpa.inp 0.2748485038 OK ( 2.64 sec) si128-elpa-qr.inp 0.2748485038 OK ( 2.51 sec) si128-elpa-qr-unsafe.inp 0.2748485038 OK ( 2.54 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-elpa-qr (380 of 538) done in 7.70 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 6.93 sec) h2o_a02.inp -17.13768749 OK ( 4.64 sec) h2o_a03.inp -17.20803957 OK ( 9.72 sec) h2o_a04.inp -17.08536849 OK ( 4.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-admm (381 of 538) done in 25.41 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.62 sec) O2-uks-chi-gpw-1.inp 102.372 OK ( 3.37 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-chi-1 (382 of 538) done in 4.98 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 4.00 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 4.41 sec) RI_laplace_MP2_CH3.inp -7.09373458 OK ( 7.26 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 3.75 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sos-mp2-grad (383 of 538) done in 19.42 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.48 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.45 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.33 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 0.93 sec) acn-qmmm-re.inp -14.78831975 OK ( 0.62 sec) acn-conn-1.inp -291.8827795 OK ( 1.23 sec) wat_nacl.inp -16.69150388 OK ( 1.56 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-4 (384 of 538) done in 8.60 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-rse-1 h2o_01.inp:TDDFPT_Check_Energy 0.87482652 OK ( 1.90 sec) h2o_01.inp:TDDFPT_Check_Osc_Strength 0.35029742 OK h2o_02.inp:TDDFPT_Check_Energy 26.436552 OK ( 1.46 sec) h2o_02.inp:TDDFPT_Check_Osc_Strength 0.034649099 OK h2o_03.inp:TDDFPT_Check_Energy 0.48948289 OK ( 1.54 sec) h2o_03.inp:TDDFPT_Check_Osc_Strength 0.069340881 OK h2o_04.inp:TDDFPT_Check_Energy 27.181802 OK ( 4.52 sec) h2o_04.inp:TDDFPT_Check_Osc_Strength 0.040832168 OK h2o_05.inp:TDDFPT_Check_Energy 0.6565553 OK ( 2.21 sec) h2o_05.inp:TDDFPT_Check_Osc_Strength 0.24003182 OK h2o_06.inp:TDDFPT_Check_Energy 27.183828 OK ( 4.19 sec) h2o_06.inp:TDDFPT_Check_Osc_Strength 0.039939287 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-rse-1 (385 of 538) done in 15.82 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466238 OK ( 2.02 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 1.29 sec) H2O-ADMMS-HYB.inp -17.02944185 OK ( 1.75 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 2.37 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 1.66 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 2.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-qps (386 of 538) done in 11.54 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 11.92 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 6.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ps-implicit-2-3 (387 of 538) done in 18.44 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-8 G87.inp -1.45433971 OK ( 2.17 sec) G87_2.inp -1.45433971 OK ( 2.37 sec) G96.inp -1.369749662 OK ( 1.89 sec) G96_ei_scale.inp -1.457680673 OK ( 1.99 sec) water.inp -2.176717912e-05 OK ( 1.11 sec) water_vel.inp 0.0003269551419 OK ( 0.96 sec) water_2.inp 0.002109871169 OK ( 1.21 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-8 (388 of 538) done in 11.71 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 0.88 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 1.03 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 10.30 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 3.42 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-gapw (389 of 538) done in 15.64 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.8959 OK ( 2.80 sec) CH_mp2_lr.inp -57812.00682 OK ( 4.75 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.25154 OK ( 2.55 sec) H2O_mp2_mix_cl.inp -82707.20317 OK ( 3.83 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-lr-stress (390 of 538) done in 13.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-s-ref scan_d3_s.inp -0.0004377083551 OK ( 5.28 sec) dftd3src1.inp -0.02610168063 OK ( 1.72 sec) dftd3src2.inp -0.01190472463 OK ( 5.74 sec) dftd3_t1.inp -0.001476852128 OK ( 0.21 sec) dftd3_t2.inp -6.284602909e-05 OK ( 0.12 sec) dftd3_t3.inp -0.0002158848508 OK ( 0.16 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-dft-d3-s-ref (391 of 538) done in 13.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18499 OK ( 4.43 sec) CH_stress_admm_none.inp -36094.36939 OK ( 4.10 sec) H2O_stress_admm.inp -93574.51471 OK ( 3.39 sec) CH_stress_admm.inp -35244.83738 OK ( 3.91 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-stress (392 of 538) done in 15.83 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gapw-base H2_GAPW_SKALA_ENERGY.inp -0.9746378322 OK ( 1.89 sec) H2_GAPW_SKALA_GTH_ENERGY.inp -0.9707327533 OK ( 2.01 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-gapw-base (393 of 538) done in 3.90 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 0.87 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 0.54 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 1.17 sec) HeH-mixed-cdft-1.inp 192.0474436 OK ( 0.54 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.57 sec) HeH-mixed-cdft-3.inp -2.950072106 OK ( 0.45 sec) HeH-mixed-cdft-8.inp 192.0474436 OK ( 0.27 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-hirshfeld-2 (394 of 538) done in 4.41 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 4.08 sec) RPA_SIGMA_H2O_minimax.inp -17.19013975 OK ( 4.77 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 2.21 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 2.36 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 4.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-sigma (395 of 538) done in 17.95 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.41 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.60 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.46 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.38 sec) h2o_pbe_t1.inp -16.96729858 OK ( 0.49 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.37 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.42 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mom-1 (396 of 538) done in 3.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 0.96 sec) HeH-cdft-secant.inp -2.433801614 OK ( 1.47 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 2.10 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 2.25 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707882 OK ( 1.64 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-4-1 (397 of 538) done in 8.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.39 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.39 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.88 sec) H2-big-nimages.inp -27.80842206 OK ( 0.73 sec) H2O_grad_gpw.inp -16.99004937 OK ( 5.88 sec) H2O-6.inp -17.14603642 OK ( 0.21 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rma-3D (398 of 538) done in 9.48 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 0.93 sec) He+-noconstraint.inp -2.050079345 OK ( 0.34 sec) H-noconstraint.inp -0.4573446578 OK ( 0.40 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.25 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.28 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.29 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.31 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-hirshfeld (399 of 538) done in 2.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 5.59 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 2.23 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 3.59 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 5.35 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 2.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rpa-lr (400 of 538) done in 19.16 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-loc_powf run.inp 94.87436555 OK ( 22.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-loc_powf (401 of 538) done in 22.92 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 13.13 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-smeagol-1 (402 of 538) done in 13.13 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 5.87 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 6.88 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sccs-3 (403 of 538) done in 12.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597205 OK ( 5.37 sec) RI_RPA_RSE_H2_minus_chol_off.inp -0.7048411412 OK ( 9.66 sec) Cubic_RPA_RSE_H2.inp -1.169521792 OK ( 2.15 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa-rse (404 of 538) done in 17.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 2.87 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 2.23 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 2.27 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 1.80 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-lr (405 of 538) done in 9.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/libvori test_01.inp - OK ( 9.24 sec) test_02.inp - OK ( 10.12 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/libvori (406 of 538) done in 19.35 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.25 sec) ch2o_t02.inp - OK ( 0.17 sec) ch2o_t03.inp - OK ( 0.89 sec) ch2o_t04.inp - OK ( 0.63 sec) ch2o_t05.inp - OK ( 0.43 sec) ch2o_t06.inp - OK ( 0.42 sec) ch2o_t07.inp - OK ( 0.43 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-gfn0-d (407 of 538) done in 3.22 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-5 2H2O_equivar_ML.inp -34.47074014 OK ( 3.77 sec) 2H2O_equivar_ML_checkforces.inp - OK ( 7.91 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-5 (408 of 538) done in 11.68 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-fci h2_as_fci.inp -1.157903329 OK ( 2.85 sec) h2_as_fci_uks.inp -1.15790296 OK ( 3.97 sec) h2_as_fci_roks.inp -0.5476191056 OK ( 2.22 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-fci (409 of 538) done in 9.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 6.22 sec) Si-nlmos.inp 118.5296582 OK ( 4.22 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nlmo (410 of 538) done in 10.45 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121465.6496 OK ( 5.92 sec) CH_grad_admm_numerical.inp -125940.8764 OK ( 5.01 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-stress-numer (411 of 538) done in 10.92 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 1.07 sec) NO2-ROKS.inp -203.7783357 OK ( 1.69 sec) C-levelshift.inp -37.44694658 OK ( 0.78 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.91 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 0.60 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gapw-2 (412 of 538) done in 7.05 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 6.01 sec) NO2-EPR-2.inp -0.00132302 OK ( 2.50 sec) NO2-EPR-3.inp -0.001235 OK ( 3.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-epr-2 (413 of 538) done in 11.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 7.03 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 7.72 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sccs-1 (414 of 538) done in 14.75 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-libint-backend H2O_mp2_coulomb2_libint.inp -17.04993745 OK ( 2.33 sec) CH3_mp2_coulomb3_libint.inp -7.292329551 OK ( 2.49 sec) CH3_svd_mp2_coulomb2_libint.inp -7.292329551 OK ( 1.98 sec) H2O_rpa_coulomb2_libint.inp -17.16020446 OK ( 2.30 sec) H2_rpa_rse_coulomb3_libint.inp -1.169521792 OK ( 1.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-libint-backend (415 of 538) done in 10.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 1.89 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 2.53 sec) H2O-vg.inp -17.17816523 OK ( 2.10 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 1.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtp-4 (416 of 538) done in 8.18 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-stress H2O_stress_an.inp -5255.528123 OK ( 2.94 sec) H2O_stress_numdiag_mme.inp 771.586249 OK ( 7.12 sec) H2_stress_num.inp -31570.87733 OK ( 5.91 sec) H2_stress_num_mme.inp -11000.39785 OK ( 6.79 sec) CH3_stress_an.inp 166390.2162 OK ( 5.01 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-stress (417 of 538) done in 27.78 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-bse H2O.inp 2.1462593 OK ( 3.75 sec) H2O_W_only.inp 0.95297673 OK ( 9.85 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-bse (418 of 538) done in 13.60 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 3.86 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 4.44 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 4.02 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-laplace-mp2 (419 of 538) done in 12.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 1.90 sec) 2gly_IT-NEB-CV.inp -1.787454058 OK ( 5.62 sec) 2gly_IT-NEB-CV-res.inp -1.798248391 OK ( 3.31 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 4.15 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8444278 OK ( 3.44 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-4 (420 of 538) done in 18.42 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868116671 OK ( 7.60 sec) H2O_grad_admm_default.inp -17.0047723 OK ( 5.52 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-admm-grad-numer (421 of 538) done in 13.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15993319 OK ( 4.21 sec) CH_tpss_mp2.inp -7.570761075 OK ( 8.75 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-numer-meta (422 of 538) done in 12.96 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 6.33 sec) acid_water_meta.inp -79.84585656 OK ( 1.33 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-meta (423 of 538) done in 7.66 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/dbm dbm_blocks_01.inp 2.097890895e+10 OK ( 0.24 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.17 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.10 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.14 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.11 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.03 sec) dbm_order_N.inp 1910924.895 OK ( 0.59 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/dbm (424 of 538) done in 1.39 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 1.20 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 0.79 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 1.47 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 0.87 sec) RPA_AXK_CH3.inp -7.177521779 OK ( 2.20 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-rpa-exchange (425 of 538) done in 6.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 1.05 sec) H2O-ADMM2.inp -16.71855685 OK ( 1.03 sec) H2O-ADMMP-GAPW.inp -16.70113746 OK ( 1.32 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 0.89 sec) H2O-ADMMS-HYB.inp -17.05629631 OK ( 1.29 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-admm-type (426 of 538) done in 5.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-negf-xtb-1 H28_k.inp -13.31730669 OK ( 12.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-negf-xtb-1 (427 of 538) done in 12.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 2.46 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 2.45 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.31 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 2.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-water (428 of 538) done in 9.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.66 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 0.86 sec) no-gapw-issc-1.inp 241.1487814 OK ( 0.82 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.35 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 0.63 sec) he-polar-1.inp 13.6258 OK ( 0.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spin-spin-1 (429 of 538) done in 3.60 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622663 OK ( 7.03 sec) opt_basis_O_auto_gen.inp -0.09700205375 OK ( 6.20 sec) opt_basis_O_num_func.inp -0.09706511557 OK ( 4.37 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-mp2-opt (430 of 538) done in 17.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.55 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.28 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.27 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.30 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.30 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pao-3 (431 of 538) done in 1.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 0.63 sec) H2O-sl.inp -16.68704759 OK ( 0.77 sec) H2O-lsd-c.inp -16.68704759 OK ( 0.61 sec) H2O-lsd-sl.inp -16.68704759 OK ( 0.76 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 0.54 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 0.82 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hfx-2 (432 of 538) done in 4.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15334737 OK ( 3.37 sec) CH_br89_mp2.inp -6.993886001 OK ( 5.33 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-laplace (433 of 538) done in 8.70 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/libbqb test_01.inp - OK ( 19.26 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/LIBTEST/libbqb (434 of 538) done in 19.26 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-trexio diamond_kp_rks.inp - OK ( 2.46 sec) diamond_kp_sym_full.inp - OK ( 2.30 sec) h2o_pbc_uks_cart.inp - OK ( 1.49 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-trexio (435 of 538) done in 6.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.15993319 OK ( 2.90 sec) CH_tpss_mp2.inp -7.00900386 OK ( 4.64 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-meta (436 of 538) done in 7.54 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 3.67 sec) input_shell.inp -179.0211518 OK ( 3.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-shell-pol (437 of 538) done in 7.34 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.48 sec) CH3OH_periodic.inp 2.456029 OK ( 0.39 sec) graphite.inp -1.073313 OK ( 0.34 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.39 sec) graphite_REPEAT.inp 0.006058 OK ( 0.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-properties/resp (438 of 538) done in 1.96 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kubo-transport H2-kubo-ot.inp:Kubo_sigma_iso 0.290326773 OK ( 0.49 sec) H2-kubo-ot.inp:Kubo_internal_diag - OK H2-kubo-ot.inp:Kubo_reference - OK H2-kubo-diag-reuse.inp:Kubo_sigma_iso 0.290326774 OK ( 0.33 sec) H2-kubo-diag-reuse.inp:Kubo_reused_mos - OK H2-kubo-diag-reuse.inp:Kubo_reference - OK H2-kubo-gapw.inp:Kubo_sigma_iso 0.290798827 OK ( 0.54 sec) H2-kubo-gapw.inp:Kubo_internal_diag - OK H2-kubo-gapw.inp:Kubo_reference - OK H2-kubo-2d.inp:Kubo_sigma_iso_2d 2.68021048e-08 OK ( 0.70 sec) H2-kubo-2d.inp:Kubo_internal_diag - OK H2-kubo-2d.inp:Kubo_reference - OK H2-kubo-1d.inp:Kubo_sigma_iso_1d 3.19688732e-17 OK ( 1.52 sec) H2-kubo-1d.inp:Kubo_internal_diag - OK H2-kubo-1d.inp:Kubo_reference - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kubo-transport (439 of 538) done in 3.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 3.88 sec) H2O-02.inp -17.15709736 OK ( 3.74 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-2 (440 of 538) done in 7.62 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-casino h2_gapw_casino.inp -1.145605561 OK ( 0.44 sec) h2_periodic_kpoints_sym_casino.inp -1.146969144 OK ( 0.51 sec) h_uks_casino.inp -0.4748566203 OK ( 0.31 sec) h2_ecp_casino.inp -1.163309061 OK ( 0.86 sec) h2_gth_casino.inp -1.154929983 OK ( 0.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-casino (441 of 538) done in 2.42 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-stda water_xTB.inp 0.12591628 OK ( 3.77 sec) water_xTB_2.inp 0.18681958 OK ( 3.53 sec) ch2o_tblite_oecorr.inp - OK ( 0.17 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/xTB/regtest-stda (442 of 538) done in 7.46 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-floquet Floquet_KP.inp:Quasienergy 0.12012819 OK ( 5.01 sec) Floquet_KP.inp:Floquet_BS 0.12012819 OK Floquet_KP.inp:Floquet_DOS 29.74 OK Floquet_KP.inp:Floquet_OCC 0.284 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-floquet (443 of 538) done in 5.01 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 1.37 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.16 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.10 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.23 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-1 (444 of 538) done in 4.85 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 1.88 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 5.93 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-corr_dipm (445 of 538) done in 7.81 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 2.31 sec) h2o_f02.inp -17.14073254 OK ( 3.79 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 3.14 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-prop (446 of 538) done in 9.24 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 0.93 sec) HeH-cdft-state-1.inp 0.04840644452 OK ( 1.15 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 2.17 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.50 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-3-1 (447 of 538) done in 4.74 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.18 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 1.94 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 1.05 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 1.63 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 1.85 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 2.01 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-2 (448 of 538) done in 9.66 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 3.29 sec) CH_pbe_mp2.inp -7.494305861 OK ( 4.43 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad (449 of 538) done in 7.72 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 2.95 sec) TMC_ana_density.inp 0.1396592915 OK ( 1.54 sec) TMC_ana_G_R.inp 0.005121194358 OK ( 1.41 sec) TMC_ana_dip_cl.inp - OK ( 1.56 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 1.64 sec) TMC_ana_all.inp 0.7681257138 OK ( 1.97 sec) TMC_ana_extend_trajectory.inp - OK ( 2.49 sec) TMC_ana_restart.inp 0.7576606992 OK ( 2.08 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/TMC/regtest_ana_post_proc (450 of 538) done in 15.65 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-ace-gs h2o-admm-ace-gpw.inp:E_total -16.99625144 OK ( 1.07 sec) h2o-admm-ace-gpw.inp:M072 0.00423932453 OK h2o-admm-ace-gpw-broyden.inp:E_total -17.07694391 OK ( 1.02 sec) h2o-admm-ace-gpw-broyden.inp:M072 0.00423202737 OK h2o-admm-ace-gpw-kerker.inp:E_total -17.08093257 OK ( 1.03 sec) h2o-admm-ace-gpw-kerker.inp:M072 0.00421907792 OK h2o-exact-ace-gpaw.inp:E_total -76.29952974 OK ( 1.45 sec) h2o-exact-ace-gpaw.inp:M072 0.000144497194 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hybrid-ace-gs (451 of 538) done in 4.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 3.82 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 3.38 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 2.11 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rs-dhft (452 of 538) done in 9.31 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.24 sec) H-0.inp -0.3192583848 OK ( 0.09 sec) H2-0.inp -0.9932808812 OK ( 0.15 sec) H2.inp -0.03730516777 OK ( 0.14 sec) H2O-MNDO.inp -12.91304835 OK ( 0.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SE/regtest-3-1 (453 of 538) done in 1.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-skala H2_SKALA_ENERGY.inp -0.97936607 OK ( 2.09 sec) H2_SKALA_ENERGY_CHUNKED.inp -0.97936607 OK ( 1.89 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-skala (454 of 538) done in 3.98 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-api-debug H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp - OK ( 1.35 sec) NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp - OK ( 8.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gauxc-api-debug (455 of 538) done in 9.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 4.89 sec) CH_pbe_mp2.inp -7.566477297 OK ( 5.95 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-grad-numer (456 of 538) done in 10.84 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 0.44 sec) H2O-6-1stage.inp -17.14603642 OK ( 0.31 sec) cplx_kp.inp -41.89708036 OK ( 0.25 sec) cplx_kp_1stage.inp -41.89708036 OK ( 0.35 sec) cplx_kp_block2.inp -41.89708036 OK ( 0.28 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-elpa (457 of 538) done in 1.64 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spgr copper.inp 225 OK ( 0.55 sec) quartz.inp 154 OK ( 1.24 sec) silicon-canonical-cell-opt.inp 227 OK ( 0.54 sec) silicon-oriented-cell-opt.inp:M093 227 OK ( 0.50 sec) silicon-oriented-cell-opt.inp:Cell_vector_a_y 3.868 OK silicon-oriented-cell-opt.inp:Cell_angle_alpha 60 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spgr (458 of 538) done in 2.82 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 0.53 sec) H2O-cneo-all.inp -75.79965996 OK ( 0.55 sec) H2O-cneo-gth.inp -17.07942645 OK ( 0.52 sec) Mu2S-cneo.inp -11.07849418 OK ( 0.68 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cneo (459 of 538) done in 2.27 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 2.23 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 3.71 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-3 (460 of 538) done in 5.94 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 1.93 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.29 sec) no-gapw-nics.inp 16507.1 OK ( 0.82 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-3 (461 of 538) done in 4.04 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 6.34 sec) triclinic.inp 0.00280687395 OK ( 0.77 sec) stress_tensor.inp:M011 6.76148038 OK ( 0.82 sec) stress_tensor.inp:M031 620057.4644 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-ace (462 of 538) done in 7.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-negf-1 H28.inp - OK ( 8.47 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-negf-1 (463 of 538) done in 8.47 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-libxc argon-rvv10-gapw-accurate.inp:E_total -84.67568028 OK ( 5.55 sec) argon-rvv10-gapw-accurate.inp:M031 19224.42345 OK argon-vdW-DF-optB88-gapw-accurate.inp:E_total -84.82360407 OK ( 2.44 sec) argon-vdW-DF-optB88-gapw-accurate.inp:M031 18130.03714 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-acc-1-libxc (464 of 538) done in 7.99 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 4.58 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 3.91 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sos-mp2-lr (465 of 538) done in 8.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 3.43 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 3.55 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 3.39 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/FE/regtest-1 (466 of 538) done in 10.37 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 5.16 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 7.47 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-4 (467 of 538) done in 12.63 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-scalapack-generalized real_kp.inp -46.84353976 OK ( 2.65 sec) complex_kp.inp -41.89708036 OK ( 0.23 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-scalapack-generalized (468 of 538) done in 2.88 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 7.16 sec) CH2O_s1.inp 0.00464871385 OK ( 3.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda (469 of 538) done in 11.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.38 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.32 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.10 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 1.12 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-1 (470 of 538) done in 4.93 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.63 sec) tb_d3.inp -5.762887726 OK ( 0.49 sec) tb_d3bj.inp -5.76508212 OK ( 0.45 sec) tb_d2.inp -5.851630529 OK ( 0.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-vdw (471 of 538) done in 2.03 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.54 sec) ch2o_t02.inp 0.7122767748 OK ( 0.40 sec) ch2o_t03.inp 0.7555342178 OK ( 0.53 sec) ch2o_t04.inp 0.7187561347 OK ( 0.63 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-debug (472 of 538) done in 2.09 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 3.30 sec) CH3_GPW.inp -7.299545357 OK ( 9.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-3 (473 of 538) done in 12.61 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 4.16 sec) Li.inp -7.442887464 OK ( 5.16 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mp2-1 (474 of 538) done in 9.32 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sasccs H2_sasccs.inp -1.114289779 OK ( 8.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sasccs (475 of 538) done in 8.45 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 1.14 sec) CH3.inp -7.292329551 OK ( 1.81 sec) CH3_svd.inp -7.292329551 OK ( 2.03 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-ri-laplace-mp2-cubic (476 of 538) done in 4.98 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-linearscaling test-shrt.inp - OK ( 0.65 sec) w3-filter.inp -51.14051793 OK ( 0.53 sec) w3-filter-2.inp -78.3055508 OK ( 0.20 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-linearscaling (477 of 538) done in 1.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/optimize_input/regtest-1 argon-ref.inp - OK ( 0.36 sec) driver.inp 107.2347064 OK ( 0.63 sec) driver-restart.inp 107.6965059 OK ( 1.24 sec) driver-stride.inp 107.2343389 OK ( 0.51 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/optimize_input/regtest-1 (478 of 538) done in 2.74 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-3 h2_gpw_nostore_group2.inp:E_total -1.12622646 OK ( 2.86 sec) h2_gpw_nostore_group2.inp:M092 4.08481738 OK h2_gpw_ht_group2.inp:E_total -1.12622646 OK ( 2.44 sec) h2_gpw_ht_group2.inp:M092 4.08599253 OK h2_gpw_ht_nostore_group2.inp:E_total -1.12622646 OK ( 3.58 sec) h2_gpw_ht_nostore_group2.inp:M092 4.08599253 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-3 (479 of 538) done in 8.88 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.28 sec) LJ10_minhop_2.inp -0.028422068 OK ( 0.22 sec) LJ10_mincrawl_1.inp -0.028421682 OK ( 0.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/SWARM/regtest-glbopt-1 (480 of 538) done in 0.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 253251.9341 OK ( 2.52 sec) CH3_br89_mp2_numer.inp -21961.59977 OK ( 3.09 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-numer-laplace (481 of 538) done in 5.61 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force-4 h2o_v01.inp:Vib_freq 402.0014086 OK ( 13.34 sec) h2o_v01.inp:Vib_frc_const 0.006556201091 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-stda-force-4 (482 of 538) done in 13.34 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 252902.3568 OK ( 1.41 sec) CH3_br89_mp2_an.inp -21752.62931 OK ( 2.02 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-laplace (483 of 538) done in 3.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254561.1302 OK ( 1.31 sec) CH3_tpss_mp2_an.inp -25858.76675 OK ( 2.26 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-meta (484 of 538) done in 3.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-nonscc-spglib si_kp1_kpsym.inp:E_total -10.06358203 OK ( 0.23 sec) si_kp1_kpsym.inp:N_special_kpoints 4 OK si_kp1_kpsym_atomdisp.inp:E_total -10.06358201 OK ( 0.11 sec) si_kp1_kpsym_atomdisp.inp:N_special_kpoints 12 OK si_kp1_spglib_backend.inp:E_total -10.06358203 OK ( 0.18 sec) si_kp1_spglib_backend.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-nonscc-spglib (485 of 538) done in 0.52 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.576181 OK ( 1.03 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 1.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress (486 of 538) done in 2.56 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-negf-2 H28_k.inp - OK ( 5.72 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-negf-2 (487 of 538) done in 5.72 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 2.50 sec) he2_bug_disp.inp 144.732 OK ( 0.66 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-nmr-2 (488 of 538) done in 3.17 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534624 OK ( 5.52 sec) H2O_B2PLYP.inp -76.29487275 OK ( 1.97 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-1 (489 of 538) done in 7.48 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as h2o.inp -17.12434837 OK ( 1.48 sec) be.inp -14.49107601 OK ( 6.00 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as (490 of 538) done in 7.48 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-field efield.inp - OK ( 0.24 sec) dfield.inp - OK ( 0.14 sec) efield_md.inp 0.003747604587 OK ( 1.04 sec) periodic_efield_phase.inp:M_INIT_ENERGY -0.1133333333 OK ( 0.06 sec) periodic_efield_phase.inp:FIST_periodic_dipole_x 3 OK periodic_efield_phase.inp:FIST_periodic_dipole_derivative_x 0.0002 OK periodic_efield_phase.inp:FIST_atom_1_force_x -0.101111111 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-field (491 of 538) done in 1.48 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gcscf Li_gcscf.inp -44.03600835 OK ( 4.47 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gcscf (492 of 538) done in 4.47 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254573.7549 OK ( 1.71 sec) CH3_tpss_mp2_numer.inp -20316.76237 OK ( 2.88 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-numer-meta (493 of 538) done in 4.59 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 9.53 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-almo-eda (494 of 538) done in 9.53 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-nequip water-bulk.inp:M011 -550.6350616 OK ( 6.61 sec) water-bulk.inp:M031 34101.53575 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-nequip (495 of 538) done in 6.61 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 2.57 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 2.18 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-2 (496 of 538) done in 4.74 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.565 OK ( 1.85 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 2.33 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-double-hybrid-stress-numer (497 of 538) done in 4.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-spglib c_k290_space_group_ops.inp:E_total -46.61932716 OK ( 2.16 sec) c_k290_space_group_ops.inp:N_special_kpoints 10 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-kp-spglib (498 of 538) done in 2.16 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-spgr zro.inp 14 OK ( 0.15 sec) zro_print_atoms.inp - OK ( 0.13 sec) cell_opt_keep_volume_spacegroup.inp -16.13107775 OK ( 1.67 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-spgr (499 of 538) done in 1.95 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-spglib c_kp1_kpsym.inp:E_total -13.76936385 OK ( 0.35 sec) c_kp1_kpsym.inp:N_special_kpoints 4 OK c_kp1_spglib_backend.inp:E_total -13.76936385 OK ( 0.34 sec) c_kp1_spglib_backend.inp:N_special_kpoints 4 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/DFTB/regtest-scc-spglib (500 of 538) done in 0.69 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-gxac h2_pade_ft.inp 6.9239515 OK ( 6.80 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-rtbse-gxac (501 of 538) done in 6.80 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 0.86 sec) HeH-cdft-1.inp 0.1552195047 OK ( 0.76 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-cdft-hirshfeld-3 (502 of 538) done in 1.62 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 0.63 sec) hp-dft_0eV.inp:M126 - OK hp-dft_1eV.inp:M011 -238.230526 OK ( 1.14 sec) hp-dft_1eV.inp:M126 - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/HP-DFT (503 of 538) done in 1.77 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 0.28 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.22 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-elpa-2 (504 of 538) done in 0.50 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 5.97 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sccs-2 (505 of 538) done in 5.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 0.54 sec) o2.inp -147.6247602 OK ( 1.22 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-hf-3c (506 of 538) done in 1.76 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 1.00 sec) Ne_ecp_rks_filename.inp - OK ( 0.49 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-trexio-2 (507 of 538) done in 1.49 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 0.20 sec) h2o_2.inp -16.41572765 OK ( 0.19 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-eht-guess (508 of 538) done in 0.38 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.72 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.59 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/NEB/regtest-3 (509 of 538) done in 1.31 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-libxc He_4.inp -1.344281337 OK ( 0.08 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.15 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/ATOM/regtest-libxc (510 of 538) done in 0.23 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 6.57 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-monovalent (511 of 538) done in 6.57 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.70 sec) test_gal21.inp -2.729695005 OK ( 4.02 sec) test_npt_ia.inp 3.35 OK ( 0.41 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-16 (512 of 538) done in 6.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-plumed2 water.inp -0.0002587153024 OK ( 0.12 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-plumed2 (513 of 538) done in 0.12 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 0.78 sec) test_wisdom_import.inp -1.088792074 OK ( 0.36 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fftw-wisdom (514 of 538) done in 1.14 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.24 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-wfn-restart (515 of 538) done in 0.24 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 1.79 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-sto (516 of 538) done in 1.79 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 1.97 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gw-ic-model (517 of 538) done in 1.97 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fde fde_He_stub.inp -3.785841049 OK ( 0.45 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fde (518 of 538) done in 0.45 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-new-pulay-mixing H2_new_Pulay_mixing.inp -1.113652479 OK ( 2.30 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-new-pulay-mixing (519 of 538) done in 2.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 2.51 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.92 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/FE/regtest-3 (520 of 538) done in 4.43 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/xTB/regtest-tblite gauss_1.inp - OK ( 1.89 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/xTB/regtest-tblite (521 of 538) done in 1.89 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 0.83 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QMMM/QS/regtest-lrigpw (522 of 538) done in 0.83 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-mace mace_test.inp -1532.3633 OK ( 2.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-mace (523 of 538) done in 2.98 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-allegro water-bulk.inp:M011 -550.6345837 OK ( 4.39 sec) water-bulk.inp:M031 34072.09249 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/Fist/regtest-allegro (524 of 538) done in 4.39 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pcc H2plus_pcc_paep.inp -0.5709639051 OK ( 1.21 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-pcc (525 of 538) done in 1.21 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/TAMC/regtest dimer.inp -31.33601077 OK ( 2.77 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/TAMC/regtest (526 of 538) done in 2.77 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-qcschema h2o.inp -17.12434837 OK ( 1.52 sec) be.inp -14.49107601 OK ( 6.01 sec) be-manual.inp:E_total -14.49107601 OK ( 2.66 sec) be-manual.inp:M092 13.37085977 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-as-qcschema (527 of 538) done in 10.19 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mom-3 h2o_pbe_gs1.inp 2.260417676 OK ( 0.36 sec) h2o_pbe_gs2.inp 2.260417676 OK ( 0.32 sec) h2o_pbe_mom_s1.inp 0.5500202772 OK ( 0.31 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mom-3 (528 of 538) done in 1.00 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/FARMING/regtest-2 farming-1.inp - OK ( 1.98 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/FARMING/regtest-2 (529 of 538) done in 1.98 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 2.25 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/FE/regtest-2 (530 of 538) done in 2.25 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Energy 0.4909475 OK ( 2.30 sec) CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Osc_Strength 0.15958992 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-static (531 of 538) done in 2.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spectral-localizer-3d neon-gapw.inp:LOCALIZER_Z2 - OK ( 1.17 sec) neon-gapw.inp:LOCALIZER_GAP 0.2874708097 OK torus-gpw.inp:LOCALIZER_Z2 - OK ( 1.26 sec) torus-gpw.inp:LOCALIZER_GAP 0.3770600443 OK torus-flattened.inp:LOCALIZER_Z2 - OK ( 1.29 sec) torus-flattened.inp:LOCALIZER_GAP 0.3132238343 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spectral-localizer-3d (532 of 538) done in 3.72 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fftw H2-big-1.inp -27.80842206 OK ( 0.56 sec) H2O-fft-plan6.inp -17.92293704 OK ( 5.34 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-fftw (533 of 538) done in 5.90 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-topology helium.inp - OK ( 0.58 sec) helium-chern.inp - OK ( 0.44 sec) neon-soc.inp - OK ( 1.21 sec) helium-nnkp.inp 3.141592654 OK ( 0.31 sec) neon-tqc.inp:TQC_PARITY_INDEX - OK ( 0.92 sec) neon-tqc.inp:TQC_ATOMIC_SIGNATURE - OK neon-tqc.inp:TQC_INVERSION_Z4 - OK neon-tqc-plane.inp:TQC_PARITY_INDEX - OK ( 0.90 sec) neon-tqc-plane.inp:TQC_ATOMIC_SIGNATURE - OK stanene-tqc.inp 1 OK ( 5.87 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-topology (534 of 538) done in 10.24 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-quadratic-pseudospectrum h2-all-electron.inp:QUADRATIC_GAP 0.3451165997 OK ( 1.17 sec) h2-all-electron.inp:QUADRATIC_ENERGY_RESIDUAL 0.3033399298 OK neon-soc.inp 0.4007339819 OK ( 0.79 sec) periodic-helium.inp:QUADRATIC_GAP 0.3919949261 OK ( 2.23 sec) periodic-helium.inp:QUADRATIC_ENERGY_RESIDUAL 0.3358899465 OK periodic-soc.inp 0.4067344024 OK ( 0.68 sec) translation-gapw.inp:QUADRATIC_GAP 0.4763639778 OK ( 0.91 sec) translation-gapw.inp:QUADRATIC_TRANSLATION_LEAKAGE 0.3370114163 OK torus-translation-gapw.inp 0.272131175 OK ( 2.29 sec) torus-translation-gapw-supercell.inp 0.272131175 OK ( 4.88 sec) torus-translation-lattice.inp:QUADRATIC_GAP 0.4194071278 OK ( 3.36 sec) torus-translation-lattice.inp:QUADRATIC_TRANSLATION_IMAG 0.8660254038 OK torus-translation-lattice.inp:QUADRATIC_TRANSLATION_LEAKAGE - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-quadratic-pseudospectrum (535 of 538) done in 16.30 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gamma-frozen-density gpw-tpss.inp -22.29205082 OK ( 4.20 sec) gapw-tpss.inp -22.31457431 OK ( 4.97 sec) gapwxc-tpss.inp -22.28724847 OK ( 8.16 sec) <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-gamma-frozen-density (536 of 538) done in 17.33 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spectral-localizer h2-gpw.inp:LOCALIZER_CHERN - OK ( 0.96 sec) h2-gpw.inp:LOCALIZER_GAP 0.004328876295 OK h2-all-electron.inp:LOCALIZER_CHERN - OK ( 0.94 sec) h2-all-electron.inp:LOCALIZER_GAP 0.003061860328 OK h2-unresolved.inp - OK ( 0.82 sec) bismuth-soc.inp:LOCALIZER_Z2 - OK ( 2.50 sec) bismuth-soc.inp:LOCALIZER_GAP 0.06811012999 OK periodic-yz-gapw.inp:LOCALIZER_Z2 - OK ( 0.91 sec) periodic-yz-gapw.inp:LOCALIZER_GAP 0.06652840506 OK torus-kpoints.inp:LOCALIZER_Z2 - OK ( 0.63 sec) torus-kpoints.inp:LOCALIZER_GAP 0.3809372632 OK torus-reduced.inp:LOCALIZER_Z2 - OK ( 0.63 sec) torus-reduced.inp:LOCALIZER_GAP 0.3809372632 OK stanene-soc.inp:LOCALIZER_Z2 - OK ( 9.83 sec) stanene-soc.inp:LOCALIZER_GAP 0.0009664153206 OK stanene-flattened.inp:LOCALIZER_Z2 - OK ( 0.86 sec) stanene-flattened.inp:LOCALIZER_GAP 0.5946481853 OK h2-flattened-gpw.inp:LOCALIZER_CHERN - OK ( 0.79 sec) h2-flattened-gpw.inp:LOCALIZER_GAP 0.8334471662 OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-spectral-localizer (537 of 538) done in 18.88 sec >>> /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mtlr H2plus_reference-wfn.inp - OK ( 2.79 sec) H2plus_mtlr-tensorial.inp:MTLR_U_MINUS_J 4.71024302 OK ( 19.84 sec) H2plus_mtlr-tensorial.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-tensorial-restart.inp:MTLR_U_MINUS_J 4.71024316 OK ( 14.65 sec) H2plus_mtlr-tensorial-restart.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-tensorial-restart.inp:WFN_RESTART_READ - OK H2plus_mtlr-lowdin.inp 4.00927987 OK ( 16.42 sec) H2plus_mtlr-lowdin-reference.inp:MTLR_U_MINUS_J 4.00926114 OK ( 16.38 sec) H2plus_mtlr-lowdin-reference.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-lowdin-reference-reversed.inp:MTLR_U_MINUS_J 4.00926114 OK ( 15.13 sec) H2plus_mtlr-lowdin-reference-reversed.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-lowdin-restart.inp:MTLR_U_MINUS_J 4.00926118 OK ( 9.09 sec) H2plus_mtlr-lowdin-restart.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-lowdin-restart.inp:WFN_RESTART_READ - OK H2O_mtlr-lowdin-atomic.inp 1.49390241 OK ( 5.25 sec) H2O_mtlr-lowdin-reference.inp:MTLR_U_MINUS_J 1.49580061 OK ( 3.73 sec) H2O_mtlr-lowdin-reference.inp:MTLR_REFERENCE_MOS - OK <<< /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-mtlr (538 of 538) done in 103.28 sec ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /mnt/regtesting/TEST-2026-10-07_00-59-28/QS/regtest-tddfpt-force-libxc/h2o_lsd_mgga_lapl_analytic.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-08, 'ref': -16.5463704887304} Difference too large: 1.79e-08 > 1e-08, value: -16.54637019260469. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=50.96, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=13.87, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=11.02, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=8.25, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.31, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=4.12, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 1 Number of CORRECT tests 6432 Total number of tests 6433 Summary: correct: 6432 / 6433; wrong: 1; 9min Status: FAILED *************************** Testing ended ****************************** time="2026-10-07T03:08:01+02:00" level=warning msg="Failed to add pause process to systemd sandbox cgroup: dbus: couldn't determine address of session bus" section_end:1791335281:step_script section_start:1791335281:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791335283:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ TEST CP2K EIGER ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 18.10.0 (ac71f4d8) on f7t-runner hY7owqPdK, system ID: s_74699fm6qt6b section_start:1791334356:prepare_executor Preparing the "custom" executor Getting an allocation for this job on eiger. This may take some time... Submitting job to eiger with nodehour accounting on "g90". All SBATCH options are: ['#SBATCH --constraint=mc', '#SBATCH --cpus-per-task=4', '#SBATCH --nodes=1', '#SBATCH --ntasks=8', '#SBATCH --time=15', '#SBATCH -vv', '#SBATCH --account=g90'] Submitted job successfully to SLURM queue. Waiting for job to start. jobid=8187228 directory=/ritom/scratch/cscs/mkrack/gitlab-runner/firecrest/16985084706 Job is not pending anymore. Allocated node(s): nid001701 It took 18 seconds to allocate a job. Using Custom executor with driver Firecrest runner - Mode: baremetal v0.4.0... section_end:1791334376:prepare_executor section_start:1791334376:prepare_script Preparing environment Running on nid001701... section_end:1791334378:prepare_script section_start:1791334378:get_sources Getting source from Git repository Gitaly correlation ID: a468ec88dc930d25-ZRH Fetching changes with git depth set to 20... Initialized empty Git repository in /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/.git/ Created fresh repository. Checking out 62fc84e5 as detached HEAD (ref is master)... Skipping Git submodules setup section_end:1791334454:get_sources section_start:1791334454:step_script Executing "step_script" stage of the job script WARNING: Starting with version 17.0 the 'build_script' stage will be replaced with 'step_script': https://gitlab.com/groups/gitlab-org/-/epics/6112 >>>> /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/script_c7e06845-623b-48a9-a3ba-e65e3859040f $ podman run --env HDF5_DO_MPI_FILE_SYNC --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp Trying to pull docker.io/mkrack/cp2k_eiger:spack_psmp... Getting image source signatures Copying blob sha256:fa644e4bf14e916a6a4ae24dd6330abdc318715521164e7931528cabb622b3b6 Copying blob sha256:06ad70e463aa4a17833d00d6d5d346c895ebb66fee637eefd67024dc6cdc2f1c Copying blob sha256:4e07a0f12b2c009f98326fa391e869bd52fc63728c482400af6cb752bc16744b Copying blob sha256:193e9b51341fe7f5af7ac75e03bbc98f08b5124bab37db8d7f18a2e5852afca1 Copying blob sha256:dde8ab12a195ce2ced06b305087596594149a9948637a7259388c83289fe1d99 Copying blob sha256:addfcc58acd2aabf31dfb515859adc8a725ba555677f0205ae6bec8727872aa0 Copying blob sha256:e83575097c1728f04246c288303a555e9314c1bac02d47e9469258e437733cc8 Copying blob sha256:c0c10bacd0f67796282ad9474a0411e461773732d0420c0fd793ef8556b86b42 Copying blob sha256:6715bd4698b4b6f07553ff03c200bd34ccc119cfaa76e0434a0419dc65290e6c Copying blob sha256:0fe9c36fe27b0480b402d8ff8f1a508021bf9447f65d7a352f6ea98161d41e6a Copying blob sha256:89ce9234be3e67538928db02634ffc188b9fb37b6ab2cbe8ed1ec4ce1482bf16 Copying config sha256:1b37197e395c0a57d697d32089f479a5c70a892db96ee81809c2e00e753eefcf Writing manifest to image destination DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 75 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 8 DBCSR| OMP: Current number of threads 4 DBCSR| OMP: Max number of threads 4 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-10-07 00:54:49.214 ***** ** *** *** ** PROGRAM STARTED ON 8269e61c9258 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 3 **** ** ******* ** PROGRAM STARTED IN /mnt CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft CP2K| gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace dee CP2K| epmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mc CP2K| ctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc h CP2K| hdf5 trexio libfci libsmeagol greenx openpmd CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-10-07 00:41:59 CP2K| Program compiled on CP2K| Program compiled with GCC version 15.2.0 CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/install/share/cp2k/data CP2K| Input file name /opt/cp2k/benchmarks/CI/H2O-32_md.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-32_md GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 8 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 4 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 256M GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 527259044 527259044 527259044 527259044 MEMORY| MemFree 503692428 503692428 503692428 503692428 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 10600476 10600476 10600476 10600476 MEMORY| Slab 3656084 3656084 3656084 3656084 MEMORY| SReclaimable 568032 568032 568032 568032 MEMORY| MemLikelyFree 514860936 514860936 514860936 514860936 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 96 - Shell sets: 192 - Shells: 576 - Primitive Cartesian functions: 672 - Cartesian basis functions: 1344 - Spherical basis functions: 1280 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 3 No outer loop optimization step_size 5.00E-01 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 4 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-32_md-pos-1.xyz MD_PAR| Velocities 1 H2O-32_md-vel-1.xyz MD_PAR| Energies 1 H2O-32_md-1.ener MD_PAR| Dump 20 H2O-32_md-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.04570193462E+07 6.43469341494E+07 6.82377067373E+07 ROT| x -0.588050609452 0.712427121497 0.382941349660 ROT| y -0.316321633167 -0.638315596138 0.701779042233 ROT| z 0.744403858879 0.291548960354 0.600717985916 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 -0.0000000000 Extrapolation method: initial_guess Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.8 0.03273399 -530.0025933415 -5.30E+02 - OT LS 0.15E+00 0.3 -540.2111491045 2 OT CG 0.15E+00 0.7 0.02560405 -542.5804144064 -1.26E+01 - OT LS 0.99E-01 0.3 -546.6223811221 3 OT CG 0.99E-01 0.7 0.01643475 -548.0664351833 -5.49E+00 - OT LS 0.98E-01 0.3 -550.2094383323 4 OT CG 0.98E-01 0.7 0.00911085 -550.2110258108 -2.14E+00 - OT LS 0.91E-01 0.3 -550.8022071596 5 OT CG 0.91E-01 0.7 0.00586232 -550.8079900225 -5.97E-01 - OT LS 0.11E+00 0.3 -551.1066238335 6 OT CG 0.11E+00 0.7 0.00428677 -551.1123788250 -3.04E-01 - OT LS 0.12E+00 0.3 -551.2780966806 7 OT CG 0.12E+00 0.7 0.00314987 -551.2779712316 -1.66E-01 - OT LS 0.13E+00 0.3 -551.3801593256 8 OT CG 0.13E+00 0.7 0.00220536 -551.3810267159 -1.03E-01 - OT LS 0.13E+00 0.3 -551.4336067498 9 OT CG 0.13E+00 0.7 0.00157781 -551.4336345908 -5.26E-02 - OT LS 0.13E+00 0.3 -551.4609076045 10 OT CG 0.13E+00 0.7 0.00123026 -551.4609089552 -2.73E-02 - OT LS 0.12E+00 0.3 -551.4757702551 11 OT CG 0.12E+00 0.7 0.00088003 -551.4759368493 -1.50E-02 - OT LS 0.12E+00 0.3 -551.4835121600 12 OT CG 0.12E+00 0.7 0.00063415 -551.4835139239 -7.58E-03 - OT LS 0.11E+00 0.3 -551.4870803561 13 OT CG 0.11E+00 0.7 0.00045459 -551.4871120660 -3.60E-03 - OT LS 0.12E+00 0.3 -551.4891564557 14 OT CG 0.12E+00 0.7 0.00034181 -551.4891800765 -2.07E-03 - OT LS 0.13E+00 0.3 -551.4904048301 15 OT CG 0.13E+00 0.7 0.00028291 -551.4904074193 -1.23E-03 - OT LS 0.13E+00 0.3 -551.4912518846 16 OT CG 0.13E+00 0.7 0.00023059 -551.4912519208 -8.45E-04 - OT LS 0.14E+00 0.3 -551.4918621422 17 OT CG 0.14E+00 0.7 0.00019332 -551.4918666325 -6.15E-04 - OT LS 0.15E+00 0.3 -551.4923198385 18 OT CG 0.15E+00 0.7 0.00016539 -551.4923209529 -4.54E-04 - OT LS 0.16E+00 0.3 -551.4926771687 19 OT CG 0.16E+00 0.7 0.00014910 -551.4926790685 -3.58E-04 - OT LS 0.15E+00 0.3 -551.4929420268 20 OT CG 0.15E+00 0.7 0.00013686 -551.4929446770 -2.66E-04 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000218796972 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 417.08180203551956 Hartree energy: 587.02264143161869 Exchange-correlation energy: -136.48843043645795 Total energy: -551.49294467695472 outer SCF iter = 1 RMS gradient = 0.14E-03 energy = -551.4929446770 ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.7 0.00018577 -551.4931430023 -1.98E-04 - OT LS 0.19E+00 0.3 -551.4935010126 2 OT CG 0.19E+00 0.7 0.00009056 -551.4936852838 -5.42E-04 - OT LS 0.12E+00 0.3 -551.4937298625 3 OT CG 0.12E+00 0.7 0.00003719 -551.4937631957 -7.79E-05 - OT LS 0.11E+00 0.3 -551.4937758355 4 OT CG 0.11E+00 0.7 0.00001563 -551.4937758540 -1.27E-05 - OT LS 0.13E+00 0.3 -551.4937784712 5 OT CG 0.13E+00 0.7 0.00000636 -551.4937785493 -2.70E-06 - OT LS 0.12E+00 0.3 -551.4937789531 6 OT CG 0.12E+00 0.7 0.00000309 -551.4937789569 -4.08E-07 - OT LS 0.12E+00 0.3 -551.4937790507 7 OT CG 0.12E+00 0.7 0.00000138 -551.4937790507 -9.39E-08 - OT LS 0.12E+00 0.3 -551.4937790700 8 OT CG 0.12E+00 0.7 0.00000055 -551.4937790700 -1.92E-08 - OT LS 0.12E+00 0.3 -551.4937790730 9 OT CG 0.12E+00 0.7 0.00000024 -551.4937790730 -3.07E-09 - OT LS 0.13E+00 0.3 -551.4937790736 10 OT CG 0.13E+00 0.7 0.00000010 -551.4937790736 -6.16E-10 - OT LS 0.12E+00 0.3 -551.4937790738 11 OT CG 0.12E+00 0.7 0.00000004 -551.4937790738 -1.07E-10 *** SCF run converged in 11 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000218796972 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 417.08326697337748 Hartree energy: 587.02140382437528 Exchange-correlation energy: -136.48949216387098 Total energy: -551.49377907375322 outer SCF iter = 2 RMS gradient = 0.43E-07 energy = -551.4937790738 outer SCF loop converged in 2 iterations or 60 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.493779073772430 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.551493779074E+03 MD_INI| Kinetic energy [hartree] 0.135381355926E+00 MD_INI| Temperature [K] 300.000000 MD_INI| Cell volume [bohr^3] 6.454693259067E+03 MD_INI| Cell volume [ang^3] 9.564868456940E+02 MD_INI| Cell lengths [bohr] 1.86190936E+01 1.86190936E+01 1.86190936E+01 MD_INI| Cell lengths [ang] 9.85280000E+00 9.85280000E+00 9.85280000E+00 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 ------------------------- MD STEP: 1 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00039728 -551.4870131604 -5.51E+02 - OT LS 0.14E+00 0.3 -551.4884996352 2 OT CG 0.14E+00 0.7 0.00023981 -551.4888506414 -1.84E-03 - OT LS 0.10E+00 0.3 -551.4892673975 3 OT CG 0.10E+00 0.7 0.00006230 -551.4893366804 -4.86E-04 - OT LS 0.13E+00 0.3 -551.4893760745 4 OT CG 0.13E+00 0.7 0.00002194 -551.4893777322 -4.11E-05 - OT LS 0.10E+00 0.3 -551.4893816016 5 OT CG 0.10E+00 0.7 0.00000878 -551.4893818376 -4.11E-06 - OT LS 0.11E+00 0.3 -551.4893825384 6 OT CG 0.11E+00 0.7 0.00000317 -551.4893825415 -7.04E-07 - OT LS 0.12E+00 0.3 -551.4893826394 7 OT CG 0.12E+00 0.7 0.00000124 -551.4893826399 -9.84E-08 - OT LS 0.12E+00 0.3 -551.4893826549 8 OT CG 0.12E+00 0.7 0.00000048 -551.4893826549 -1.50E-08 - OT LS 0.12E+00 0.3 -551.4893826571 9 OT CG 0.12E+00 0.7 0.00000020 -551.4893826571 -2.24E-09 - OT LS 0.12E+00 0.3 -551.4893826575 10 OT CG 0.12E+00 0.7 0.00000008 -551.4893826575 -3.74E-10 *** SCF run converged in 10 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000231749818 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 417.14028211959749 Hartree energy: 586.98445698381249 Exchange-correlation energy: -136.50516418277778 Total energy: -551.48938265747438 outer SCF iter = 1 RMS gradient = 0.80E-07 energy = -551.4893826575 outer SCF loop converged in 1 iterations or 19 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.489382657540887 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.500000 MD| Conserved quantity [hartree] -0.551358221991E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 43.670690 43.670690 MD| Energy drift per atom [K] 0.578021851212E+00 0.000000000000E+00 MD| Potential energy [hartree] -0.551489382658E+03 -0.551489382658E+03 MD| Kinetic energy [hartree] 0.131160666587E+00 0.131160666587E+00 MD| Temperature [K] 290.647111 290.647111 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 594 ------------------------- MD STEP: 2 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00014052 -551.4873448708 -5.51E+02 - OT LS 0.13E+00 0.3 -551.4875230400 2 OT CG 0.13E+00 0.7 0.00007702 -551.4875524986 -2.08E-04 - OT LS 0.11E+00 0.3 -551.4876052844 3 OT CG 0.11E+00 0.7 0.00002046 -551.4876065587 -5.41E-05 - OT LS 0.13E+00 0.3 -551.4876108977 4 OT CG 0.13E+00 0.7 0.00000874 -551.4876109802 -4.42E-06 - OT LS 0.10E+00 0.3 -551.4876115514 5 OT CG 0.10E+00 0.7 0.00000299 -551.4876116048 -6.25E-07 - OT LS 0.11E+00 0.3 -551.4876116859 6 OT CG 0.11E+00 0.7 0.00000106 -551.4876116870 -8.22E-08 - OT LS 0.11E+00 0.3 -551.4876116975 7 OT CG 0.11E+00 0.7 0.00000041 -551.4876116975 -1.06E-08 - OT LS 0.12E+00 0.3 -551.4876116992 8 OT CG 0.12E+00 0.7 0.00000016 -551.4876116993 -1.73E-09 - OT LS 0.12E+00 0.3 -551.4876116995 9 OT CG 0.12E+00 0.7 0.00000006 -551.4876116995 -2.53E-10 *** SCF run converged in 9 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000231812486 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 416.90364568202284 Hartree energy: 587.15536019398360 Exchange-correlation energy: -136.43765999803099 Total energy: -551.48761169950444 outer SCF iter = 1 RMS gradient = 0.64E-07 energy = -551.4876116995 outer SCF loop converged in 1 iterations or 17 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.487611699540480 MD| *************************************************************************** MD| Step number 2 MD| Time [fs] 1.000000 MD| Conserved quantity [hartree] -0.551358088672E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 9.536535 26.603613 MD| Energy drift per atom [K] 0.101655044575E+01 0.508275222876E+00 MD| Potential energy [hartree] -0.551487611700E+03 -0.551488497179E+03 MD| Kinetic energy [hartree] 0.129523027538E+00 0.130341847063E+00 MD| Temperature [K] 287.018164 288.832638 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 594 ------------------------- MD STEP: 3 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00008217 -551.4902475181 -5.51E+02 - OT LS 0.13E+00 0.3 -551.4903081992 2 OT CG 0.13E+00 0.7 0.00004583 -551.4903178937 -7.04E-05 - OT LS 0.11E+00 0.3 -551.4903360352 3 OT CG 0.11E+00 0.6 0.00001243 -551.4903365817 -1.87E-05 - OT LS 0.13E+00 0.3 -551.4903381400 4 OT CG 0.13E+00 0.7 0.00000515 -551.4903381678 -1.59E-06 - OT LS 0.10E+00 0.3 -551.4903383699 5 OT CG 0.10E+00 0.7 0.00000176 -551.4903383841 -2.16E-07 - OT LS 0.11E+00 0.3 -551.4903384128 6 OT CG 0.11E+00 0.7 0.00000064 -551.4903384133 -2.91E-08 - OT LS 0.11E+00 0.3 -551.4903384170 7 OT CG 0.11E+00 0.7 0.00000025 -551.4903384170 -3.75E-09 - OT LS 0.12E+00 0.3 -551.4903384176 8 OT CG 0.12E+00 0.7 0.00000010 -551.4903384176 -6.12E-10 *** SCF run converged in 8 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000210782275 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 416.39247757378064 Hartree energy: 587.51896115081149 Exchange-correlation energy: -136.29281935443379 Total energy: -551.49033841762389 outer SCF iter = 1 RMS gradient = 0.96E-07 energy = -551.4903384176 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.490338417714156 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 1.500000 MD| Conserved quantity [hartree] -0.551358135508E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 8.661655 20.622960 MD| Energy drift per atom [K] 0.862491881100E+00 0.626347442284E+00 MD| Potential energy [hartree] -0.551490338418E+03 -0.551489110925E+03 MD| Kinetic energy [hartree] 0.132202909709E+00 0.130962201278E+00 MD| Temperature [K] 292.956683 290.207319 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 594 ------------------------- MD STEP: 4 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00005437 -551.4966622221 -5.51E+02 - OT LS 0.13E+00 0.3 -551.4966885857 2 OT CG 0.13E+00 0.6 0.00003088 -551.4966925341 -3.03E-05 - OT LS 0.11E+00 0.3 -551.4967007468 3 OT CG 0.11E+00 0.7 0.00000846 -551.4967009621 -8.43E-06 - OT LS 0.12E+00 0.3 -551.4967016807 4 OT CG 0.12E+00 0.7 0.00000343 -551.4967016943 -7.32E-07 - OT LS 0.99E-01 0.3 -551.4967017827 5 OT CG 0.99E-01 0.6 0.00000121 -551.4967017893 -9.50E-08 - OT LS 0.11E+00 0.3 -551.4967018027 6 OT CG 0.11E+00 0.7 0.00000044 -551.4967018030 -1.37E-08 - OT LS 0.11E+00 0.3 -551.4967018048 7 OT CG 0.11E+00 0.7 0.00000017 -551.4967018048 -1.79E-09 - OT LS 0.12E+00 0.3 -551.4967018051 8 OT CG 0.12E+00 0.7 0.00000007 -551.4967018051 -2.95E-10 *** SCF run converged in 8 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000170234201 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 415.66383948270186 Hartree energy: 588.03508176622086 Exchange-correlation energy: -136.08666486071101 Total energy: -551.49670180505120 outer SCF iter = 1 RMS gradient = 0.67E-07 energy = -551.4967018051 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.496701805095313 MD| *************************************************************************** MD| Step number 4 MD| Time [fs] 2.000000 MD| Conserved quantity [hartree] -0.551358364311E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 8.425522 17.573600 MD| Energy drift per atom [K] 0.109887154003E+00 0.497232370213E+00 MD| Potential energy [hartree] -0.551496701805E+03 -0.551491008645E+03 MD| Kinetic energy [hartree] 0.138337494512E+00 0.132806024586E+00 MD| Temperature [K] 306.550692 294.293162 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 594 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 32 x 32 141557760 0.0% 100.0% 0.0% flops 22 x 32 x 32 173015040 0.0% 100.0% 0.0% flops 32 x 32 x 32 2130706432 0.0% 100.0% 0.0% flops 120 x 32 x 32 3444572160 0.0% 100.0% 0.0% flops 138 x 32 x 32 3961257984 0.0% 100.0% 0.0% flops 169 x 32 x 32 4851105792 0.0% 100.0% 0.0% flops 120 x 32 x 320 5662310400 0.0% 100.0% 0.0% flops 9 x 9 x 32 6124584960 0.0% 100.0% 0.0% flops 138 x 32 x 320 6511656960 0.0% 100.0% 0.0% flops 22 x 9 x 32 7370440704 0.0% 100.0% 0.0% flops 9 x 22 x 32 7370440704 0.0% 100.0% 0.0% flops 169 x 32 x 320 7974420480 0.0% 100.0% 0.0% flops 22 x 22 x 32 9289826304 0.0% 100.0% 0.0% flops 32 x 32 x 320 13746831360 0.0% 100.0% 0.0% flops 9 x 32 x 9 19450036224 0.0% 100.0% 0.0% flops 22 x 32 x 9 23772266496 0.0% 100.0% 0.0% flops 9 x 32 x 22 23772266496 0.0% 100.0% 0.0% flops 22 x 32 x 22 29054992384 0.0% 100.0% 0.0% flops inhomo. stacks 16164716544 100.0% 0.0% 0.0% flops total 190.967005E+09 8.5% 91.5% 0.0% flops max/rank 24.002646E+09 8.4% 91.6% 0.0% matmuls inhomo. stacks 16320 100.0% 0.0% 0.0% matmuls total 11216752 0.1% 99.9% 0.0% number of processed stacks 310640 5.3% 94.7% 0.0% average stack size 1.0 38.1 0.0 marketing flops 221.408920E+09 ------------------------------------------------------------------------------- # multiplications 1749 max memory usage/rank 3.304571E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 69960 MPI messages size (bytes): total size 16.823550E+09 min size 0.000000E+00 max size 1.638400E+06 average size 240.473844E+03 MPI breakdown and total messages size (bytes): size <= 128 552 0 128 < size <= 8192 15352 125763584 8192 < size <= 32768 12192 199753728 32768 < size <= 131072 12368 1013186560 131072 < size <= 4194304 29496 15484846080 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:301 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 8 Suggested: 9 16 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 19 12. MP_Allreduce 8318 8. MP_Alltoall 5584 13965. MP_ISend 26266 90226. MP_IRecv 26278 89840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 11169545 27.72% 2 collocate ortho CPU 6874715 17.06% 0 collocate ortho CPU 6305614 15.65% 1 integrate ortho CPU 5868106 14.56% 2 integrate ortho CPU 3890011 9.65% 0 integrate ortho CPU 3176866 7.88% 3 collocate ortho CPU 1654686 4.11% 3 integrate ortho CPU 1096038 2.72% 4 collocate ortho CPU 129120 0.32% 4 integrate ortho CPU 128200 0.32% 5 integrate ortho CPU 4928 0.01% 0 collocate general CPU 480 0.00% 1 integrate general CPU 480 0.00% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 6 24 22333165 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 594 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4145 5136. MP_Allreduce 11908 682. MP_Sync 43 MP_Alltoall 1710 13079607. MP_SendRecv 3703 777680. MP_ISendRecv 2023 791158. MP_Wait 2023 MP_comm_split 39 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.023 70.479 70.480 qs_mol_dyn_low 1 2.0 0.004 0.004 70.301 70.314 qs_forces 5 3.8 0.001 0.001 70.254 70.255 qs_energies 5 4.8 0.001 0.001 67.518 67.518 scf_env_do_scf 5 5.8 0.000 0.001 65.774 65.774 scf_env_do_scf_inner_loop 126 6.5 0.004 0.007 62.091 62.091 rebuild_ks_matrix 131 8.4 0.001 0.001 39.313 39.340 qs_ks_build_kohn_sham_matrix 131 9.4 0.026 0.031 39.313 39.339 velocity_verlet 4 3.0 0.001 0.001 37.309 37.313 qs_ks_update_qs_env 132 7.5 0.002 0.002 37.053 37.076 fft_wrap_pw1pw2 1692 12.5 0.024 0.027 35.369 35.931 fft_wrap_pw1pw2_240 1086 14.0 2.408 3.379 34.066 34.852 fft3d_ps 1692 14.5 13.130 16.232 29.043 31.250 mp_alltoall_z22v 1692 16.5 10.771 26.169 10.771 26.169 qs_vxc_create 131 10.4 0.003 0.004 24.976 25.733 qs_rho_update_rho_low 131 7.6 0.001 0.001 24.070 24.072 calculate_rho_elec 131 8.6 0.175 0.184 24.069 24.071 xc_pw_derive 606 13.4 0.004 0.005 20.457 20.551 xc_vxc_pw_create 71 11.3 0.105 0.124 18.356 19.005 x_to_yz 879 16.2 3.746 4.771 9.955 15.930 xc_rho_set_and_dset_create 131 12.4 0.107 0.133 14.537 14.680 grid_collocate_task_list 131 9.6 11.978 12.635 11.978 12.635 density_rs2pw 131 9.6 0.005 0.006 11.424 12.235 yz_to_x 813 14.8 1.372 1.817 5.935 11.358 sum_up_and_integrate 71 10.3 0.003 0.005 10.171 10.515 integrate_v_rspace 71 11.3 0.013 0.015 10.154 10.498 xc_pw_divergence 71 12.3 0.001 0.002 9.793 9.838 xc_exc_calc 60 11.5 0.067 0.067 6.616 6.724 grid_integrate_task_list 71 12.3 6.010 6.351 6.010 6.351 dbcsr_multiply_generic 1749 12.2 0.065 0.069 4.995 5.273 qs_scf_new_mos 126 7.5 0.001 0.001 4.564 4.573 qs_scf_loop_do_ot 126 8.5 0.001 0.001 4.564 4.573 transfer_rs2pw 529 10.5 0.007 0.008 3.284 4.207 ot_scf_mini 126 9.5 0.002 0.002 4.185 4.200 potential_pw2rs 71 12.3 0.010 0.013 4.130 4.148 mp_sum_d 3673 11.7 1.215 4.092 1.215 4.092 transfer_rs2pw_240 136 11.5 1.098 1.272 2.825 3.752 init_scf_loop 6 6.7 0.000 0.000 3.677 3.678 mp_sendrecv_dv 3703 12.5 2.002 3.071 2.002 3.071 multiply_cannon 1749 13.2 0.106 0.108 2.238 2.408 qs_ks_update_qs_env_forces 5 4.8 0.000 0.000 2.350 2.353 pw_scatter_p 879 15.2 1.860 2.139 1.860 2.139 multiply_cannon_loop 1749 14.2 0.051 0.056 1.940 2.092 mp_waitall_1 71983 16.5 1.566 1.919 1.566 1.919 ot_mini 126 10.5 0.001 0.001 1.848 1.875 fft_wrap_pw1pw2_80 202 12.5 0.019 0.025 0.977 1.795 pw_gather_p 813 13.8 1.485 1.750 1.485 1.750 make_m2s 3498 13.2 0.032 0.034 1.526 1.590 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-07 00:56:00.277 ***** ** *** *** ** PROGRAM RAN ON 8269e61c9258 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 3 **** ** ******* ** PROGRAM STOPPED IN /mnt time="2026-10-07T02:56:00+02:00" level=warning msg="Failed to add pause process to systemd sandbox cgroup: dbus: couldn't determine address of session bus" $ podman run --env HDF5_DO_MPI_FILE_SYNC --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 75 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 8 DBCSR| OMP: Current number of threads 4 DBCSR| OMP: Max number of threads 4 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-10-07 00:56:01.346 ***** ** *** *** ** PROGRAM STARTED ON 6352aa98230d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 3 **** ** ******* ** PROGRAM STARTED IN /mnt CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft CP2K| gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace dee CP2K| epmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mc CP2K| ctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc h CP2K| hdf5 trexio libfci libsmeagol greenx openpmd CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-10-07 00:41:59 CP2K| Program compiled on CP2K| Program compiled with GCC version 15.2.0 CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/install/share/cp2k/data CP2K| Input file name /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-32_md GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 64 GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 8 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 4 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 256M GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 527259044 527259044 527259044 527259044 MEMORY| MemFree 504230152 504230152 504230152 504230152 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 10603116 10603112 10603116 10603114 MEMORY| Slab 3656316 3656316 3656316 3656316 MEMORY| SReclaimable 568508 568508 568508 568508 MEMORY| MemLikelyFree 515401776 515401772 515401776 515401774 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 96 - Shell sets: 192 - Shells: 576 - Primitive Cartesian functions: 672 - Cartesian basis functions: 1344 - Spherical basis functions: 1280 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 3 No outer loop optimization step_size 5.00E-01 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 4 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-32_md-pos-1.xyz MD_PAR| Velocities 1 H2O-32_md-vel-1.xyz MD_PAR| Energies 1 H2O-32_md-1.ener MD_PAR| Dump 20 H2O-32_md-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.04570193462E+07 6.43469341494E+07 6.82377067373E+07 ROT| x -0.588050609452 0.712427121497 0.382941349660 ROT| y -0.316321633167 -0.638315596138 0.701779042233 ROT| z 0.744403858879 0.291548960354 0.600717985916 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 96 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 285 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 -0.0000000000 Extrapolation method: initial_guess Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.7 0.03273399 -530.0025933415 -5.30E+02 - OT LS 0.15E+00 0.3 -540.2111491045 2 OT CG 0.15E+00 0.7 0.02560405 -542.5804144064 -1.26E+01 - OT LS 0.99E-01 0.3 -546.6223811221 3 OT CG 0.99E-01 0.7 0.01643475 -548.0664351833 -5.49E+00 - OT LS 0.98E-01 0.3 -550.2094383323 4 OT CG 0.98E-01 0.7 0.00911085 -550.2110258108 -2.14E+00 - OT LS 0.91E-01 0.3 -550.8022071596 5 OT CG 0.91E-01 0.7 0.00586232 -550.8079900225 -5.97E-01 - OT LS 0.11E+00 0.3 -551.1066238335 6 OT CG 0.11E+00 0.6 0.00428677 -551.1123788250 -3.04E-01 - OT LS 0.12E+00 0.3 -551.2780966806 7 OT CG 0.12E+00 0.6 0.00314987 -551.2779712316 -1.66E-01 - OT LS 0.13E+00 0.3 -551.3801593256 8 OT CG 0.13E+00 0.7 0.00220536 -551.3810267159 -1.03E-01 - OT LS 0.13E+00 0.3 -551.4336067498 9 OT CG 0.13E+00 0.7 0.00157781 -551.4336345908 -5.26E-02 - OT LS 0.13E+00 0.3 -551.4609076045 10 OT CG 0.13E+00 0.7 0.00123026 -551.4609089552 -2.73E-02 - OT LS 0.12E+00 0.3 -551.4757702551 11 OT CG 0.12E+00 0.7 0.00088003 -551.4759368493 -1.50E-02 - OT LS 0.12E+00 0.3 -551.4835121600 12 OT CG 0.12E+00 0.7 0.00063415 -551.4835139238 -7.58E-03 - OT LS 0.11E+00 0.3 -551.4870803561 13 OT CG 0.11E+00 0.7 0.00045459 -551.4871120660 -3.60E-03 - OT LS 0.12E+00 0.3 -551.4891564557 14 OT CG 0.12E+00 0.7 0.00034181 -551.4891800765 -2.07E-03 - OT LS 0.13E+00 0.3 -551.4904048301 15 OT CG 0.13E+00 0.7 0.00028291 -551.4904074193 -1.23E-03 - OT LS 0.13E+00 0.3 -551.4912518846 16 OT CG 0.13E+00 0.7 0.00023059 -551.4912519208 -8.45E-04 - OT LS 0.14E+00 0.3 -551.4918621422 17 OT CG 0.14E+00 0.7 0.00019332 -551.4918666325 -6.15E-04 - OT LS 0.15E+00 0.3 -551.4923198385 18 OT CG 0.15E+00 0.7 0.00016539 -551.4923209529 -4.54E-04 - OT LS 0.16E+00 0.3 -551.4926771687 19 OT CG 0.16E+00 0.7 0.00014910 -551.4926790684 -3.58E-04 - OT LS 0.15E+00 0.3 -551.4929420268 20 OT CG 0.15E+00 0.7 0.00013686 -551.4929446770 -2.66E-04 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000218796972 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 417.08180203548352 Hartree energy: 587.02264143164894 Exchange-correlation energy: -136.48843043645098 Total energy: -551.49294467695358 outer SCF iter = 1 RMS gradient = 0.14E-03 energy = -551.4929446770 ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.5 0.00018577 -551.4931430023 -1.98E-04 - OT LS 0.19E+00 0.3 -551.4935010126 2 OT CG 0.19E+00 0.6 0.00009056 -551.4936852838 -5.42E-04 - OT LS 0.12E+00 0.3 -551.4937298625 3 OT CG 0.12E+00 0.7 0.00003719 -551.4937631957 -7.79E-05 - OT LS 0.11E+00 0.3 -551.4937758355 4 OT CG 0.11E+00 0.7 0.00001563 -551.4937758540 -1.27E-05 - OT LS 0.13E+00 0.3 -551.4937784712 5 OT CG 0.13E+00 0.7 0.00000636 -551.4937785493 -2.70E-06 - OT LS 0.12E+00 0.3 -551.4937789531 6 OT CG 0.12E+00 0.7 0.00000309 -551.4937789569 -4.08E-07 - OT LS 0.12E+00 0.3 -551.4937790507 7 OT CG 0.12E+00 0.7 0.00000138 -551.4937790507 -9.39E-08 - OT LS 0.12E+00 0.3 -551.4937790700 8 OT CG 0.12E+00 0.7 0.00000055 -551.4937790700 -1.92E-08 - OT LS 0.12E+00 0.3 -551.4937790730 9 OT CG 0.12E+00 0.7 0.00000024 -551.4937790730 -3.07E-09 - OT LS 0.13E+00 0.3 -551.4937790736 10 OT CG 0.13E+00 0.7 0.00000010 -551.4937790736 -6.16E-10 - OT LS 0.12E+00 0.3 -551.4937790738 11 OT CG 0.12E+00 0.6 0.00000004 -551.4937790738 -1.07E-10 *** SCF run converged in 11 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000218796972 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 417.08326661090541 Hartree energy: 587.02140411725691 Exchange-correlation energy: -136.48949209428071 Total energy: -551.49377907375333 outer SCF iter = 2 RMS gradient = 0.43E-07 energy = -551.4937790738 outer SCF loop converged in 2 iterations or 60 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.493779073772203 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.551493779074E+03 MD_INI| Kinetic energy [hartree] 0.135381355926E+00 MD_INI| Temperature [K] 300.000000 MD_INI| Cell volume [bohr^3] 6.454693259067E+03 MD_INI| Cell volume [ang^3] 9.564868456940E+02 MD_INI| Cell lengths [bohr] 1.86190936E+01 1.86190936E+01 1.86190936E+01 MD_INI| Cell lengths [ang] 9.85280000E+00 9.85280000E+00 9.85280000E+00 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 ------------------------- MD STEP: 1 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00039728 -551.4870131605 -5.51E+02 - OT LS 0.14E+00 0.3 -551.4884996353 2 OT CG 0.14E+00 0.6 0.00023981 -551.4888506416 -1.84E-03 - OT LS 0.10E+00 0.3 -551.4892673975 3 OT CG 0.10E+00 0.6 0.00006230 -551.4893366805 -4.86E-04 - OT LS 0.13E+00 0.3 -551.4893760746 4 OT CG 0.13E+00 0.6 0.00002194 -551.4893777323 -4.11E-05 - OT LS 0.10E+00 0.3 -551.4893816017 5 OT CG 0.10E+00 0.7 0.00000878 -551.4893818377 -4.11E-06 - OT LS 0.11E+00 0.3 -551.4893825384 6 OT CG 0.11E+00 0.7 0.00000317 -551.4893825416 -7.04E-07 - OT LS 0.12E+00 0.3 -551.4893826395 7 OT CG 0.12E+00 0.7 0.00000124 -551.4893826400 -9.84E-08 - OT LS 0.12E+00 0.3 -551.4893826549 8 OT CG 0.12E+00 0.7 0.00000048 -551.4893826549 -1.50E-08 - OT LS 0.12E+00 0.3 -551.4893826572 9 OT CG 0.12E+00 0.6 0.00000020 -551.4893826572 -2.24E-09 - OT LS 0.12E+00 0.3 -551.4893826576 10 OT CG 0.12E+00 0.6 0.00000008 -551.4893826576 -3.74E-10 *** SCF run converged in 10 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000231749818 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 417.14028213365339 Hartree energy: 586.98445697196792 Exchange-correlation energy: -136.50516418507198 Total energy: -551.48938265755726 outer SCF iter = 1 RMS gradient = 0.80E-07 energy = -551.4893826576 outer SCF loop converged in 1 iterations or 19 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.489382657623537 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.500000 MD| Conserved quantity [hartree] -0.551358221991E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 41.422466 41.422466 MD| Energy drift per atom [K] 0.578021762959E+00 0.000000000000E+00 MD| Potential energy [hartree] -0.551489382658E+03 -0.551489382658E+03 MD| Kinetic energy [hartree] 0.131160666643E+00 0.131160666643E+00 MD| Temperature [K] 290.647111 290.647111 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 575 ------------------------- MD STEP: 2 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00014052 -551.4873448708 -5.51E+02 - OT LS 0.13E+00 0.3 -551.4875230401 2 OT CG 0.13E+00 0.6 0.00007702 -551.4875524986 -2.08E-04 - OT LS 0.11E+00 0.3 -551.4876052845 3 OT CG 0.11E+00 0.6 0.00002046 -551.4876065589 -5.41E-05 - OT LS 0.13E+00 0.3 -551.4876108978 4 OT CG 0.13E+00 0.6 0.00000874 -551.4876109803 -4.42E-06 - OT LS 0.10E+00 0.3 -551.4876115516 5 OT CG 0.10E+00 0.6 0.00000299 -551.4876116049 -6.25E-07 - OT LS 0.11E+00 0.3 -551.4876116860 6 OT CG 0.11E+00 0.6 0.00000106 -551.4876116871 -8.22E-08 - OT LS 0.11E+00 0.3 -551.4876116976 7 OT CG 0.11E+00 0.6 0.00000041 -551.4876116976 -1.06E-08 - OT LS 0.12E+00 0.3 -551.4876116994 8 OT CG 0.12E+00 0.6 0.00000016 -551.4876116994 -1.73E-09 - OT LS 0.12E+00 0.3 -551.4876116996 9 OT CG 0.12E+00 0.6 0.00000006 -551.4876116996 -2.53E-10 *** SCF run converged in 9 steps *** Electronic density on regular grids: -256.0000000001 -0.0000000001 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000231812486 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 416.90364568108248 Hartree energy: 587.15536018716386 Exchange-correlation energy: -136.43765999039286 Total energy: -551.48761169962643 outer SCF iter = 1 RMS gradient = 0.64E-07 energy = -551.4876116996 outer SCF loop converged in 1 iterations or 17 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.487611699662921 MD| *************************************************************************** MD| Step number 2 MD| Time [fs] 1.000000 MD| Conserved quantity [hartree] -0.551358088672E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 9.228815 25.325640 MD| Energy drift per atom [K] 0.101655035525E+01 0.508275177627E+00 MD| Potential energy [hartree] -0.551487611700E+03 -0.551488497179E+03 MD| Kinetic energy [hartree] 0.129523027633E+00 0.130341847138E+00 MD| Temperature [K] 287.018165 288.832638 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 578 ------------------------- MD STEP: 3 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00008217 -551.4902475181 -5.51E+02 - OT LS 0.13E+00 0.3 -551.4903081992 2 OT CG 0.13E+00 0.6 0.00004583 -551.4903178937 -7.04E-05 - OT LS 0.11E+00 0.3 -551.4903360352 3 OT CG 0.11E+00 0.6 0.00001243 -551.4903365817 -1.87E-05 - OT LS 0.13E+00 0.3 -551.4903381400 4 OT CG 0.13E+00 0.6 0.00000515 -551.4903381678 -1.59E-06 - OT LS 0.10E+00 0.3 -551.4903383700 5 OT CG 0.10E+00 0.6 0.00000176 -551.4903383842 -2.16E-07 - OT LS 0.11E+00 0.3 -551.4903384128 6 OT CG 0.11E+00 0.6 0.00000064 -551.4903384133 -2.91E-08 - OT LS 0.11E+00 0.3 -551.4903384170 7 OT CG 0.11E+00 0.6 0.00000025 -551.4903384170 -3.75E-09 - OT LS 0.12E+00 0.3 -551.4903384177 8 OT CG 0.12E+00 0.6 0.00000010 -551.4903384177 -6.12E-10 *** SCF run converged in 8 steps *** Electronic density on regular grids: -256.0000000001 -0.0000000001 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000210782275 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 416.39247773622446 Hartree energy: 587.51896101959937 Exchange-correlation energy: -136.29281938570170 Total energy: -551.49033841766004 outer SCF iter = 1 RMS gradient = 0.96E-07 energy = -551.4903384177 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.490338417749854 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 1.500000 MD| Conserved quantity [hartree] -0.551358135508E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 8.179687 19.610323 MD| Energy drift per atom [K] 0.862491080842E+00 0.626347145366E+00 MD| Potential energy [hartree] -0.551490338418E+03 -0.551489110925E+03 MD| Kinetic energy [hartree] 0.132202909502E+00 0.130962201259E+00 MD| Temperature [K] 292.956682 290.207319 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 581 ------------------------- MD STEP: 4 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 1280 Number of independent orbital functions: 1280 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 0.6 0.00005437 -551.4966622222 -5.51E+02 - OT LS 0.13E+00 0.3 -551.4966885857 2 OT CG 0.13E+00 0.7 0.00003088 -551.4966925341 -3.03E-05 - OT LS 0.11E+00 0.3 -551.4967007467 3 OT CG 0.11E+00 0.7 0.00000846 -551.4967009621 -8.43E-06 - OT LS 0.12E+00 0.3 -551.4967016807 4 OT CG 0.12E+00 0.7 0.00000343 -551.4967016942 -7.32E-07 - OT LS 0.99E-01 0.3 -551.4967017827 5 OT CG 0.99E-01 0.6 0.00000121 -551.4967017893 -9.50E-08 - OT LS 0.11E+00 0.3 -551.4967018027 6 OT CG 0.11E+00 0.6 0.00000044 -551.4967018029 -1.37E-08 - OT LS 0.11E+00 0.3 -551.4967018047 7 OT CG 0.11E+00 0.6 0.00000017 -551.4967018047 -1.79E-09 - OT LS 0.12E+00 0.3 -551.4967018050 8 OT CG 0.12E+00 0.6 0.00000007 -551.4967018050 -2.95E-10 *** SCF run converged in 8 steps *** Electronic density on regular grids: -256.0000000000 -0.0000000000 Core density on regular grids: 256.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000170234201 Self energy of the core charge distribution: -1419.10895989560481 Core Hamiltonian energy: 415.66383973771792 Hartree energy: 588.03508156035309 Exchange-correlation energy: -136.08666490984416 Total energy: -551.49670180503608 outer SCF iter = 1 RMS gradient = 0.67E-07 energy = -551.4967018050 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -551.496701805079624 MD| *************************************************************************** MD| Step number 4 MD| Time [fs] 2.000000 MD| Conserved quantity [hartree] -0.551358364311E+03 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 8.351188 16.795539 MD| Energy drift per atom [K] 0.109884453693E+00 0.497231472447E+00 MD| Potential energy [hartree] -0.551496701805E+03 -0.551491008645E+03 MD| Kinetic energy [hartree] 0.138337493675E+00 0.132806024363E+00 MD| Temperature [K] 306.550690 294.293162 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 581 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 32 x 32 141557760 0.0% 100.0% 0.0% flops 22 x 32 x 32 173015040 0.0% 100.0% 0.0% flops 32 x 32 x 32 2130706432 0.0% 100.0% 0.0% flops 120 x 32 x 32 3444572160 0.0% 100.0% 0.0% flops 138 x 32 x 32 3961257984 0.0% 100.0% 0.0% flops 169 x 32 x 32 4851105792 0.0% 100.0% 0.0% flops 120 x 32 x 320 5662310400 0.0% 100.0% 0.0% flops 9 x 9 x 32 6124584960 0.0% 100.0% 0.0% flops 138 x 32 x 320 6511656960 0.0% 100.0% 0.0% flops 22 x 9 x 32 7370440704 0.0% 100.0% 0.0% flops 9 x 22 x 32 7370440704 0.0% 100.0% 0.0% flops 169 x 32 x 320 7974420480 0.0% 100.0% 0.0% flops 22 x 22 x 32 9289826304 0.0% 100.0% 0.0% flops 32 x 32 x 320 13746831360 0.0% 100.0% 0.0% flops 9 x 32 x 9 19450036224 0.0% 100.0% 0.0% flops 22 x 32 x 9 23772266496 0.0% 100.0% 0.0% flops 9 x 32 x 22 23772266496 0.0% 100.0% 0.0% flops 22 x 32 x 22 29054992384 0.0% 100.0% 0.0% flops inhomo. stacks 16164716544 100.0% 0.0% 0.0% flops total 190.967005E+09 8.5% 91.5% 0.0% flops max/rank 24.002646E+09 8.4% 91.6% 0.0% matmuls inhomo. stacks 16320 100.0% 0.0% 0.0% matmuls total 11216752 0.1% 99.9% 0.0% number of processed stacks 310640 5.3% 94.7% 0.0% average stack size 1.0 38.1 0.0 marketing flops 221.408920E+09 ------------------------------------------------------------------------------- # multiplications 1749 max memory usage/rank 3.271029E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 69960 MPI messages size (bytes): total size 16.823550E+09 min size 0.000000E+00 max size 1.638400E+06 average size 240.473844E+03 MPI breakdown and total messages size (bytes): size <= 128 552 0 128 < size <= 8192 15352 125763584 8192 < size <= 32768 12192 199753728 32768 < size <= 131072 12368 1013186560 131072 < size <= 4194304 29496 15484846080 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:301 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 8 Suggested: 9 16 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 19 12. MP_Allreduce 8318 8. MP_Alltoall 5584 13965. MP_ISend 26266 90226. MP_IRecv 26278 89840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 11169545 27.72% 2 collocate ortho CPU 6874715 17.06% 0 collocate ortho CPU 6305614 15.65% 1 integrate ortho CPU 5868106 14.56% 2 integrate ortho CPU 3890011 9.65% 0 integrate ortho CPU 3176866 7.88% 3 collocate ortho CPU 1654686 4.11% 3 integrate ortho CPU 1096038 2.72% 4 collocate ortho CPU 129120 0.32% 4 integrate ortho CPU 128200 0.32% 5 integrate ortho CPU 4928 0.01% 0 collocate general CPU 480 0.00% 1 integrate general CPU 480 0.00% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 6 24 22283889 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 581 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4145 5127. MP_Allreduce 11795 688. MP_Sync 43 MP_Alltoall 1710 13079607. MP_SendRecv 3703 777680. MP_ISendRecv 2023 791158. MP_Wait 2023 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H. Bungartz, H. Lederer. J. Phys. Condens. Matter 26, 213201 (2014). The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. https://doi.org/10.1088/0953-8984/26/21/213201 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.018 67.369 67.370 qs_mol_dyn_low 1 2.0 0.003 0.003 67.189 67.205 qs_forces 5 3.8 0.001 0.001 67.146 67.147 qs_energies 5 4.8 0.001 0.001 64.466 64.466 scf_env_do_scf 5 5.8 0.000 0.001 62.762 62.763 scf_env_do_scf_inner_loop 126 6.5 0.004 0.007 59.199 59.199 rebuild_ks_matrix 131 8.4 0.001 0.001 37.176 37.193 qs_ks_build_kohn_sham_matrix 131 9.4 0.024 0.031 37.175 37.193 velocity_verlet 4 3.0 0.001 0.001 36.019 36.024 qs_ks_update_qs_env 132 7.5 0.001 0.002 34.967 34.982 fft_wrap_pw1pw2 1692 12.5 0.022 0.027 33.012 33.598 fft_wrap_pw1pw2_240 1086 14.0 2.229 3.108 31.807 32.702 fft3d_ps 1692 14.5 12.062 15.299 27.299 28.783 qs_vxc_create 131 10.4 0.003 0.004 23.449 24.026 qs_rho_update_rho_low 131 7.6 0.001 0.001 23.570 23.573 calculate_rho_elec 131 8.6 0.175 0.186 23.569 23.572 mp_alltoall_z22v 1692 16.5 10.442 22.499 10.442 22.499 xc_pw_derive 606 13.4 0.004 0.004 19.051 19.205 xc_vxc_pw_create 71 11.3 0.105 0.116 17.343 17.846 x_to_yz 879 16.2 3.580 4.534 9.532 13.901 xc_rho_set_and_dset_create 131 12.4 0.111 0.149 13.586 13.794 grid_collocate_task_list 131 9.6 12.235 12.825 12.235 12.825 density_rs2pw 131 9.6 0.006 0.006 10.739 11.398 sum_up_and_integrate 71 10.3 0.003 0.004 9.966 10.221 integrate_v_rspace 71 11.3 0.013 0.015 9.947 10.201 yz_to_x 813 14.8 1.193 1.660 5.684 9.971 xc_pw_divergence 71 12.3 0.001 0.002 9.253 9.336 grid_integrate_task_list 71 12.3 6.018 6.268 6.018 6.268 xc_exc_calc 60 11.5 0.066 0.067 6.104 6.178 dbcsr_multiply_generic 1749 12.2 0.065 0.068 4.499 4.658 qs_scf_new_mos 126 7.5 0.001 0.001 4.133 4.143 qs_scf_loop_do_ot 126 8.5 0.001 0.001 4.133 4.143 potential_pw2rs 71 12.3 0.010 0.014 3.916 3.933 ot_scf_mini 126 9.5 0.002 0.002 3.775 3.788 transfer_rs2pw 529 10.5 0.006 0.007 3.178 3.632 init_scf_loop 6 6.7 0.000 0.000 3.559 3.559 mp_sum_d 3685 11.6 1.066 3.360 1.066 3.360 transfer_rs2pw_240 136 11.5 1.175 1.272 2.689 3.138 qs_ks_update_qs_env_forces 5 4.8 0.000 0.000 2.293 2.294 mp_sendrecv_dv 3703 12.5 1.804 2.177 1.804 2.177 multiply_cannon 1749 13.2 0.104 0.107 1.987 2.072 multiply_cannon_loop 1749 14.2 0.048 0.052 1.715 1.814 pw_scatter_p 879 15.2 1.548 1.770 1.548 1.770 ot_mini 126 10.5 0.001 0.001 1.704 1.728 pw_gather_p 813 13.8 1.379 1.654 1.379 1.654 mp_waitall_1 71983 16.5 1.382 1.638 1.382 1.638 fft_wrap_pw1pw2_80 202 12.5 0.018 0.029 0.898 1.524 make_m2s 3498 13.2 0.032 0.033 1.421 1.472 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-07 00:57:09.314 ***** ** *** *** ** PROGRAM RAN ON 6352aa98230d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 3 **** ** ******* ** PROGRAM STOPPED IN /mnt section_end:1791334629:step_script section_start:1791334629:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791334631:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ BENCHMARK CP2K 1 EIGER NODE ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 18.10.0 (ac71f4d8) on f7t-runner hY7owqPdK, system ID: s_74699fmxhbhv section_start:1791335358:prepare_executor Preparing the "custom" executor Getting an allocation for this job on eiger. This may take some time... Submitting job to eiger with nodehour accounting on "g90". All SBATCH options are: ['#SBATCH --constraint=mc', '#SBATCH --cpus-per-task=1', '#SBATCH --hint=nomultithread', '#SBATCH --nodes=1', '#SBATCH --time=30', '#SBATCH -vv', '#SBATCH --account=g90'] Submitted job successfully to SLURM queue. Waiting for job to start. jobid=8187232 directory=/ritom/scratch/cscs/mkrack/gitlab-runner/firecrest/16985084708 Job is not pending anymore. Allocated node(s): nid001391 It took 9 seconds to allocate a job. Using Custom executor with driver Firecrest runner - Mode: container-runner v0.4.0... Using image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 export SLURM_CONSTRAINT=mc export SLURM_CPUS_PER_TASK=1 export SRUN_CPUS_PER_TASK=1 export SLURM_DEBUG=1 export SLURM_HINT=nomultithread export SLURM_JOB_NUM_NODES=1 export SLURM_MPI_TYPE=pmi2 export SLURM_NTASKS_PER_NODE=128 export SLURM_TIMELIMIT=30 Using login credentials when pulling from container registry Login Succeeded! Container image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 exists already at /ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs section_end:1791335391:prepare_executor section_start:1791335391:prepare_script Preparing environment Running on nid001391... section_end:1791335392:prepare_script section_start:1791335392:get_sources Getting source from Git repository Skipping Git repository setup Skipping Git checkout Skipping Git submodules setup section_end:1791335394:get_sources section_start:1791335394:step_script Executing "step_script" stage of the job script WARNING: Starting with version 17.0 the 'build_script' stage will be replaced with 'step_script': https://gitlab.com/groups/gitlab-org/-/epics/6112 Using container engine description: image = '/ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs' mounts = ["/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020:/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020", "/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192:/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192"] workdir = '/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020' writable = true entrypoint = true annotations.com.hooks.cxi.enabled = 'true' >>>> srun --chdir=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020 --jobid=8187232 --environment=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/ce_16985084708.toml /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/script_afaf2eac-cd79-4757-85de-02077cbb198f srun: defined options srun: -------------------- -------------------- srun: chdir : /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020 srun: constraint : mc srun: cpus-per-task : 1 srun: hint : nomultithread srun: jobid : 8187232 srun: mpi : pmi2 srun: nodes : 1 srun: ntasks-per-node : 128 srun: time : 00:30:00 srun: verbose : 1 srun: -------------------- -------------------- srun: end of defined options srun: jobid 8187232: nodes(1):`nid001391', cpu counts: 128(x1) srun: Implicitly setting --exact, because -c/--cpus-per-task given. srun: CpuBindType=threads,one_thread srun: launching StepId=8187232.0 on host nid001391, 128 tasks: [0-127] srun: Node nid001391, 128 tasks started $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 87 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 128 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-10-07 03:10:04.305 ***** ** *** *** ** PROGRAM STARTED ON nid001391 ** **** ****** PROGRAM STARTED BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 196969 **** ** ******* ** PROGRAM STARTED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/0/3295760759903020 CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft CP2K| gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace dee CP2K| epmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mc CP2K| ctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc h CP2K| hdf5 trexio libfci libsmeagol greenx openpmd CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-10-07 00:41:59 CP2K| Program compiled on CP2K| Program compiled with GCC version 15.2.0 CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/install/share/cp2k/data CP2K| Input file name /opt/cp2k/benchmarks/CI/H2O-128_md.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-128_md GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 128 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 256M GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 263018136 263018136 263018136 263018136 MEMORY| MemFree 219827888 219827888 219827888 219827888 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 7569032 7569032 7569048 7569034 MEMORY| Slab 4239724 4239724 4239724 4239724 MEMORY| SReclaimable 578704 578704 578704 578704 MEMORY| MemLikelyFree 227975624 227975624 227975640 227975626 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 384 - Shell sets: 768 - Shells: 2304 - Primitive Cartesian functions: 2688 - Cartesian basis functions: 5376 - Spherical basis functions: 5120 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 3 No outer loop optimization step_size 5.00E-01 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 4 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-128_md-pos-1.xyz MD_PAR| Velocities 1 H2O-128_md-vel-1.xyz MD_PAR| Energies 1 H2O-128_md-1.ener MD_PAR| Dump 20 H2O-128_md-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 5.58126900668E+08 5.99488587670E+08 6.39637861630E+08 ROT| x 0.296730985611 0.897096475812 0.327366209716 ROT| y -0.730425604057 -0.007618766904 0.682949772186 ROT| z -0.615165960629 0.441769020503 -0.653001511030 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 384 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 1149 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 Extrapolation method: initial_guess Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 2.2 0.01589339 -2122.9703645254 -2.12E+03 - OT LS 0.16E+00 0.5 -2162.5820353553 2 OT CG 0.16E+00 1.1 0.01269708 -2173.2925259534 -5.03E+01 - OT LS 0.93E-01 0.5 -2182.8447351291 3 OT CG 0.93E-01 1.1 0.00877306 -2192.0416569117 -1.87E+01 - OT LS 0.88E-01 0.5 -2200.8140719189 4 OT CG 0.88E-01 1.1 0.00455827 -2200.8484688290 -8.81E+00 - OT LS 0.11E+00 0.5 -2203.6941775238 5 OT CG 0.11E+00 1.1 0.00284813 -2203.7344456603 -2.89E+00 - OT LS 0.99E-01 0.5 -2204.6927179328 6 OT CG 0.99E-01 1.1 0.00198810 -2204.7068929242 -9.72E-01 - OT LS 0.13E+00 0.5 -2205.3233012975 7 OT CG 0.13E+00 1.1 0.00153987 -2205.3421452324 -6.35E-01 - OT LS 0.10E+00 0.5 -2205.6165928355 8 OT CG 0.10E+00 1.1 0.00110792 -2205.6416296720 -2.99E-01 - OT LS 0.13E+00 0.5 -2205.8353918548 9 OT CG 0.13E+00 1.1 0.00077790 -2205.8440867357 -2.02E-01 - OT LS 0.12E+00 0.5 -2205.9420194418 10 OT CG 0.12E+00 1.1 0.00059706 -2205.9420766173 -9.80E-02 - OT LS 0.13E+00 0.5 -2206.0029269761 11 OT CG 0.13E+00 1.1 0.00045718 -2206.0030406018 -6.10E-02 - OT LS 0.12E+00 0.5 -2206.0357651072 12 OT CG 0.12E+00 1.1 0.00033016 -2206.0360097144 -3.30E-02 - OT LS 0.11E+00 0.5 -2206.0520257583 13 OT CG 0.11E+00 1.1 0.00022287 -2206.0521036716 -1.61E-02 - OT LS 0.12E+00 0.5 -2206.0597896351 14 OT CG 0.12E+00 1.1 0.00015863 -2206.0598067069 -7.70E-03 - OT LS 0.13E+00 0.5 -2206.0641295097 15 OT CG 0.13E+00 1.1 0.00012637 -2206.0641802846 -4.37E-03 - OT LS 0.13E+00 0.5 -2206.0669240137 16 OT CG 0.13E+00 1.1 0.00010326 -2206.0669243774 -2.74E-03 - OT LS 0.12E+00 0.5 -2206.0686448574 17 OT CG 0.12E+00 1.1 0.00008619 -2206.0686512907 -1.73E-03 - OT LS 0.12E+00 0.5 -2206.0697817358 18 OT CG 0.12E+00 1.1 0.00007004 -2206.0697859142 -1.13E-03 - OT LS 0.14E+00 0.5 -2206.0706454624 19 OT CG 0.14E+00 1.1 0.00005932 -2206.0706646468 -8.79E-04 - OT LS 0.15E+00 0.5 -2206.0713375307 20 OT CG 0.15E+00 1.1 0.00005293 -2206.0713404964 -6.76E-04 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000875188368 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1669.51424474433406 Hartree energy: 2347.18978488318680 Exchange-correlation energy: -546.33953929338304 Total energy: -2206.07134049639762 outer SCF iter = 1 RMS gradient = 0.53E-04 energy = -2206.0713404964 ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 3.1 0.00008283 -2206.0718661835 -5.26E-04 - OT LS 0.20E+00 0.4 -2206.0730203477 2 OT CG 0.20E+00 1.0 0.00003640 -2206.0736838529 -1.82E-03 - OT LS 0.11E+00 0.4 -2206.0737537033 3 OT CG 0.11E+00 1.0 0.00001232 -2206.0738787266 -1.95E-04 - OT LS 0.11E+00 0.4 -2206.0739010006 4 OT CG 0.11E+00 1.0 0.00000558 -2206.0739010008 -2.23E-05 - OT LS 0.12E+00 0.4 -2206.0739058110 5 OT CG 0.12E+00 1.0 0.00000219 -2206.0739058245 -4.82E-06 - OT LS 0.12E+00 0.4 -2206.0739065581 6 OT CG 0.12E+00 1.0 0.00000088 -2206.0739065582 -7.34E-07 - OT LS 0.12E+00 0.4 -2206.0739066807 7 OT CG 0.12E+00 1.0 0.00000041 -2206.0739066809 -1.23E-07 - OT LS 0.11E+00 0.4 -2206.0739067050 8 OT CG 0.11E+00 1.0 0.00000016 -2206.0739067053 -2.43E-08 - OT LS 0.12E+00 0.4 -2206.0739067093 9 OT CG 0.12E+00 1.0 0.00000007 -2206.0739067093 -4.07E-09 *** SCF run converged in 9 steps *** Electronic density on regular grids: -1024.0000000001 -0.0000000001 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000875188368 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1669.49724559846982 Hartree energy: 2347.19993170865155 Exchange-correlation energy: -546.33525318590989 Total energy: -2206.07390670932409 outer SCF iter = 2 RMS gradient = 0.69E-07 energy = -2206.0739067093 outer SCF loop converged in 2 iterations or 56 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.073906710116717 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.220607390671E+04 MD_INI| Kinetic energy [hartree] 0.545800624415E+00 MD_INI| Temperature [K] 300.000000 MD_INI| Cell volume [bohr^3] 2.581904499585E+04 MD_INI| Cell volume [ang^3] 3.825987683027E+03 MD_INI| Cell lengths [bohr] 2.95560726E+01 2.95560726E+01 2.95560726E+01 MD_INI| Cell lengths [ang] 1.56404000E+01 1.56404000E+01 1.56404000E+01 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 ------------------------- MD STEP: 1 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00021123 -2206.0664900790 -2.21E+03 - OT LS 0.15E+00 0.4 -2206.0733038022 2 OT CG 0.15E+00 1.0 0.00012518 -2206.0750945496 -8.60E-03 - OT LS 0.97E-01 0.4 -2206.0765356692 3 OT CG 0.97E-01 1.0 0.00003543 -2206.0770780043 -1.98E-03 - OT LS 0.12E+00 0.4 -2206.0772706961 4 OT CG 0.12E+00 1.0 0.00001298 -2206.0772797632 -2.02E-04 - OT LS 0.10E+00 0.4 -2206.0773009624 5 OT CG 0.10E+00 1.0 0.00000503 -2206.0773020056 -2.22E-05 - OT LS 0.11E+00 0.4 -2206.0773055541 6 OT CG 0.11E+00 1.0 0.00000179 -2206.0773055680 -3.56E-06 - OT LS 0.11E+00 0.4 -2206.0773060481 7 OT CG 0.11E+00 1.0 0.00000072 -2206.0773060499 -4.82E-07 - OT LS 0.11E+00 0.4 -2206.0773061239 8 OT CG 0.11E+00 1.0 0.00000029 -2206.0773061241 -7.42E-08 - OT LS 0.11E+00 0.4 -2206.0773061364 9 OT CG 0.11E+00 1.0 0.00000011 -2206.0773061364 -1.23E-08 - OT LS 0.12E+00 0.4 -2206.0773061382 10 OT CG 0.12E+00 1.0 0.00000005 -2206.0773061382 -1.86E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000856214598 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1668.78147495951271 Hartree energy: 2347.70941943231855 Exchange-correlation energy: -546.13236950979820 Total energy: -2206.07730613824015 outer SCF iter = 1 RMS gradient = 0.45E-07 energy = -2206.0773061382 outer SCF loop converged in 1 iterations or 19 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.077306138546192 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.500000 MD| Conserved quantity [hartree] -0.220552804392E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 63.370321 63.370321 MD| Energy drift per atom [K] 0.511206803637E-01 0.000000000000E+00 MD| Potential energy [hartree] -0.220607730614E+04 -0.220607730614E+04 MD| Kinetic energy [hartree] 0.549262218510E+00 0.549262218510E+00 MD| Temperature [K] 301.902670 301.902670 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 553 ------------------------- MD STEP: 2 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00007059 -2206.0818937754 -2.21E+03 - OT LS 0.13E+00 0.4 -2206.0826164608 2 OT CG 0.13E+00 1.0 0.00003959 -2206.0827408340 -8.47E-04 - OT LS 0.11E+00 0.4 -2206.0829494342 3 OT CG 0.11E+00 1.0 0.00001092 -2206.0829597205 -2.19E-04 - OT LS 0.12E+00 0.4 -2206.0829787834 4 OT CG 0.12E+00 1.0 0.00000462 -2206.0829791919 -1.95E-05 - OT LS 0.99E-01 0.4 -2206.0829817839 5 OT CG 0.99E-01 1.0 0.00000160 -2206.0829819673 -2.78E-06 - OT LS 0.11E+00 0.4 -2206.0829823296 6 OT CG 0.11E+00 1.0 0.00000057 -2206.0829823321 -3.65E-07 - OT LS 0.11E+00 0.4 -2206.0829823784 7 OT CG 0.11E+00 1.0 0.00000023 -2206.0829823784 -4.63E-08 - OT LS 0.11E+00 0.4 -2206.0829823860 8 OT CG 0.11E+00 1.0 0.00000010 -2206.0829823860 -7.64E-09 *** SCF run converged in 8 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000808140944 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1666.97464770230226 Hartree energy: 2348.99719421637656 Exchange-correlation energy: -545.61899280367061 Total energy: -2206.08298238600128 outer SCF iter = 1 RMS gradient = 0.95E-07 energy = -2206.0829823860 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.082982387308220 MD| *************************************************************************** MD| Step number 2 MD| Time [fs] 1.000000 MD| Conserved quantity [hartree] -0.220552782993E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 12.884068 38.127195 MD| Energy drift per atom [K] 0.227089133299E+00 0.113544566649E+00 MD| Potential energy [hartree] -0.220608298239E+04 -0.220608014426E+04 MD| Kinetic energy [hartree] 0.555152454958E+00 0.552207336734E+00 MD| Temperature [K] 305.140245 303.521457 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 556 ------------------------- MD STEP: 3 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00003871 -2206.0927189753 -2.21E+03 - OT LS 0.13E+00 0.4 -2206.0929389005 2 OT CG 0.13E+00 1.0 0.00002203 -2206.0929807100 -2.62E-04 - OT LS 0.10E+00 0.4 -2206.0930368295 3 OT CG 0.10E+00 1.0 0.00000639 -2206.0930440696 -6.34E-05 - OT LS 0.12E+00 0.4 -2206.0930503516 4 OT CG 0.12E+00 1.0 0.00000256 -2206.0930505572 -6.49E-06 - OT LS 0.99E-01 0.4 -2206.0930513638 5 OT CG 0.99E-01 1.0 0.00000092 -2206.0930514075 -8.50E-07 - OT LS 0.11E+00 0.4 -2206.0930515262 6 OT CG 0.11E+00 1.0 0.00000033 -2206.0930515270 -1.20E-07 - OT LS 0.11E+00 0.4 -2206.0930515424 7 OT CG 0.11E+00 1.0 0.00000013 -2206.0930515424 -1.54E-08 - OT LS 0.11E+00 0.4 -2206.0930515449 8 OT CG 0.11E+00 1.0 0.00000005 -2206.0930515449 -2.50E-09 *** SCF run converged in 8 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000706621071 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1664.26577011531072 Hartree energy: 2350.92622058130428 Exchange-correlation energy: -544.84920972532257 Total energy: -2206.09305154491585 outer SCF iter = 1 RMS gradient = 0.53E-07 energy = -2206.0930515449 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.093051545328308 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 1.500000 MD| Conserved quantity [hartree] -0.220552790923E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 12.991458 29.748616 MD| Energy drift per atom [K] 0.161880231809E+00 0.129656455036E+00 MD| Potential energy [hartree] -0.220609305155E+04 -0.220608444669E+04 MD| Kinetic energy [hartree] 0.565142315231E+00 0.556518996233E+00 MD| Temperature [K] 310.631185 305.891367 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 558 ------------------------- MD STEP: 4 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00002603 -2206.1051076796 -2.21E+03 - OT LS 0.13E+00 0.4 -2206.1052068351 2 OT CG 0.13E+00 1.0 0.00001511 -2206.1052252234 -1.18E-04 - OT LS 0.97E-01 0.4 -2206.1052505400 3 OT CG 0.97E-01 1.0 0.00000447 -2206.1052543185 -2.91E-05 - OT LS 0.12E+00 0.4 -2206.1052573496 4 OT CG 0.12E+00 1.0 0.00000175 -2206.1052574654 -3.15E-06 - OT LS 0.97E-01 0.4 -2206.1052578353 5 OT CG 0.97E-01 1.0 0.00000066 -2206.1052578570 -3.92E-07 - OT LS 0.10E+00 0.4 -2206.1052579157 6 OT CG 0.10E+00 1.0 0.00000024 -2206.1052579160 -5.90E-08 - OT LS 0.11E+00 0.4 -2206.1052579239 7 OT CG 0.11E+00 1.0 0.00000010 -2206.1052579239 -7.90E-09 *** SCF run converged in 7 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000553046439 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1660.94504792967268 Hartree energy: 2353.29059997628519 Exchange-correlation energy: -543.90507177787322 Total energy: -2206.10525792386989 outer SCF iter = 1 RMS gradient = 0.96E-07 energy = -2206.1052579239 outer SCF loop converged in 1 iterations or 13 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.105257925144997 MD| *************************************************************************** MD| Step number 4 MD| Time [fs] 2.000000 MD| Conserved quantity [hartree] -0.220552839265E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 11.662900 25.227187 MD| Energy drift per atom [K] -0.235646664921E+00 0.383306750467E-01 MD| Potential energy [hartree] -0.220610525793E+04 -0.220608964950E+04 MD| Kinetic energy [hartree] 0.576865279645E+00 0.561605567086E+00 MD| Temperature [K] 317.074727 308.687207 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 561 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 32 x 32 7700742144 0.0% 100.0% 0.0% flops 32 x 32 x 320 8556380160 0.0% 100.0% 0.0% flops 22 x 32 x 32 9412018176 0.0% 100.0% 0.0% flops 64 x 32 x 32 128849018880 0.0% 100.0% 0.0% flops 9 x 9 x 32 336743433216 0.0% 100.0% 0.0% flops 9 x 22 x 32 423812302848 0.0% 100.0% 0.0% flops 22 x 9 x 32 424428060672 0.0% 100.0% 0.0% flops 22 x 22 x 32 534408855552 0.0% 100.0% 0.0% flops 64 x 32 x 320 816043786240 0.0% 100.0% 0.0% flops 9 x 32 x 9 1081654953984 0.0% 100.0% 0.0% flops 640 x 32 x 32 1100585369600 0.0% 100.0% 0.0% flops 22 x 32 x 9 1370452875264 0.0% 100.0% 0.0% flops 9 x 32 x 22 1370452875264 0.0% 100.0% 0.0% flops 22 x 32 x 22 1714974097408 0.0% 100.0% 0.0% flops 640 x 32 x 320 1825361100800 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 11.153436E+12 0.0% 100.0% 0.0% flops max/rank 88.703401E+09 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 632686464 0.0% 100.0% 0.0% number of processed stacks 5489248 0.0% 100.0% 0.0% average stack size 0.0 115.3 0.0 marketing flops 13.389561E+12 ------------------------------------------------------------------------------- # multiplications 1649 max memory usage/rank 1.990341E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 6121088 MPI messages size (bytes): total size 1.272510E+12 min size 0.000000E+00 max size 1.638400E+06 average size 207.889578E+03 MPI breakdown and total messages size (bytes): size <= 128 54624 0 128 < size <= 8192 1617056 13246922752 8192 < size <= 32768 921600 15099494400 32768 < size <= 131072 1306368 107017666560 131072 < size <= 4194304 2221440 1137146845200 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:301 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 128 Suggested: 121 256 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 16 12. MP_Allreduce 7836 8. MP_Alltoall 5328 27191. MP_ISend 103930 99375. MP_IRecv 103942 99395. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 41927989 27.64% 2 collocate ortho CPU 25716492 16.95% 0 collocate ortho CPU 23542976 15.52% 1 integrate ortho CPU 22091487 14.56% 2 integrate ortho CPU 14667335 9.67% 0 integrate ortho CPU 11867185 7.82% 3 collocate ortho CPU 6214365 4.10% 3 integrate ortho CPU 4177800 2.75% 4 integrate ortho CPU 497771 0.33% 4 collocate ortho CPU 486357 0.32% 0 collocate general CPU 245760 0.16% 1 integrate general CPU 245760 0.16% 5 integrate ortho CPU 19769 0.01% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 14 19 22362185 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 561 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4691 4919. MP_Allreduce 13508 962. MP_Sync 43 MP_Alltoall 2448 2892238. MP_SendRecv 31242 15360. MP_ISendRecv 17018 15360. MP_Wait 30008 MP_comm_split 39 MP_ISend 11040 227631. MP_IRecv 11040 228259. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.207 0.211 101.726 101.732 qs_mol_dyn_low 1 2.0 0.029 0.030 100.969 100.987 qs_forces 5 3.8 0.002 0.002 100.841 100.848 qs_energies 5 4.8 0.001 0.002 97.837 97.844 scf_env_do_scf 5 5.8 0.001 0.001 94.230 94.236 scf_env_do_scf_inner_loop 118 6.5 0.005 0.009 86.557 86.562 velocity_verlet 4 3.0 0.001 0.001 53.125 53.129 dbcsr_multiply_generic 1649 12.2 0.068 0.072 36.842 37.077 rebuild_ks_matrix 123 8.4 0.001 0.001 34.741 34.918 qs_ks_build_kohn_sham_matrix 123 9.4 0.040 0.047 34.740 34.917 qs_ks_update_qs_env 124 7.5 0.003 0.004 32.389 32.550 qs_scf_new_mos 118 7.5 0.001 0.001 32.365 32.521 qs_scf_loop_do_ot 118 8.5 0.001 0.001 32.364 32.520 multiply_cannon 1649 13.2 0.127 0.138 31.516 32.227 multiply_cannon_loop 1649 14.2 0.148 0.160 30.762 31.507 ot_scf_mini 118 9.5 0.003 0.003 30.520 30.639 qs_rho_update_rho_low 123 7.6 0.001 0.001 25.474 25.502 calculate_rho_elec 123 8.6 0.042 0.054 25.473 25.501 mp_waitall_1 203656 16.2 19.828 21.621 19.828 21.621 multiply_cannon_metrocomm3 26384 15.2 0.062 0.066 16.940 18.870 fft_wrap_pw1pw2 1592 12.5 0.038 0.052 14.925 15.568 fft_wrap_pw1pw2_240 1022 14.0 0.669 0.753 13.958 14.520 grid_collocate_task_list 123 9.6 13.728 14.295 13.728 14.295 sum_up_and_integrate 67 10.3 0.008 0.010 13.714 13.735 integrate_v_rspace 67 11.3 0.003 0.004 13.655 13.686 fft3d_ps 1592 14.5 4.435 5.219 12.172 13.132 qs_vxc_create 123 10.4 0.005 0.007 12.378 12.562 ot_mini 118 10.5 0.001 0.001 11.975 12.107 density_rs2pw 123 9.6 0.007 0.008 10.825 11.540 multiply_cannon_multrec 26384 15.2 9.352 9.985 9.359 9.992 xc_pw_derive 570 13.4 0.006 0.007 9.203 9.871 xc_vxc_pw_create 67 11.3 0.077 0.107 8.942 9.110 mp_alltoall_z22v 1592 16.5 6.402 8.606 6.402 8.606 xc_rho_set_and_dset_create 123 12.4 0.162 0.222 7.411 7.773 init_scf_loop 6 6.7 0.000 0.001 7.658 7.659 transfer_rs2pw 497 10.6 0.012 0.016 6.774 7.426 grid_integrate_task_list 67 12.3 6.939 7.169 6.939 7.169 apply_preconditioner_dbcsr 68 12.5 0.000 0.000 6.633 6.824 apply_single 68 13.5 0.000 0.000 6.633 6.824 qs_ot_get_p 124 10.4 0.001 0.002 6.236 6.588 ot_new_cg_direction 62 11.5 0.001 0.002 6.474 6.475 potential_pw2rs 67 12.3 0.004 0.005 6.090 6.119 qs_ot_get_derivative 62 11.5 0.001 0.001 5.440 5.568 mp_waitany 11040 13.4 4.243 5.288 4.243 5.288 xc_pw_divergence 67 12.3 0.002 0.002 4.544 4.993 transfer_pw2rs 273 13.2 0.005 0.009 4.903 4.910 multiply_cannon_metrocomm4 24735 15.2 0.057 0.063 3.391 4.814 mp_irecv_dv 61719 15.9 3.359 4.787 3.359 4.787 x_to_yz 626 16.1 0.553 0.730 3.975 4.714 yz_to_x 396 15.9 0.241 0.334 3.046 4.322 prepare_preconditioner 6 7.7 0.000 0.000 4.235 4.263 make_preconditioner 6 8.7 0.000 0.000 4.235 4.263 transfer_rs2pw_240 128 11.5 1.587 1.876 3.690 4.227 qs_ot_p2m_diag 39 11.0 0.005 0.005 3.566 3.567 xc_exc_calc 56 11.5 0.018 0.021 3.431 3.455 cp_dbcsr_syevd 39 12.0 0.003 0.003 3.414 3.414 cp_fm_syevd 39 13.0 0.000 0.000 3.382 3.383 cp_fm_redistribute_end 39 14.0 1.680 3.343 1.688 3.344 cp_fm_syevd_base 39 14.0 1.653 3.316 1.653 3.316 make_m2s 3298 13.2 0.042 0.050 3.131 3.284 make_images 3298 14.2 0.087 0.094 2.763 2.877 init_scf_run 5 5.8 0.008 0.008 2.811 2.812 transfer_pw2rs_240 72 14.0 1.262 1.345 2.739 2.804 scf_env_initial_rho_setup 5 6.8 0.000 0.000 2.803 2.803 qs_ks_update_qs_env_forces 5 4.8 0.000 0.000 2.624 2.645 qs_ot_get_derivative_taylor 43 12.8 0.001 0.001 2.246 2.359 qs_ot_get_orbitals 118 10.5 0.000 0.000 2.314 2.348 mp_sum_l 7816 13.3 1.722 2.277 1.722 2.277 make_full_single_inverse 6 9.7 0.001 0.001 2.114 2.142 make_full_inverse_cholesky 6 9.7 0.000 0.000 2.046 2.056 wfi_extrapolate 5 7.8 0.001 0.001 2.044 2.045 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-07 03:11:50.557 ***** ** *** *** ** PROGRAM RAN ON nid001391 ** **** ****** PROGRAM RAN BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 196969 **** ** ******* ** PROGRAM STOPPED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/0/3295760759903020 srun: Received task exit notification for 128 tasks of StepId=8187232.0 (status=0x0000). srun: nid001391: tasks 0-127: Completed section_end:1791335511:step_script section_start:1791335511:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791335513:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ BENCHMARK CP2K 1 EIGER NODE ELPA ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 18.10.0 (ac71f4d8) on f7t-runner hY7owqPdK, system ID: s_74699fm9xrts section_start:1791335359:prepare_executor Preparing the "custom" executor Getting an allocation for this job on eiger. This may take some time... Submitting job to eiger with nodehour accounting on "g90". All SBATCH options are: ['#SBATCH --constraint=mc', '#SBATCH --cpus-per-task=1', '#SBATCH --hint=nomultithread', '#SBATCH --nodes=1', '#SBATCH --time=30', '#SBATCH -vv', '#SBATCH --account=g90'] Submitted job successfully to SLURM queue. Waiting for job to start. jobid=8187231 directory=/ritom/scratch/cscs/mkrack/gitlab-runner/firecrest/16985084709 Job is not pending anymore. Allocated node(s): nid001137 It took 6 seconds to allocate a job. Using Custom executor with driver Firecrest runner - Mode: container-runner v0.4.0... Using image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 export SLURM_CONSTRAINT=mc export SLURM_CPUS_PER_TASK=1 export SRUN_CPUS_PER_TASK=1 export SLURM_DEBUG=1 export SLURM_HINT=nomultithread export SLURM_JOB_NUM_NODES=1 export SLURM_MPI_TYPE=pmi2 export SLURM_NTASKS_PER_NODE=128 export SLURM_TIMELIMIT=30 Using login credentials when pulling from container registry Login Succeeded! Pulling container image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 and storing squashfs file at /ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs [INFO] Querying registry for permission grant [INFO] Authenticating with user: ci-ext-16985084709 Enter host password for user 'ci-ext-16985084709': [INFO] Authentication succeeded [INFO] Fetching image manifest list [INFO] Fetching image manifest [INFO] Downloading 10 missing layers... [INFO] Extracting image layers... [INFO] Converting whiteouts... [INFO] Creating squashfs filesystem... Parallel mksquashfs: Using 64 processors Creating 4.0 filesystem on /ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs.tmp, block size 131072. Exportable Squashfs 4.0 filesystem, zstd compressed, data block size 131072 uncompressed data, compressed metadata, compressed fragments, compressed xattrs, compressed ids duplicates are removed Filesystem size 3003278.83 Kbytes (2932.89 Mbytes) 86.01% of uncompressed filesystem size (3491732.90 Kbytes) Inode table size 922171 bytes (900.56 Kbytes) 19.04% of uncompressed inode table size (4843045 bytes) Directory table size 983865 bytes (960.81 Kbytes) 39.80% of uncompressed directory table size (2471768 bytes) Number of duplicate files found 4342 Number of inodes 94980 Number of files 76272 Number of fragments 5488 Number of symbolic links 8905 Number of device nodes 0 Number of fifo nodes 0 Number of socket nodes 0 Number of directories 9803 Number of hard-links 1161 Number of ids (unique uids + gids) 1 Number of uids 1 root (0) Number of gids 1 root (0) It took 22 seconds to pull the container image section_end:1791335391:prepare_executor section_start:1791335391:prepare_script Preparing environment Running on nid001137... section_end:1791335392:prepare_script section_start:1791335392:get_sources Getting source from Git repository Skipping Git repository setup Skipping Git checkout Skipping Git submodules setup section_end:1791335394:get_sources section_start:1791335394:step_script Executing "step_script" stage of the job script WARNING: Starting with version 17.0 the 'build_script' stage will be replaced with 'step_script': https://gitlab.com/groups/gitlab-org/-/epics/6112 Using container engine description: image = '/ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs' mounts = ["/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020:/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020", "/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192:/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192"] workdir = '/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020' writable = true entrypoint = true annotations.com.hooks.cxi.enabled = 'true' >>>> srun --chdir=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020 --jobid=8187231 --environment=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020/ce_16985084709.toml /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020/script_5f076b51-8d4e-4b5e-b5ee-1a4fa997de69 srun: defined options srun: -------------------- -------------------- srun: chdir : /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020 srun: constraint : mc srun: cpus-per-task : 1 srun: hint : nomultithread srun: jobid : 8187231 srun: mpi : pmi2 srun: nodes : 1 srun: ntasks-per-node : 128 srun: time : 00:30:00 srun: verbose : 1 srun: -------------------- -------------------- srun: end of defined options srun: jobid 8187231: nodes(1):`nid001137', cpu counts: 128(x1) srun: Implicitly setting --exact, because -c/--cpus-per-task given. srun: CpuBindType=threads,one_thread srun: launching StepId=8187231.0 on host nid001137, 128 tasks: [0-127] srun: Node nid001137, 128 tasks started $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 87 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 128 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-10-07 03:10:06.951 ***** ** *** *** ** PROGRAM STARTED ON nid001137 ** **** ****** PROGRAM STARTED BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 206589 **** ** ******* ** PROGRAM STARTED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/1/3295760759903020 CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft CP2K| gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace dee CP2K| epmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mc CP2K| ctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc h CP2K| hdf5 trexio libfci libsmeagol greenx openpmd CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-10-07 00:41:59 CP2K| Program compiled on CP2K| Program compiled with GCC version 15.2.0 CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/install/share/cp2k/data CP2K| Input file name /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-128_md GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 64 GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 128 GLOBAL| Number of distributed systems (nodes) 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 256M GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 263018140 263018140 263018140 263018140 MEMORY| MemFree 218728504 218728504 218728504 218728504 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 9024792 9024792 9024792 9024792 MEMORY| Slab 3898320 3898320 3898320 3898320 MEMORY| SReclaimable 583348 583348 583348 583348 MEMORY| MemLikelyFree 228336644 228336644 228336644 228336644 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 384 - Shell sets: 768 - Shells: 2304 - Primitive Cartesian functions: 2688 - Cartesian basis functions: 5376 - Spherical basis functions: 5120 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 3 No outer loop optimization step_size 5.00E-01 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 4 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-128_md-pos-1.xyz MD_PAR| Velocities 1 H2O-128_md-vel-1.xyz MD_PAR| Energies 1 H2O-128_md-1.ener MD_PAR| Dump 20 H2O-128_md-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 5.58126900668E+08 5.99488587670E+08 6.39637861630E+08 ROT| x 0.296730985611 0.897096475812 0.327366209716 ROT| y -0.730425604057 -0.007618766904 0.682949772186 ROT| z -0.615165960629 0.441769020503 -0.653001511030 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 384 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 1149 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity -0.0000000000 0.0000000000 0.0000000000 Extrapolation method: initial_guess Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 2.1 0.01589339 -2122.9703645254 -2.12E+03 - OT LS 0.16E+00 0.5 -2162.5820353553 2 OT CG 0.16E+00 1.0 0.01269708 -2173.2925259534 -5.03E+01 - OT LS 0.93E-01 0.5 -2182.8447351291 3 OT CG 0.93E-01 1.0 0.00877306 -2192.0416569117 -1.87E+01 - OT LS 0.88E-01 0.5 -2200.8140719189 4 OT CG 0.88E-01 1.0 0.00455827 -2200.8484688290 -8.81E+00 - OT LS 0.11E+00 0.5 -2203.6941775238 5 OT CG 0.11E+00 1.0 0.00284813 -2203.7344456603 -2.89E+00 - OT LS 0.99E-01 0.5 -2204.6927179328 6 OT CG 0.99E-01 1.0 0.00198810 -2204.7068929242 -9.72E-01 - OT LS 0.13E+00 0.5 -2205.3233012975 7 OT CG 0.13E+00 1.0 0.00153987 -2205.3421452324 -6.35E-01 - OT LS 0.10E+00 0.5 -2205.6165928355 8 OT CG 0.10E+00 1.0 0.00110792 -2205.6416296720 -2.99E-01 - OT LS 0.13E+00 0.5 -2205.8353918548 9 OT CG 0.13E+00 1.0 0.00077790 -2205.8440867357 -2.02E-01 - OT LS 0.12E+00 0.5 -2205.9420194418 10 OT CG 0.12E+00 1.0 0.00059706 -2205.9420766173 -9.80E-02 - OT LS 0.13E+00 0.5 -2206.0029269761 11 OT CG 0.13E+00 1.0 0.00045718 -2206.0030406018 -6.10E-02 - OT LS 0.12E+00 0.5 -2206.0357651071 12 OT CG 0.12E+00 1.0 0.00033016 -2206.0360097144 -3.30E-02 - OT LS 0.11E+00 0.5 -2206.0520257583 13 OT CG 0.11E+00 1.0 0.00022287 -2206.0521036716 -1.61E-02 - OT LS 0.12E+00 0.5 -2206.0597896351 14 OT CG 0.12E+00 1.0 0.00015863 -2206.0598067069 -7.70E-03 - OT LS 0.13E+00 0.5 -2206.0641295097 15 OT CG 0.13E+00 1.0 0.00012637 -2206.0641802846 -4.37E-03 - OT LS 0.13E+00 0.5 -2206.0669240137 16 OT CG 0.13E+00 1.0 0.00010326 -2206.0669243774 -2.74E-03 - OT LS 0.12E+00 0.5 -2206.0686448574 17 OT CG 0.12E+00 1.0 0.00008619 -2206.0686512907 -1.73E-03 - OT LS 0.12E+00 0.5 -2206.0697817358 18 OT CG 0.12E+00 1.0 0.00007004 -2206.0697859141 -1.13E-03 - OT LS 0.14E+00 0.5 -2206.0706454623 19 OT CG 0.14E+00 1.0 0.00005932 -2206.0706646468 -8.79E-04 - OT LS 0.15E+00 0.5 -2206.0713375306 20 OT CG 0.15E+00 1.0 0.00005293 -2206.0713404964 -6.76E-04 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000875188368 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1669.51424474447276 Hartree energy: 2347.18978488306220 Exchange-correlation energy: -546.33953929338702 Total energy: -2206.07134049638762 outer SCF iter = 1 RMS gradient = 0.53E-04 energy = -2206.0713404964 ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 3.0 0.00008283 -2206.0718661835 -5.26E-04 - OT LS 0.20E+00 0.4 -2206.0730203477 2 OT CG 0.20E+00 1.0 0.00003640 -2206.0736838529 -1.82E-03 - OT LS 0.11E+00 0.4 -2206.0737537033 3 OT CG 0.11E+00 1.0 0.00001232 -2206.0738787266 -1.95E-04 - OT LS 0.11E+00 0.4 -2206.0739010006 4 OT CG 0.11E+00 1.0 0.00000558 -2206.0739010008 -2.23E-05 - OT LS 0.12E+00 0.4 -2206.0739058110 5 OT CG 0.12E+00 1.0 0.00000219 -2206.0739058245 -4.82E-06 - OT LS 0.12E+00 0.4 -2206.0739065581 6 OT CG 0.12E+00 1.0 0.00000088 -2206.0739065582 -7.34E-07 - OT LS 0.12E+00 0.4 -2206.0739066807 7 OT CG 0.12E+00 1.0 0.00000041 -2206.0739066809 -1.23E-07 - OT LS 0.11E+00 0.4 -2206.0739067050 8 OT CG 0.11E+00 1.0 0.00000016 -2206.0739067053 -2.43E-08 - OT LS 0.12E+00 0.4 -2206.0739067093 9 OT CG 0.12E+00 1.0 0.00000007 -2206.0739067093 -4.07E-09 *** SCF run converged in 9 steps *** Electronic density on regular grids: -1024.0000000001 -0.0000000001 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000001 Total charge density g-space grids: -0.0000000001 Overlap energy of the core charge distribution: 0.00000875188368 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1669.49724558713842 Hartree energy: 2347.19993171752913 Exchange-correlation energy: -546.33525318345869 Total energy: -2206.07390670932637 outer SCF iter = 2 RMS gradient = 0.69E-07 energy = -2206.0739067093 outer SCF loop converged in 2 iterations or 56 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.073906710120355 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.220607390671E+04 MD_INI| Kinetic energy [hartree] 0.545800624415E+00 MD_INI| Temperature [K] 300.000000 MD_INI| Cell volume [bohr^3] 2.581904499585E+04 MD_INI| Cell volume [ang^3] 3.825987683027E+03 MD_INI| Cell lengths [bohr] 2.95560726E+01 2.95560726E+01 2.95560726E+01 MD_INI| Cell lengths [ang] 1.56404000E+01 1.56404000E+01 1.56404000E+01 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 ------------------------- MD STEP: 1 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00021123 -2206.0664900790 -2.21E+03 - OT LS 0.15E+00 0.4 -2206.0733038022 2 OT CG 0.15E+00 1.0 0.00012518 -2206.0750945496 -8.60E-03 - OT LS 0.97E-01 0.4 -2206.0765356692 3 OT CG 0.97E-01 1.0 0.00003543 -2206.0770780043 -1.98E-03 - OT LS 0.12E+00 0.4 -2206.0772706961 4 OT CG 0.12E+00 1.0 0.00001298 -2206.0772797632 -2.02E-04 - OT LS 0.10E+00 0.4 -2206.0773009625 5 OT CG 0.10E+00 1.0 0.00000503 -2206.0773020056 -2.22E-05 - OT LS 0.11E+00 0.4 -2206.0773055541 6 OT CG 0.11E+00 1.0 0.00000179 -2206.0773055680 -3.56E-06 - OT LS 0.11E+00 0.4 -2206.0773060481 7 OT CG 0.11E+00 1.0 0.00000072 -2206.0773060499 -4.82E-07 - OT LS 0.11E+00 0.4 -2206.0773061239 8 OT CG 0.11E+00 1.0 0.00000029 -2206.0773061241 -7.42E-08 - OT LS 0.11E+00 0.4 -2206.0773061364 9 OT CG 0.11E+00 1.0 0.00000011 -2206.0773061364 -1.23E-08 - OT LS 0.12E+00 0.4 -2206.0773061382 10 OT CG 0.12E+00 1.0 0.00000005 -2206.0773061382 -1.86E-09 *** SCF run converged in 10 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000856214598 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1668.78147491042955 Hartree energy: 2347.70941947298343 Exchange-correlation energy: -546.13236950138253 Total energy: -2206.07730613824288 outer SCF iter = 1 RMS gradient = 0.45E-07 energy = -2206.0773061382 outer SCF loop converged in 1 iterations or 19 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.077306138548920 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.500000 MD| Conserved quantity [hartree] -0.220552804392E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 60.773832 60.773832 MD| Energy drift per atom [K] 0.511206717628E-01 0.000000000000E+00 MD| Potential energy [hartree] -0.220607730614E+04 -0.220607730614E+04 MD| Kinetic energy [hartree] 0.549262218499E+00 0.549262218499E+00 MD| Temperature [K] 301.902670 301.902670 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 526 ------------------------- MD STEP: 2 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00007059 -2206.0818937755 -2.21E+03 - OT LS 0.13E+00 0.4 -2206.0826164609 2 OT CG 0.13E+00 1.0 0.00003959 -2206.0827408341 -8.47E-04 - OT LS 0.11E+00 0.4 -2206.0829494342 3 OT CG 0.11E+00 1.0 0.00001092 -2206.0829597205 -2.19E-04 - OT LS 0.12E+00 0.4 -2206.0829787834 4 OT CG 0.12E+00 1.0 0.00000462 -2206.0829791919 -1.95E-05 - OT LS 0.99E-01 0.4 -2206.0829817839 5 OT CG 0.99E-01 1.0 0.00000160 -2206.0829819673 -2.78E-06 - OT LS 0.11E+00 0.4 -2206.0829823296 6 OT CG 0.11E+00 1.0 0.00000057 -2206.0829823321 -3.65E-07 - OT LS 0.11E+00 0.4 -2206.0829823784 7 OT CG 0.11E+00 1.0 0.00000023 -2206.0829823784 -4.63E-08 - OT LS 0.11E+00 0.4 -2206.0829823860 8 OT CG 0.11E+00 1.0 0.00000010 -2206.0829823860 -7.64E-09 *** SCF run converged in 8 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000808140944 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1666.97464767319548 Hartree energy: 2348.99719423528768 Exchange-correlation energy: -545.61899279350200 Total energy: -2206.08298238602856 outer SCF iter = 1 RMS gradient = 0.95E-07 energy = -2206.0829823860 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.082982387335960 MD| *************************************************************************** MD| Step number 2 MD| Time [fs] 1.000000 MD| Conserved quantity [hartree] -0.220552782993E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 12.781304 36.777568 MD| Energy drift per atom [K] 0.227089208463E+00 0.113544604232E+00 MD| Potential energy [hartree] -0.220608298239E+04 -0.220608014426E+04 MD| Kinetic energy [hartree] 0.555152455074E+00 0.552207336786E+00 MD| Temperature [K] 305.140245 303.521458 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 528 ------------------------- MD STEP: 3 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00003871 -2206.0927189752 -2.21E+03 - OT LS 0.13E+00 0.4 -2206.0929389005 2 OT CG 0.13E+00 1.0 0.00002203 -2206.0929807099 -2.62E-04 - OT LS 0.10E+00 0.4 -2206.0930368295 3 OT CG 0.10E+00 1.0 0.00000639 -2206.0930440696 -6.34E-05 - OT LS 0.12E+00 0.4 -2206.0930503516 4 OT CG 0.12E+00 1.0 0.00000256 -2206.0930505572 -6.49E-06 - OT LS 0.99E-01 0.4 -2206.0930513638 5 OT CG 0.99E-01 1.0 0.00000092 -2206.0930514074 -8.50E-07 - OT LS 0.11E+00 0.4 -2206.0930515262 6 OT CG 0.11E+00 1.0 0.00000033 -2206.0930515270 -1.20E-07 - OT LS 0.11E+00 0.4 -2206.0930515424 7 OT CG 0.11E+00 1.0 0.00000013 -2206.0930515424 -1.54E-08 - OT LS 0.11E+00 0.4 -2206.0930515449 8 OT CG 0.11E+00 1.0 0.00000005 -2206.0930515449 -2.50E-09 *** SCF run converged in 8 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000706621071 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1664.26576988120814 Hartree energy: 2350.92622076965426 Exchange-correlation energy: -544.84920967955122 Total energy: -2206.09305154489721 outer SCF iter = 1 RMS gradient = 0.53E-07 energy = -2206.0930515449 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.093051545307844 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 1.500000 MD| Conserved quantity [hartree] -0.220552790923E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 12.929982 28.828373 MD| Energy drift per atom [K] 0.161880747115E+00 0.129656651860E+00 MD| Potential energy [hartree] -0.220609305155E+04 -0.220608444669E+04 MD| Kinetic energy [hartree] 0.565142315833E+00 0.556518996469E+00 MD| Temperature [K] 310.631185 305.891367 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 536 ------------------------- MD STEP: 4 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 1024 Number of occupied orbitals: 512 Number of molecular orbitals: 512 Number of orbital functions: 5120 Number of independent orbital functions: 5120 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 1.6 0.00002603 -2206.1051076794 -2.21E+03 - OT LS 0.13E+00 0.4 -2206.1052068349 2 OT CG 0.13E+00 1.0 0.00001511 -2206.1052252232 -1.18E-04 - OT LS 0.97E-01 0.4 -2206.1052505398 3 OT CG 0.97E-01 1.0 0.00000447 -2206.1052543183 -2.91E-05 - OT LS 0.12E+00 0.4 -2206.1052573494 4 OT CG 0.12E+00 1.0 0.00000175 -2206.1052574653 -3.15E-06 - OT LS 0.97E-01 0.4 -2206.1052578351 5 OT CG 0.97E-01 1.0 0.00000066 -2206.1052578568 -3.92E-07 - OT LS 0.10E+00 0.4 -2206.1052579155 6 OT CG 0.10E+00 1.0 0.00000024 -2206.1052579158 -5.90E-08 - OT LS 0.11E+00 0.4 -2206.1052579237 7 OT CG 0.11E+00 1.0 0.00000010 -2206.1052579237 -7.90E-09 *** SCF run converged in 7 steps *** Electronic density on regular grids: -1024.0000000000 -0.0000000000 Core density on regular grids: 1024.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000000 Total charge density g-space grids: -0.0000000000 Overlap energy of the core charge distribution: 0.00000553046439 Self energy of the core charge distribution: -5676.43583958241925 Core Hamiltonian energy: 1660.94504790924952 Hartree energy: 2353.29059999142692 Exchange-correlation energy: -543.90507177243262 Total energy: -2206.10525792371118 outer SCF iter = 1 RMS gradient = 0.96E-07 energy = -2206.1052579237 outer SCF loop converged in 1 iterations or 13 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -2206.105257924987200 MD| *************************************************************************** MD| Step number 4 MD| Time [fs] 2.000000 MD| Conserved quantity [hartree] -0.220552839264E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 11.644240 24.532339 MD| Energy drift per atom [K] -0.235645796230E+00 0.383310398372E-01 MD| Potential energy [hartree] -0.220610525792E+04 -0.220608964950E+04 MD| Kinetic energy [hartree] 0.576865280541E+00 0.561605567487E+00 MD| Temperature [K] 317.074727 308.687207 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 538 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 32 x 32 7700742144 0.0% 100.0% 0.0% flops 32 x 32 x 320 8556380160 0.0% 100.0% 0.0% flops 22 x 32 x 32 9412018176 0.0% 100.0% 0.0% flops 64 x 32 x 32 128849018880 0.0% 100.0% 0.0% flops 9 x 9 x 32 336743433216 0.0% 100.0% 0.0% flops 9 x 22 x 32 423812302848 0.0% 100.0% 0.0% flops 22 x 9 x 32 424428060672 0.0% 100.0% 0.0% flops 22 x 22 x 32 534408855552 0.0% 100.0% 0.0% flops 64 x 32 x 320 816043786240 0.0% 100.0% 0.0% flops 9 x 32 x 9 1081654953984 0.0% 100.0% 0.0% flops 640 x 32 x 32 1100585369600 0.0% 100.0% 0.0% flops 22 x 32 x 9 1370452875264 0.0% 100.0% 0.0% flops 9 x 32 x 22 1370452875264 0.0% 100.0% 0.0% flops 22 x 32 x 22 1714974097408 0.0% 100.0% 0.0% flops 640 x 32 x 320 1825361100800 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 11.153436E+12 0.0% 100.0% 0.0% flops max/rank 88.703401E+09 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 632686464 0.0% 100.0% 0.0% number of processed stacks 5489248 0.0% 100.0% 0.0% average stack size 0.0 115.3 0.0 marketing flops 13.389561E+12 ------------------------------------------------------------------------------- # multiplications 1649 max memory usage/rank 1.925939E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 6121088 MPI messages size (bytes): total size 1.272510E+12 min size 0.000000E+00 max size 1.638400E+06 average size 207.889578E+03 MPI breakdown and total messages size (bytes): size <= 128 54624 0 128 < size <= 8192 1617056 13246922752 8192 < size <= 32768 921600 15099494400 32768 < size <= 131072 1306368 107017666560 131072 < size <= 4194304 2221440 1137146845200 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:301 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 128 Suggested: 121 256 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 16 12. MP_Allreduce 7836 8. MP_Alltoall 5328 27191. MP_ISend 103930 99375. MP_IRecv 103942 99395. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 41927989 27.64% 2 collocate ortho CPU 25716492 16.95% 0 collocate ortho CPU 23542976 15.52% 1 integrate ortho CPU 22091487 14.56% 2 integrate ortho CPU 14667335 9.67% 0 integrate ortho CPU 11867185 7.82% 3 collocate ortho CPU 6214365 4.10% 3 integrate ortho CPU 4177800 2.75% 4 integrate ortho CPU 497771 0.33% 4 collocate ortho CPU 486357 0.32% 0 collocate general CPU 245760 0.16% 1 integrate general CPU 245760 0.16% 5 integrate ortho CPU 19769 0.01% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 14 19 22357959 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 538 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4691 4885. MP_Allreduce 13395 969. MP_Sync 43 MP_Alltoall 2448 2892238. MP_SendRecv 31242 15360. MP_ISendRecv 17018 15360. MP_Wait 30008 MP_ISend 11040 227631. MP_IRecv 11040 228259. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H. Bungartz, H. Lederer. J. Phys. Condens. Matter 26, 213201 (2014). The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. https://doi.org/10.1088/0953-8984/26/21/213201 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.176 0.183 99.050 99.056 qs_mol_dyn_low 1 2.0 0.036 0.037 98.172 98.195 qs_forces 5 3.8 0.001 0.002 98.064 98.069 qs_energies 5 4.8 0.001 0.002 95.071 95.078 scf_env_do_scf 5 5.8 0.001 0.001 91.559 91.563 scf_env_do_scf_inner_loop 118 6.5 0.007 0.012 83.909 83.914 velocity_verlet 4 3.0 0.010 0.010 52.859 52.862 dbcsr_multiply_generic 1649 12.2 0.069 0.075 36.765 36.898 rebuild_ks_matrix 123 8.4 0.001 0.001 34.504 34.650 qs_ks_build_kohn_sham_matrix 123 9.4 0.038 0.042 34.503 34.649 qs_ks_update_qs_env 124 7.5 0.002 0.003 32.148 32.277 multiply_cannon 1649 13.2 0.127 0.141 31.488 32.022 multiply_cannon_loop 1649 14.2 0.147 0.162 30.746 31.354 qs_scf_new_mos 118 7.5 0.001 0.001 30.081 30.254 qs_scf_loop_do_ot 118 8.5 0.001 0.001 30.080 30.253 ot_scf_mini 118 9.5 0.003 0.004 28.204 28.332 qs_rho_update_rho_low 123 7.6 0.001 0.001 25.333 25.358 calculate_rho_elec 123 8.6 0.041 0.049 25.332 25.357 mp_waitall_1 203656 16.2 19.624 22.255 19.624 22.255 multiply_cannon_metrocomm3 26384 15.2 0.061 0.067 16.766 19.279 fft_wrap_pw1pw2 1592 12.5 0.039 0.053 14.851 15.442 fft_wrap_pw1pw2_240 1022 14.0 0.672 0.751 13.862 14.385 grid_collocate_task_list 123 9.6 13.543 14.257 13.543 14.257 sum_up_and_integrate 67 10.3 0.008 0.009 13.589 13.612 integrate_v_rspace 67 11.3 0.003 0.004 13.530 13.561 fft3d_ps 1592 14.5 4.447 5.273 12.109 12.949 qs_vxc_create 123 10.4 0.004 0.005 12.311 12.485 ot_mini 118 10.5 0.001 0.001 11.859 12.012 density_rs2pw 123 9.6 0.007 0.008 10.882 11.456 multiply_cannon_multrec 26384 15.2 9.529 10.197 9.536 10.203 xc_pw_derive 570 13.4 0.006 0.007 9.169 9.815 xc_vxc_pw_create 67 11.3 0.077 0.106 8.916 9.082 mp_alltoall_z22v 1592 16.5 6.308 8.392 6.308 8.392 xc_rho_set_and_dset_create 123 12.4 0.160 0.218 7.342 7.689 init_scf_loop 6 6.7 0.000 0.001 7.635 7.636 transfer_rs2pw 497 10.6 0.012 0.015 6.862 7.418 grid_integrate_task_list 67 12.3 6.813 7.063 6.813 7.063 apply_preconditioner_dbcsr 68 12.5 0.000 0.000 6.585 6.716 apply_single 68 13.5 0.000 0.000 6.585 6.716 ot_new_cg_direction 62 11.5 0.001 0.002 6.412 6.413 potential_pw2rs 67 12.3 0.004 0.005 6.112 6.137 qs_ot_get_derivative 62 11.5 0.001 0.001 5.388 5.530 mp_waitany 11040 13.4 4.321 5.465 4.321 5.465 multiply_cannon_metrocomm4 24735 15.2 0.057 0.063 3.400 4.993 xc_pw_divergence 67 12.3 0.002 0.002 4.552 4.992 transfer_pw2rs 273 13.2 0.006 0.009 4.924 4.930 mp_irecv_dv 61719 15.9 3.367 4.928 3.367 4.928 x_to_yz 626 16.1 0.549 0.715 3.879 4.530 qs_ot_get_p 124 10.4 0.001 0.002 4.054 4.416 transfer_rs2pw_240 128 11.5 1.599 1.927 3.777 4.375 yz_to_x 396 15.9 0.242 0.370 3.043 4.261 prepare_preconditioner 6 7.7 0.000 0.000 4.230 4.260 make_preconditioner 6 8.7 0.000 0.000 4.230 4.260 xc_exc_calc 56 11.5 0.017 0.021 3.390 3.416 make_m2s 3298 13.2 0.042 0.049 3.115 3.252 make_images 3298 14.2 0.090 0.099 2.749 2.850 transfer_pw2rs_240 72 14.0 1.267 1.378 2.750 2.837 init_scf_run 5 5.8 0.004 0.004 2.727 2.727 scf_env_initial_rho_setup 5 6.8 0.000 0.001 2.723 2.723 qs_ks_update_qs_env_forces 5 4.8 0.000 0.000 2.624 2.643 qs_ot_get_derivative_taylor 43 12.8 0.001 0.001 2.217 2.343 qs_ot_get_orbitals 118 10.5 0.000 0.000 2.303 2.335 mp_sum_l 7816 13.3 1.691 2.313 1.691 2.313 make_full_single_inverse 6 9.7 0.001 0.001 2.108 2.139 make_full_inverse_cholesky 6 9.7 0.000 0.000 2.048 2.058 wfi_extrapolate 5 7.8 0.001 0.001 2.043 2.044 calculate_dm_sparse 123 9.5 0.001 0.001 1.965 2.038 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-07 03:11:48.450 ***** ** *** *** ** PROGRAM RAN ON nid001137 ** **** ****** PROGRAM RAN BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 206589 **** ** ******* ** PROGRAM STOPPED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/1/3295760759903020 srun: Received task exit notification for 128 tasks of StepId=8187231.0 (status=0x0000). srun: nid001137: tasks 0-127: Completed section_end:1791335509:step_script section_start:1791335509:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791335511:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ BENCHMARK CP2K 2 EIGER NODES ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 18.10.0 (ac71f4d8) on f7t-runner hY7owqPdK, system ID: s_74699fm6qt6b section_start:1791335517:prepare_executor Preparing the "custom" executor Getting an allocation for this job on eiger. This may take some time... Submitting job to eiger with nodehour accounting on "g90". All SBATCH options are: ['#SBATCH --constraint=mc', '#SBATCH --cpus-per-task=1', '#SBATCH --hint=nomultithread', '#SBATCH --nodes=2', '#SBATCH --time=30', '#SBATCH -vv', '#SBATCH --account=g90'] Submitted job successfully to SLURM queue. Waiting for job to start. jobid=8187234 directory=/ritom/scratch/cscs/mkrack/gitlab-runner/firecrest/16985084710 Job is not pending anymore. Allocated node(s): nid[001331,001860] It took 213 seconds to allocate a job. Using Custom executor with driver Firecrest runner - Mode: container-runner v0.4.0... Using image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 export SLURM_CONSTRAINT=mc export SLURM_CPUS_PER_TASK=1 export SRUN_CPUS_PER_TASK=1 export SLURM_DEBUG=1 export SLURM_HINT=nomultithread export SLURM_JOB_NUM_NODES=2 export SLURM_MPI_TYPE=pmi2 export SLURM_NTASKS_PER_NODE=128 export SLURM_TIMELIMIT=30 Using login credentials when pulling from container registry Login Succeeded! Container image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 exists already at /ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs section_end:1791335736:prepare_executor section_start:1791335736:prepare_script Preparing environment Running on nid001331... section_end:1791335738:prepare_script section_start:1791335738:get_sources Getting source from Git repository Skipping Git repository setup Skipping Git checkout Skipping Git submodules setup section_end:1791335740:get_sources section_start:1791335740:step_script Executing "step_script" stage of the job script WARNING: Starting with version 17.0 the 'build_script' stage will be replaced with 'step_script': https://gitlab.com/groups/gitlab-org/-/epics/6112 Using container engine description: image = '/ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs' mounts = ["/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020:/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020", "/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192:/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192"] workdir = '/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020' writable = true entrypoint = true annotations.com.hooks.cxi.enabled = 'true' >>>> srun --chdir=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020 --jobid=8187234 --environment=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020/ce_16985084710.toml /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020/script_ff915f23-7492-494a-9ff8-6e5948382bc4 srun: defined options srun: -------------------- -------------------- srun: chdir : /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/1/3295760759903020 srun: constraint : mc srun: cpus-per-task : 1 srun: hint : nomultithread srun: jobid : 8187234 srun: mpi : pmi2 srun: nodes : 2 srun: ntasks-per-node : 128 srun: time : 00:30:00 srun: verbose : 1 srun: -------------------- -------------------- srun: end of defined options srun: jobid 8187234: nodes(2):`nid[001331,001860]', cpu counts: 128(x2) srun: Implicitly setting --exact, because -c/--cpus-per-task given. srun: CpuBindType=threads,one_thread srun: launching StepId=8187234.0 on host nid001331, 128 tasks: [0-127] srun: launching StepId=8187234.0 on host nid001860, 128 tasks: [128-255] srun: Node nid001860, 128 tasks started srun: Node nid001331, 128 tasks started $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 87 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 256 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-10-07 03:15:50.068 ***** ** *** *** ** PROGRAM STARTED ON nid001331 ** **** ****** PROGRAM STARTED BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 58199 **** ** ******* ** PROGRAM STARTED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/1/3295760759903020 CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft CP2K| gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace dee CP2K| epmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mc CP2K| ctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc h CP2K| hdf5 trexio libfci libsmeagol greenx openpmd CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-10-07 00:41:59 CP2K| Program compiled on CP2K| Program compiled with GCC version 15.2.0 CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/install/share/cp2k/data CP2K| Input file name /opt/cp2k/benchmarks/CI/H2O-512_md.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-512_md GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 256 GLOBAL| Number of distributed systems (nodes) 2 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 256M GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 263018096 263018096 527259080 395138588 MEMORY| MemFree 212606948 212606948 476350720 344478834 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 7594568 7516900 7594568 7555734 MEMORY| Slab 4382804 4382804 4726264 4554534 MEMORY| SReclaimable 593836 558284 593836 576060 MEMORY| MemLikelyFree 220795352 220795352 484425904 352610628 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 1536 - Shell sets: 3072 - Shells: 9216 - Primitive Cartesian functions: 10752 - Cartesian basis functions: 21504 - Spherical basis functions: 20480 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 3 No outer loop optimization step_size 5.00E-01 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 4 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-512_md-pos-1.xyz MD_PAR| Velocities 1 H2O-512_md-vel-1.xyz MD_PAR| Energies 1 H2O-512_md-1.ener MD_PAR| Dump 20 H2O-512_md-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.12011925703E+09 6.17734003456E+09 6.32378668800E+09 ROT| x 0.229702356692 0.883899672739 0.407379670409 ROT| y 0.711719446246 0.132949289019 -0.689768016354 ROT| z 0.663846561462 -0.448381372362 0.598549820611 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 1536 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 4605 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 12.9 0.00784834 -8491.4080998738 -8.49E+03 - OT LS 0.16E+00 2.1 -8646.1668529302 2 OT CG 0.16E+00 4.5 0.00691373 -8693.0613763556 -2.02E+02 - OT LS 0.79E-01 2.1 -8689.2458698746 3 OT CG 0.79E-01 4.6 0.00703236 -8742.0060881731 -4.89E+01 - OT LS 0.39E-01 2.2 -8740.6832285561 4 OT CG 0.39E-01 4.6 0.00373709 -8776.5335324167 -3.45E+01 - OT LS 0.12E+00 2.2 -8795.5046832233 5 OT CG 0.12E+00 4.6 0.00203795 -8809.4629639216 -3.29E+01 - OT LS 0.85E-01 2.1 -8815.2715349927 6 OT CG 0.85E-01 4.4 0.00119824 -8816.3306765370 -6.87E+00 - OT LS 0.12E+00 2.1 -8819.6245095869 7 OT CG 0.12E+00 4.4 0.00082081 -8819.8691525735 -3.54E+00 - OT LS 0.12E+00 2.1 -8821.5144625280 8 OT CG 0.12E+00 4.4 0.00063229 -8821.5134356803 -1.64E+00 - OT LS 0.12E+00 2.1 -8822.5009113934 9 OT CG 0.12E+00 4.4 0.00046262 -8822.5010377110 -9.88E-01 - OT LS 0.12E+00 2.1 -8823.0472492870 10 OT CG 0.12E+00 4.4 0.00036500 -8823.0473740796 -5.46E-01 - OT LS 0.12E+00 2.1 -8823.3872672560 11 OT CG 0.12E+00 4.4 0.00030144 -8823.3874298743 -3.40E-01 - OT LS 0.12E+00 2.1 -8823.6124038148 12 OT CG 0.12E+00 4.5 0.00024096 -8823.6126607999 -2.25E-01 - OT LS 0.13E+00 2.1 -8823.7681627378 13 OT CG 0.13E+00 4.4 0.00019138 -8823.7688443026 -1.56E-01 - OT LS 0.13E+00 2.1 -8823.8655794949 14 OT CG 0.13E+00 4.4 0.00015683 -8823.8656616902 -9.68E-02 - OT LS 0.12E+00 2.1 -8823.9269324220 15 OT CG 0.12E+00 4.5 0.00013101 -8823.9272547579 -6.16E-02 - OT LS 0.12E+00 2.1 -8823.9696295925 16 OT CG 0.12E+00 4.4 0.00010066 -8823.9696378727 -4.24E-02 - OT LS 0.13E+00 2.1 -8823.9963133516 17 OT CG 0.13E+00 4.4 0.00007512 -8823.9964184189 -2.68E-02 - OT LS 0.13E+00 2.1 -8824.0113197555 18 OT CG 0.13E+00 4.4 0.00005976 -8824.0113197247 -1.49E-02 - OT LS 0.12E+00 2.1 -8824.0205770953 19 OT CG 0.12E+00 4.4 0.00004865 -8824.0205810688 -9.26E-03 - OT LS 0.13E+00 2.1 -8824.0267962604 20 OT CG 0.13E+00 4.4 0.00003967 -8824.0267975001 -6.22E-03 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00003500745177 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6672.85169087593385 Hartree energy: 9392.54036015239762 Exchange-correlation energy: -2183.67552520624213 Total energy: -8824.02679750013704 outer SCF iter = 1 RMS gradient = 0.40E-04 energy = -8824.0267975001 ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 17.5 0.00005700 -8824.0310058772 -4.21E-03 - OT LS 0.19E+00 1.5 -8824.0395541173 2 OT CG 0.19E+00 3.9 0.00002598 -8824.0436213074 -1.26E-02 - OT LS 0.10E+00 1.5 -8824.0440311689 3 OT CG 0.10E+00 3.9 0.00000883 -8824.0450421243 -1.42E-03 - OT LS 0.11E+00 1.5 -8824.0452202375 4 OT CG 0.11E+00 3.9 0.00000369 -8824.0452214820 -1.79E-04 - OT LS 0.11E+00 1.5 -8824.0452515082 5 OT CG 0.11E+00 3.8 0.00000152 -8824.0452515591 -3.01E-05 - OT LS 0.99E-01 1.5 -8824.0452563232 6 OT CG 0.99E-01 3.9 0.00000066 -8824.0452563435 -4.78E-06 - OT LS 0.10E+00 1.5 -8824.0452572789 7 OT CG 0.10E+00 3.8 0.00000030 -8824.0452572804 -9.37E-07 - OT LS 0.10E+00 1.5 -8824.0452574658 8 OT CG 0.10E+00 3.9 0.00000013 -8824.0452574659 -1.85E-07 - OT LS 0.10E+00 1.5 -8824.0452575035 9 OT CG 0.10E+00 3.9 0.00000006 -8824.0452575035 -3.76E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -4096.0000000009 -0.0000000009 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000009 Total charge density g-space grids: -0.0000000009 Overlap energy of the core charge distribution: 0.00003500745177 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6672.63873378418157 Hartree energy: 9392.69974905795243 Exchange-correlation energy: -2183.64041702337636 Total energy: -8824.04525750346875 outer SCF iter = 2 RMS gradient = 0.61E-07 energy = -8824.0452575035 outer SCF loop converged in 2 iterations or 56 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.045257511697855 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.882404525751E+04 MD_INI| Kinetic energy [hartree] 0.218747769838E+01 MD_INI| Temperature [K] 300.000000 MD_INI| Cell volume [bohr^3] 1.037187315243E+05 MD_INI| Cell volume [ang^3] 1.536953010365E+04 MD_INI| Cell lengths [bohr] 4.69842608E+01 4.69842608E+01 4.69842608E+01 MD_INI| Cell lengths [ang] 2.48630000E+01 2.48630000E+01 2.48630000E+01 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 ------------------------- MD STEP: 1 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.2 0.00010074 -8824.0027690667 -8.82E+03 - OT LS 0.14E+00 1.5 -8824.0270627377 2 OT CG 0.14E+00 3.9 0.00006262 -8824.0324727170 -2.97E-02 - OT LS 0.88E-01 1.5 -8824.0372840252 3 OT CG 0.88E-01 3.9 0.00001929 -8824.0397320926 -7.26E-03 - OT LS 0.11E+00 1.5 -8824.0405483746 4 OT CG 0.11E+00 3.9 0.00000777 -8824.0405771704 -8.45E-04 - OT LS 0.91E-01 1.5 -8824.0406874909 5 OT CG 0.91E-01 3.9 0.00000295 -8824.0406918526 -1.15E-04 - OT LS 0.97E-01 1.5 -8824.0407095167 6 OT CG 0.97E-01 3.8 0.00000114 -8824.0407096036 -1.78E-05 - OT LS 0.94E-01 1.5 -8824.0407121462 7 OT CG 0.94E-01 3.9 0.00000048 -8824.0407121497 -2.55E-06 - OT LS 0.94E-01 1.5 -8824.0407125964 8 OT CG 0.94E-01 3.9 0.00000019 -8824.0407125965 -4.47E-07 - OT LS 0.94E-01 1.5 -8824.0407126716 9 OT CG 0.94E-01 3.9 0.00000008 -8824.0407126716 -7.52E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00003462373467 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6670.51467221591793 Hartree energy: 9394.22199674123112 Exchange-correlation energy: -2183.03405792282592 Total energy: -8824.04071267161635 outer SCF iter = 1 RMS gradient = 0.79E-07 energy = -8824.0407126716 outer SCF loop converged in 1 iterations or 17 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.040712683921811 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.500000 MD| Conserved quantity [hartree] -0.882185708234E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 258.063790 258.063790 MD| Energy drift per atom [K] 0.143387268381E+00 0.000000000000E+00 MD| Potential energy [hartree] -0.882404071268E+04 -0.882404071268E+04 MD| Kinetic energy [hartree] 0.218363033902E+01 0.218363033902E+01 MD| Temperature [K] 299.472357 299.472357 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 814 ------------------------- MD STEP: 2 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.1 0.00003480 -8824.0515019730 -8.82E+03 - OT LS 0.12E+00 1.5 -8824.0541968883 2 OT CG 0.12E+00 3.9 0.00002036 -8824.0545181545 -3.02E-03 - OT LS 0.99E-01 1.5 -8824.0553494826 3 OT CG 0.99E-01 3.9 0.00000622 -8824.0553823420 -8.64E-04 - OT LS 0.11E+00 1.5 -8824.0554679152 4 OT CG 0.11E+00 3.9 0.00000284 -8824.0554682338 -8.59E-05 - OT LS 0.93E-01 1.5 -8824.0554837203 5 OT CG 0.93E-01 3.9 0.00000102 -8824.0554840040 -1.58E-05 - OT LS 0.94E-01 1.5 -8824.0554860548 6 OT CG 0.94E-01 3.9 0.00000040 -8824.0554860549 -2.05E-06 - OT LS 0.90E-01 1.5 -8824.0554863604 7 OT CG 0.90E-01 3.9 0.00000016 -8824.0554863608 -3.06E-07 - OT LS 0.95E-01 1.5 -8824.0554864139 8 OT CG 0.95E-01 3.9 0.00000007 -8824.0554864140 -5.32E-08 *** SCF run converged in 8 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00003269698470 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6664.05572663914427 Hartree energy: 9398.82736404222487 Exchange-correlation energy: -2181.19525146267097 Total energy: -8824.05548641399218 outer SCF iter = 1 RMS gradient = 0.69E-07 energy = -8824.0554864140 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.055486423563707 MD| *************************************************************************** MD| Step number 2 MD| Time [fs] 1.000000 MD| Conserved quantity [hartree] -0.882185647334E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 53.627209 155.845500 MD| Energy drift per atom [K] 0.268588053797E+00 0.134294026898E+00 MD| Potential energy [hartree] -0.882405548642E+04 -0.882404809955E+04 MD| Kinetic energy [hartree] 0.219901308387E+01 0.219132171144E+01 MD| Temperature [K] 301.582012 300.527184 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 814 ------------------------- MD STEP: 3 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.1 0.00001877 -8824.0942609430 -8.82E+03 - OT LS 0.12E+00 1.6 -8824.0950564232 2 OT CG 0.12E+00 3.9 0.00001121 -8824.0951648977 -9.04E-04 - OT LS 0.93E-01 1.5 -8824.0953845197 3 OT CG 0.93E-01 3.9 0.00000356 -8824.0954094041 -2.45E-04 - OT LS 0.11E+00 1.5 -8824.0954371542 4 OT CG 0.11E+00 3.9 0.00000157 -8824.0954375743 -2.82E-05 - OT LS 0.91E-01 1.5 -8824.0954421426 5 OT CG 0.91E-01 3.9 0.00000057 -8824.0954422650 -4.69E-06 - OT LS 0.95E-01 1.5 -8824.0954429143 6 OT CG 0.95E-01 3.9 0.00000022 -8824.0954429157 -6.51E-07 - OT LS 0.91E-01 1.6 -8824.0954430101 7 OT CG 0.91E-01 3.9 0.00000009 -8824.0954430104 -9.47E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00002855245855 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6653.95581433327061 Hartree energy: 9406.01452050647458 Exchange-correlation energy: -2178.32244807288453 Total energy: -8824.09544301035749 outer SCF iter = 1 RMS gradient = 0.92E-07 energy = -8824.0954430104 outer SCF loop converged in 1 iterations or 13 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.095443026973953 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 1.500000 MD| Conserved quantity [hartree] -0.882185726251E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 48.869634 120.186878 MD| Energy drift per atom [K] 0.106347804269E+00 0.124978619355E+00 MD| Potential energy [hartree] -0.882409544303E+04 -0.882406388071E+04 MD| Kinetic energy [hartree] 0.223818051366E+01 0.220694131218E+01 MD| Temperature [K] 306.953600 302.669323 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 814 ------------------------- MD STEP: 4 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.0 0.00001247 -8824.1449979416 -8.82E+03 - OT LS 0.12E+00 1.6 -8824.1453472518 2 OT CG 0.12E+00 3.9 0.00000760 -8824.1453926635 -3.95E-04 - OT LS 0.90E-01 1.5 -8824.1454889640 3 OT CG 0.90E-01 3.9 0.00000248 -8824.1455018857 -1.09E-04 - OT LS 0.10E+00 1.5 -8824.1455150662 4 OT CG 0.10E+00 3.9 0.00000108 -8824.1455153220 -1.34E-05 - OT LS 0.89E-01 1.5 -8824.1455174452 5 OT CG 0.89E-01 3.9 0.00000041 -8824.1455175133 -2.19E-06 - OT LS 0.92E-01 1.5 -8824.1455178317 6 OT CG 0.92E-01 3.9 0.00000016 -8824.1455178321 -3.19E-07 - OT LS 0.88E-01 1.5 -8824.1455178810 7 OT CG 0.88E-01 3.9 0.00000007 -8824.1455178812 -4.90E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00002250875117 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6641.34063617839547 Hartree energy: 9414.99017549555538 Exchange-correlation energy: -2174.73299373418013 Total energy: -8824.14551788115568 outer SCF iter = 1 RMS gradient = 0.70E-07 energy = -8824.1455178812 outer SCF loop converged in 1 iterations or 13 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.145517890243354 MD| *************************************************************************** MD| Step number 4 MD| Time [fs] 2.000000 MD| Conserved quantity [hartree] -0.882185942952E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 49.417983 102.494654 MD| Energy drift per atom [K] -0.339150923158E+00 0.894623372677E-02 MD| Potential energy [hartree] -0.882414551789E+04 -0.882408429001E+04 MD| Kinetic energy [hartree] 0.228608836938E+01 0.222672807648E+01 MD| Temperature [K] 313.523887 305.382964 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 814 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 32 x 32 471104225280 0.0% 100.0% 0.0% flops 32 x 32 x 1280 523449139200 0.0% 100.0% 0.0% flops 22 x 32 x 32 575794053120 0.0% 100.0% 0.0% flops 9 x 9 x 128 7639699783680 0.0% 100.0% 0.0% flops 128 x 128 x 128 8005819039744 0.0% 100.0% 0.0% flops 9 x 22 x 128 10309206859776 0.0% 100.0% 0.0% flops 22 x 9 x 128 10328636178432 0.0% 100.0% 0.0% flops 22 x 22 x 128 13996562595840 0.0% 100.0% 0.0% flops 9 x 32 x 9 22372612521984 0.0% 100.0% 0.0% flops 9 x 32 x 22 30776442200064 0.0% 100.0% 0.0% flops 22 x 32 x 9 30776442200064 0.0% 100.0% 0.0% flops 22 x 32 x 22 42103078780928 0.0% 100.0% 0.0% flops 128 x 128 x 1280 50508815400960 0.0% 100.0% 0.0% flops 1280 x 128 x 128 68032281968640 0.0% 100.0% 0.0% flops 1280 x 128 x 1280 113387136614400 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 409.807082E+12 0.0% 100.0% 0.0% flops max/rank 1.624013E+12 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 11464401536 0.0% 100.0% 0.0% number of processed stacks 19178400 0.0% 100.0% 0.0% average stack size 0.0 597.8 0.0 marketing flops 831.952345E+12 ------------------------------------------------------------------------------- # multiplications 1599 max memory usage/rank 3.678396E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 12280320 MPI messages size (bytes): total size 15.495062E+12 min size 0.000000E+00 max size 13.107200E+06 average size 1.261780E+06 MPI breakdown and total messages size (bytes): size <= 128 113760 0 128 < size <= 8192 0 0 8192 < size <= 32768 1440 47185920 32768 < size <= 131072 5145600 674444083200 131072 < size <= 4194304 5955840 7806438604800 4194304 < size <= 16777216 1063680 7014132196800 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 16 12. MP_Allreduce 7598 8. MP_Alltoall 5200 148061. MP_ISend 102288 594142. MP_IRecv 102288 593769. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 161695108 27.51% 2 collocate ortho CPU 99302346 16.89% 0 collocate ortho CPU 90821409 15.45% 1 integrate ortho CPU 85343253 14.52% 2 integrate ortho CPU 56862325 9.67% 0 integrate ortho CPU 45792259 7.79% 3 collocate ortho CPU 23953993 4.07% 3 integrate ortho CPU 16249973 2.76% 0 collocate general CPU 1966080 0.33% 1 integrate general CPU 1966080 0.33% 4 integrate ortho CPU 1952357 0.33% 4 collocate ortho CPU 1876106 0.32% 5 integrate ortho CPU 78816 0.01% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 14 41 22365833 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 814 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4431 6159. MP_Allreduce 12728 2631. MP_Sync 43 MP_Alltoall 2374 5529691. MP_SendRecv 60690 34816. MP_ISendRecv 33150 34816. MP_Wait 51922 MP_comm_split 39 MP_ISend 16892 216146. MP_IRecv 16892 214800. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.243 0.248 411.606 411.629 qs_mol_dyn_low 1 2.0 0.030 0.033 410.044 410.087 qs_forces 5 3.8 0.005 0.005 409.882 409.905 qs_energies 5 4.8 0.002 0.007 401.725 401.771 scf_env_do_scf 5 5.8 0.001 0.001 387.860 387.881 scf_env_do_scf_inner_loop 114 6.5 0.008 0.013 334.870 334.889 velocity_verlet 4 3.0 0.004 0.007 210.441 210.453 dbcsr_multiply_generic 1599 12.2 0.140 0.151 192.443 194.227 qs_scf_new_mos 114 7.5 0.001 0.002 188.771 189.526 qs_scf_loop_do_ot 114 8.5 0.001 0.002 188.770 189.524 ot_scf_mini 114 9.5 0.004 0.005 171.848 172.673 multiply_cannon 1599 13.2 0.219 0.246 161.580 167.366 multiply_cannon_loop 1599 14.2 0.452 0.528 157.422 161.580 multiply_cannon_multrec 25584 15.2 94.589 103.548 94.606 103.562 rebuild_ks_matrix 119 8.4 0.001 0.002 96.651 97.089 qs_ks_build_kohn_sham_matrix 119 9.4 0.040 0.048 96.649 97.088 qs_ks_update_qs_env 120 7.5 0.002 0.004 90.120 90.532 ot_mini 114 10.5 0.002 0.003 82.705 83.231 mp_waitall_1 265286 16.1 61.573 75.003 61.573 75.003 qs_rho_update_rho_low 119 7.6 0.001 0.002 65.585 65.665 calculate_rho_elec 119 8.6 0.088 0.129 65.584 65.664 init_scf_loop 6 6.7 0.000 0.001 52.914 52.918 fft_wrap_pw1pw2 1542 12.5 0.050 0.064 45.638 47.338 qs_ot_get_derivative 60 11.5 0.001 0.001 45.717 46.396 fft_wrap_pw1pw2_240 990 14.0 1.724 1.973 43.589 44.912 prepare_preconditioner 6 7.7 0.000 0.000 41.934 42.007 make_preconditioner 6 8.7 0.000 0.000 41.934 42.007 grid_collocate_task_list 119 9.6 35.070 41.394 35.070 41.394 multiply_cannon_metrocomm1 25584 15.2 0.161 0.184 32.455 40.673 fft3d_ps 1542 14.5 14.603 18.067 37.427 40.437 qs_ot_get_p 120 10.4 0.001 0.002 38.844 39.963 apply_preconditioner_dbcsr 66 12.5 0.000 0.000 37.888 38.995 apply_single 66 13.5 0.000 0.001 37.887 38.995 qs_vxc_create 119 10.4 0.006 0.009 36.914 37.346 ot_new_cg_direction 60 11.5 0.002 0.003 36.454 36.456 density_rs2pw 119 9.6 0.008 0.011 27.755 34.841 sum_up_and_integrate 65 10.3 0.006 0.008 33.352 33.411 integrate_v_rspace 65 11.3 0.003 0.004 33.229 33.320 make_full_inverse_cholesky 6 9.7 0.000 0.001 31.060 31.278 xc_pw_derive 552 13.4 0.009 0.010 28.581 29.724 xc_vxc_pw_create 65 11.3 0.143 0.236 26.580 26.975 multiply_cannon_metrocomm3 25584 15.2 0.104 0.117 16.696 25.320 transfer_rs2pw 481 10.5 0.016 0.024 15.896 23.221 xc_rho_set_and_dset_create 119 12.4 0.301 0.460 21.616 23.154 mp_alltoall_z22v 1542 16.5 18.329 22.964 18.329 22.964 make_m2s 3198 13.2 0.084 0.131 21.285 22.430 qs_ot_p2m_diag 39 11.0 0.034 0.038 22.232 22.255 multiply_cannon_metrocomm4 23985 15.2 0.102 0.118 10.449 21.207 mp_irecv_dv 65243 15.6 12.649 21.177 12.649 21.177 cp_dbcsr_syevd 39 12.0 0.004 0.005 21.159 21.163 cp_fm_syevd 39 13.0 0.000 0.001 20.986 21.010 cp_fm_redistribute_end 39 14.0 10.487 20.939 10.503 20.943 cp_fm_syevd_base 39 14.0 10.409 20.844 10.409 20.844 qs_ot_get_orbitals 114 10.5 0.001 0.001 20.243 20.679 make_images 3198 14.2 0.276 0.324 18.295 19.194 qs_ot_get_derivative_taylor 41 12.8 0.002 0.002 18.360 18.850 calculate_dm_sparse 119 9.5 0.001 0.002 17.725 18.747 grid_integrate_task_list 65 12.3 16.950 18.434 16.950 18.434 cp_fm_cholesky_invert 6 10.7 16.721 16.745 16.721 16.745 mp_waitany 16892 13.4 9.054 16.650 9.054 16.650 transfer_rs2pw_240 124 11.5 1.599 3.110 7.516 15.141 xc_pw_divergence 65 12.3 0.003 0.004 13.923 14.611 x_to_yz 606 16.1 2.401 3.447 12.294 14.262 potential_pw2rs 65 12.3 0.005 0.006 13.799 13.875 cp_fm_cholesky_decompose 12 10.4 11.606 11.624 11.606 11.624 make_images_data 3198 15.2 0.055 0.083 9.766 11.556 yz_to_x 384 15.9 0.807 1.024 8.965 11.373 init_scf_run 5 5.8 0.001 0.001 10.573 10.574 scf_env_initial_rho_setup 5 6.8 0.003 0.006 10.572 10.573 xc_exc_calc 54 11.5 0.039 0.055 10.328 10.386 transfer_pw2rs 265 13.2 0.006 0.009 10.265 10.313 hybrid_alltoall_any 3198 16.2 0.253 3.928 7.996 10.237 make_full_single_inverse 6 9.7 0.001 0.001 9.819 9.889 qs_ot_get_derivative_diag 19 12.0 0.001 0.001 9.427 9.662 mp_sum_l 7578 13.3 7.313 8.969 7.313 8.969 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-07 03:22:46.177 ***** ** *** *** ** PROGRAM RAN ON nid001331 ** **** ****** PROGRAM RAN BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 58199 **** ** ******* ** PROGRAM STOPPED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/1/3295760759903020 srun: Received task exit notification for 128 tasks of StepId=8187234.0 (status=0x0000). srun: nid001860: tasks 128-255: Completed srun: Received task exit notification for 128 tasks of StepId=8187234.0 (status=0x0000). srun: nid001331: tasks 0-127: Completed section_end:1791336167:step_script section_start:1791336167:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791336169:cleanup_file_variables Job succeeded ╔══════════════════════════════════════════════════════════════════════════════════════════════════╗ ║ BENCHMARK CP2K 2 EIGER NODES ELPA ║ ╚══════════════════════════════════════════════════════════════════════════════════════════════════╝ Running with gitlab-runner 18.10.0 (ac71f4d8) on f7t-runner hY7owqPdK, system ID: s_74699fmpmg9h section_start:1791335516:prepare_executor Preparing the "custom" executor Getting an allocation for this job on eiger. This may take some time... Submitting job to eiger with nodehour accounting on "g90". All SBATCH options are: ['#SBATCH --constraint=mc', '#SBATCH --cpus-per-task=1', '#SBATCH --hint=nomultithread', '#SBATCH --nodes=2', '#SBATCH --time=30', '#SBATCH -vv', '#SBATCH --account=g90'] Submitted job successfully to SLURM queue. Waiting for job to start. jobid=8187233 directory=/ritom/scratch/cscs/mkrack/gitlab-runner/firecrest/16985084711 Job is not pending anymore. Allocated node(s): nid[001137,001391] It took 9 seconds to allocate a job. Using Custom executor with driver Firecrest runner - Mode: container-runner v0.4.0... Using image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 export SLURM_CONSTRAINT=mc export SLURM_CPUS_PER_TASK=1 export SRUN_CPUS_PER_TASK=1 export SLURM_DEBUG=1 export SLURM_HINT=nomultithread export SLURM_JOB_NUM_NODES=2 export SLURM_MPI_TYPE=pmi2 export SLURM_NTASKS_PER_NODE=128 export SLURM_TIMELIMIT=30 Using login credentials when pulling from container registry Login Succeeded! Container image jfrog.svc.cscs.ch/docker-ci-ext/3546923033037693/cp2k_eiger:spack_psmp_62fc84e5 exists already at /ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs section_end:1791335529:prepare_executor section_start:1791335529:prepare_script Preparing environment Running on nid001137... section_end:1791335531:prepare_script section_start:1791335531:get_sources Getting source from Git repository Skipping Git repository setup Skipping Git checkout Skipping Git submodules setup section_end:1791335533:get_sources section_start:1791335533:step_script Executing "step_script" stage of the job script WARNING: Starting with version 17.0 the 'build_script' stage will be replaced with 'step_script': https://gitlab.com/groups/gitlab-org/-/epics/6112 Using container engine description: image = '/ritom/scratch/cscs/mkrack/.enroot-images/ci-27395e286693f984281986fc083bd79e021250712ce9ad57ea326f0b8fd46d10-x86_64.sqfs' mounts = ["/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020:/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020", "/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192:/ritom/scratch/cscs/mkrack/gitlab-runner/cache/hY7owqPdK/2920006192"] workdir = '/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020' writable = true entrypoint = true annotations.com.hooks.cxi.enabled = 'true' >>>> srun --chdir=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020 --jobid=8187233 --environment=/ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/ce_16985084711.toml /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020/script_3bc80022-36c7-405b-a275-86cd2fb1f53e srun: defined options srun: -------------------- -------------------- srun: chdir : /ritom/scratch/cscs/mkrack/gitlab-runner/f7t/0/3295760759903020 srun: constraint : mc srun: cpus-per-task : 1 srun: hint : nomultithread srun: jobid : 8187233 srun: mpi : pmi2 srun: nodes : 2 srun: ntasks-per-node : 128 srun: time : 00:30:00 srun: verbose : 1 srun: -------------------- -------------------- srun: end of defined options srun: jobid 8187233: nodes(2):`nid[001137,001391]', cpu counts: 128(x2) srun: Implicitly setting --exact, because -c/--cpus-per-task given. srun: CpuBindType=threads,one_thread srun: launching StepId=8187233.0 on host nid001137, 128 tasks: [0-127] srun: launching StepId=8187233.0 on host nid001391, 128 tasks: [128-255] srun: Node nid001391, 128 tasks started srun: Node nid001137, 128 tasks started $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp $ export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data $ export HDF5_DO_MPI_FILE_SYNC=0 $ export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} $ cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 87 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 256 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2026-10-07 03:12:24.404 ***** ** *** *** ** PROGRAM STARTED ON nid001137 ** **** ****** PROGRAM STARTED BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 212858 **** ** ******* ** PROGRAM STARTED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/0/3295760759903020 CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc libxc_gpu gauxc gauxc_mpi gauxc_onedft CP2K| gauxc_host skala elpa parallel scalapack mpi_f08 cosma ace dee CP2K| epmd libxs libxsmm plumed2 spglib openblas libdftd4 s_dftd3 mc CP2K| ctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc h CP2K| hdf5 trexio libfci libsmeagol greenx openpmd CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-10-07 00:41:59 CP2K| Program compiled on CP2K| Program compiled with GCC version 15.2.0 CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/install/share/cp2k/data CP2K| Input file name /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name GTH_BASIS_SETS GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-512_md GLOBAL| Run type MD GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ELPA GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Minimum number of eigenvectors for ELPA usage 64 GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library COSMA GLOBAL| All-to-all communication in single precision F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 256 GLOBAL| Number of distributed systems (nodes) 2 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) 256M GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 263018140 263018136 263018140 263018138 MEMORY| MemFree 212582148 212342032 212582148 212462090 MEMORY| Buffers 0 0 0 0 MEMORY| Cached 7584628 7530336 7584628 7557482 MEMORY| Slab 4268940 4268940 4632520 4450730 MEMORY| SReclaimable 582788 574040 582788 578414 MEMORY| MemLikelyFree 220749564 220446408 220749564 220597986 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 1536 - Shell sets: 3072 - Shells: 9216 - Primitive Cartesian functions: 10752 - Cartesian basis functions: 21504 - Spherical basis functions: 20480 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-07 max_scf 3 No outer loop optimization step_size 5.00E-01 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVE MD_PAR| Number of time steps 4 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 1 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 1 H2O-512_md-pos-1.xyz MD_PAR| Velocities 1 H2O-512_md-vel-1.xyz MD_PAR| Energies 1 H2O-512_md-1.ener MD_PAR| Dump 20 H2O-512_md-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 6.12011925703E+09 6.17734003456E+09 6.32378668800E+09 ROT| x 0.229702356692 0.883899672739 0.407379670409 ROT| y 0.711719446246 0.132949289019 -0.689768016354 ROT| z 0.663846561462 -0.448381372362 0.598549820611 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 1536 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 4605 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 0.0000000000 Extrapolation method: initial_guess Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 12.5 0.00784834 -8491.4080998738 -8.49E+03 - OT LS 0.16E+00 1.8 -8646.1668529302 2 OT CG 0.16E+00 4.2 0.00691373 -8693.0613763556 -2.02E+02 - OT LS 0.79E-01 1.8 -8689.2458698747 3 OT CG 0.79E-01 4.2 0.00703236 -8742.0060881731 -4.89E+01 - OT LS 0.39E-01 1.8 -8740.6832285561 4 OT CG 0.39E-01 4.2 0.00373709 -8776.5335324167 -3.45E+01 - OT LS 0.12E+00 1.8 -8795.5046832233 5 OT CG 0.12E+00 4.2 0.00203795 -8809.4629639216 -3.29E+01 - OT LS 0.85E-01 1.8 -8815.2715349927 6 OT CG 0.85E-01 4.2 0.00119824 -8816.3306765370 -6.87E+00 - OT LS 0.12E+00 1.8 -8819.6245095869 7 OT CG 0.12E+00 4.1 0.00082081 -8819.8691525735 -3.54E+00 - OT LS 0.12E+00 1.8 -8821.5144625280 8 OT CG 0.12E+00 4.1 0.00063229 -8821.5134356803 -1.64E+00 - OT LS 0.12E+00 1.8 -8822.5009113934 9 OT CG 0.12E+00 4.2 0.00046262 -8822.5010377110 -9.88E-01 - OT LS 0.12E+00 1.8 -8823.0472492870 10 OT CG 0.12E+00 4.1 0.00036500 -8823.0473740796 -5.46E-01 - OT LS 0.12E+00 1.8 -8823.3872672560 11 OT CG 0.12E+00 4.2 0.00030144 -8823.3874298743 -3.40E-01 - OT LS 0.12E+00 1.8 -8823.6124038148 12 OT CG 0.12E+00 4.2 0.00024096 -8823.6126607999 -2.25E-01 - OT LS 0.13E+00 1.8 -8823.7681627378 13 OT CG 0.13E+00 4.2 0.00019138 -8823.7688443026 -1.56E-01 - OT LS 0.13E+00 1.8 -8823.8655794949 14 OT CG 0.13E+00 4.2 0.00015683 -8823.8656616902 -9.68E-02 - OT LS 0.12E+00 1.8 -8823.9269324220 15 OT CG 0.12E+00 4.2 0.00013101 -8823.9272547580 -6.16E-02 - OT LS 0.12E+00 1.8 -8823.9696295925 16 OT CG 0.12E+00 4.1 0.00010066 -8823.9696378727 -4.24E-02 - OT LS 0.13E+00 1.8 -8823.9963133516 17 OT CG 0.13E+00 4.2 0.00007512 -8823.9964184189 -2.68E-02 - OT LS 0.13E+00 1.8 -8824.0113197555 18 OT CG 0.13E+00 4.2 0.00005976 -8824.0113197247 -1.49E-02 - OT LS 0.12E+00 1.8 -8824.0205770953 19 OT CG 0.12E+00 4.2 0.00004865 -8824.0205810688 -9.26E-03 - OT LS 0.13E+00 1.8 -8824.0267962604 20 OT CG 0.13E+00 4.2 0.00003967 -8824.0267975001 -6.22E-03 Leaving inner SCF loop after reaching 20 steps. Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00003500745177 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6672.85169087600116 Hartree energy: 9392.54036015235761 Exchange-correlation energy: -2183.67552520627305 Total energy: -8824.02679750014067 outer SCF iter = 1 RMS gradient = 0.40E-04 energy = -8824.0267975001 ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 17.2 0.00005700 -8824.0310058772 -4.21E-03 - OT LS 0.19E+00 1.5 -8824.0395541173 2 OT CG 0.19E+00 3.9 0.00002598 -8824.0436213074 -1.26E-02 - OT LS 0.10E+00 1.5 -8824.0440311689 3 OT CG 0.10E+00 3.8 0.00000883 -8824.0450421243 -1.42E-03 - OT LS 0.11E+00 1.5 -8824.0452202375 4 OT CG 0.11E+00 3.8 0.00000369 -8824.0452214820 -1.79E-04 - OT LS 0.11E+00 1.5 -8824.0452515082 5 OT CG 0.11E+00 3.8 0.00000152 -8824.0452515591 -3.01E-05 - OT LS 0.99E-01 1.5 -8824.0452563232 6 OT CG 0.99E-01 3.8 0.00000066 -8824.0452563435 -4.78E-06 - OT LS 0.10E+00 1.5 -8824.0452572789 7 OT CG 0.10E+00 3.8 0.00000030 -8824.0452572804 -9.37E-07 - OT LS 0.10E+00 1.5 -8824.0452574658 8 OT CG 0.10E+00 3.8 0.00000013 -8824.0452574659 -1.85E-07 - OT LS 0.10E+00 1.5 -8824.0452575035 9 OT CG 0.10E+00 3.9 0.00000006 -8824.0452575035 -3.76E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -4096.0000000009 -0.0000000009 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: -0.0000000009 Total charge density g-space grids: -0.0000000009 Overlap energy of the core charge distribution: 0.00003500745177 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6672.63873376824267 Hartree energy: 9392.69974907162941 Exchange-correlation energy: -2183.64041702111535 Total energy: -8824.04525750346875 outer SCF iter = 2 RMS gradient = 0.61E-07 energy = -8824.0452575035 outer SCF loop converged in 2 iterations or 56 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.045257511697855 MD_INI| MD initialization MD_INI| Potential energy [hartree] -0.882404525751E+04 MD_INI| Kinetic energy [hartree] 0.218747769838E+01 MD_INI| Temperature [K] 300.000000 MD_INI| Cell volume [bohr^3] 1.037187315243E+05 MD_INI| Cell volume [ang^3] 1.536953010365E+04 MD_INI| Cell lengths [bohr] 4.69842608E+01 4.69842608E+01 4.69842608E+01 MD_INI| Cell lengths [ang] 2.48630000E+01 2.48630000E+01 2.48630000E+01 MD_INI| Cell angles [deg] 9.00000000E+01 9.00000000E+01 9.00000000E+01 ------------------------- MD STEP: 1 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.1 0.00010074 -8824.0027690667 -8.82E+03 - OT LS 0.14E+00 1.5 -8824.0270627377 2 OT CG 0.14E+00 3.9 0.00006262 -8824.0324727170 -2.97E-02 - OT LS 0.88E-01 1.5 -8824.0372840252 3 OT CG 0.88E-01 3.8 0.00001929 -8824.0397320926 -7.26E-03 - OT LS 0.11E+00 1.5 -8824.0405483746 4 OT CG 0.11E+00 3.9 0.00000777 -8824.0405771704 -8.45E-04 - OT LS 0.91E-01 1.5 -8824.0406874909 5 OT CG 0.91E-01 3.8 0.00000295 -8824.0406918526 -1.15E-04 - OT LS 0.97E-01 1.5 -8824.0407095167 6 OT CG 0.97E-01 3.8 0.00000114 -8824.0407096036 -1.78E-05 - OT LS 0.94E-01 1.5 -8824.0407121462 7 OT CG 0.94E-01 3.9 0.00000048 -8824.0407121497 -2.55E-06 - OT LS 0.94E-01 1.6 -8824.0407125964 8 OT CG 0.94E-01 6.0 0.00000019 -8824.0407125964 -4.47E-07 - OT LS 0.94E-01 1.6 -8824.0407126716 9 OT CG 0.94E-01 4.1 0.00000008 -8824.0407126716 -7.52E-08 *** SCF run converged in 9 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00003462373467 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6670.51467222747851 Hartree energy: 9394.22199672972783 Exchange-correlation energy: -2183.03405792287867 Total energy: -8824.04071267161271 outer SCF iter = 1 RMS gradient = 0.79E-07 energy = -8824.0407126716 outer SCF loop converged in 1 iterations or 17 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.040712683918173 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.500000 MD| Conserved quantity [hartree] -0.882185708234E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 248.727431 248.727431 MD| Energy drift per atom [K] 0.143387265015E+00 0.000000000000E+00 MD| Potential energy [hartree] -0.882404071268E+04 -0.882404071268E+04 MD| Kinetic energy [hartree] 0.218363033900E+01 0.218363033900E+01 MD| Temperature [K] 299.472357 299.472357 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 804 ------------------------- MD STEP: 2 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.0 0.00003480 -8824.0515019732 -8.82E+03 - OT LS 0.12E+00 1.5 -8824.0541968884 2 OT CG 0.12E+00 3.9 0.00002036 -8824.0545181545 -3.02E-03 - OT LS 0.99E-01 1.5 -8824.0553494827 3 OT CG 0.99E-01 3.9 0.00000622 -8824.0553823421 -8.64E-04 - OT LS 0.11E+00 1.5 -8824.0554679152 4 OT CG 0.11E+00 3.9 0.00000284 -8824.0554682339 -8.59E-05 - OT LS 0.93E-01 1.5 -8824.0554837204 5 OT CG 0.93E-01 3.9 0.00000102 -8824.0554840041 -1.58E-05 - OT LS 0.94E-01 1.5 -8824.0554860549 6 OT CG 0.94E-01 3.9 0.00000040 -8824.0554860549 -2.05E-06 - OT LS 0.90E-01 1.5 -8824.0554863605 7 OT CG 0.90E-01 3.9 0.00000016 -8824.0554863609 -3.06E-07 - OT LS 0.95E-01 1.5 -8824.0554864140 8 OT CG 0.95E-01 3.9 0.00000007 -8824.0554864141 -5.32E-08 *** SCF run converged in 8 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00003269698469 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6664.05572665818363 Hartree energy: 9398.82736402541195 Exchange-correlation energy: -2181.19525146497426 Total energy: -8824.05548641407040 outer SCF iter = 1 RMS gradient = 0.69E-07 energy = -8824.0554864141 outer SCF loop converged in 1 iterations or 15 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.055486423643742 MD| *************************************************************************** MD| Step number 2 MD| Time [fs] 1.000000 MD| Conserved quantity [hartree] -0.882185647334E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 53.467672 151.097551 MD| Energy drift per atom [K] 0.268588050057E+00 0.134294025029E+00 MD| Potential energy [hartree] -0.882405548642E+04 -0.882404809955E+04 MD| Kinetic energy [hartree] 0.219901308393E+01 0.219132171146E+01 MD| Temperature [K] 301.582012 300.527184 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 807 ------------------------- MD STEP: 3 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.1 0.00001877 -8824.0942609430 -8.82E+03 - OT LS 0.12E+00 1.5 -8824.0950564233 2 OT CG 0.12E+00 3.9 0.00001121 -8824.0951648978 -9.04E-04 - OT LS 0.93E-01 1.5 -8824.0953845199 3 OT CG 0.93E-01 3.9 0.00000356 -8824.0954094042 -2.45E-04 - OT LS 0.11E+00 1.5 -8824.0954371544 4 OT CG 0.11E+00 3.9 0.00000157 -8824.0954375744 -2.82E-05 - OT LS 0.91E-01 1.5 -8824.0954421428 5 OT CG 0.91E-01 3.9 0.00000057 -8824.0954422652 -4.69E-06 - OT LS 0.95E-01 1.5 -8824.0954429144 6 OT CG 0.95E-01 3.9 0.00000022 -8824.0954429158 -6.51E-07 - OT LS 0.91E-01 1.5 -8824.0954430103 7 OT CG 0.91E-01 3.9 0.00000009 -8824.0954430105 -9.47E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00002855245855 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6653.95581443379524 Hartree energy: 9406.01452041686935 Exchange-correlation energy: -2178.32244808396536 Total energy: -8824.09544301051938 outer SCF iter = 1 RMS gradient = 0.92E-07 energy = -8824.0954430105 outer SCF loop converged in 1 iterations or 13 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.095443027137662 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 1.500000 MD| Conserved quantity [hartree] -0.882185726251E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 48.690975 116.962026 MD| Energy drift per atom [K] 0.106347807634E+00 0.124978619230E+00 MD| Potential energy [hartree] -0.882409544303E+04 -0.882406388071E+04 MD| Kinetic energy [hartree] 0.223818051384E+01 0.220694131226E+01 MD| Temperature [K] 306.953600 302.669323 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 813 ------------------------- MD STEP: 4 / 4 ------------------------- Extrapolation method: ASPC Number of electrons: 4096 Number of occupied orbitals: 2048 Number of molecular orbitals: 2048 Number of orbital functions: 20480 Number of independent orbital functions: 20480 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : CG : conjugate gradient Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Lattice FFT : OFF Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.80E-01 11.0 0.00001247 -8824.1449979419 -8.82E+03 - OT LS 0.12E+00 1.5 -8824.1453472520 2 OT CG 0.12E+00 3.9 0.00000760 -8824.1453926637 -3.95E-04 - OT LS 0.90E-01 1.5 -8824.1454889643 3 OT CG 0.90E-01 3.9 0.00000248 -8824.1455018860 -1.09E-04 - OT LS 0.10E+00 1.5 -8824.1455150665 4 OT CG 0.10E+00 3.9 0.00000108 -8824.1455153222 -1.34E-05 - OT LS 0.89E-01 1.5 -8824.1455174454 5 OT CG 0.89E-01 3.9 0.00000041 -8824.1455175135 -2.19E-06 - OT LS 0.92E-01 1.5 -8824.1455178319 6 OT CG 0.92E-01 3.9 0.00000016 -8824.1455178324 -3.19E-07 - OT LS 0.88E-01 1.5 -8824.1455178812 7 OT CG 0.88E-01 3.9 0.00000007 -8824.1455178814 -4.90E-08 *** SCF run converged in 7 steps *** Electronic density on regular grids: -4096.0000000000 0.0000000000 Core density on regular grids: 4096.0000000000 -0.0000000000 Total charge density on r-space grids: 0.0000000000 Total charge density g-space grids: 0.0000000000 Overlap energy of the core charge distribution: 0.00002250875117 Self energy of the core charge distribution: -22705.74335832967699 Core Hamiltonian energy: 6641.34063611323199 Hartree energy: 9414.99017554953025 Exchange-correlation energy: -2174.73299372321071 Total energy: -8824.14551788137396 outer SCF iter = 1 RMS gradient = 0.70E-07 energy = -8824.1455178814 outer SCF loop converged in 1 iterations or 13 steps ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -8824.145517890463452 MD| *************************************************************************** MD| Step number 4 MD| Time [fs] 2.000000 MD| Conserved quantity [hartree] -0.882185942952E+04 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 49.299306 100.046346 MD| Energy drift per atom [K] -0.339150908200E+00 0.894623737280E-02 MD| Potential energy [hartree] -0.882414551789E+04 -0.882408429001E+04 MD| Kinetic energy [hartree] 0.228608836967E+01 0.222672807661E+01 MD| Temperature [K] 313.523887 305.382964 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 818 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 32 x 32 471104225280 0.0% 100.0% 0.0% flops 32 x 32 x 1280 523449139200 0.0% 100.0% 0.0% flops 22 x 32 x 32 575794053120 0.0% 100.0% 0.0% flops 9 x 9 x 128 7639699783680 0.0% 100.0% 0.0% flops 128 x 128 x 128 8005819039744 0.0% 100.0% 0.0% flops 9 x 22 x 128 10309206859776 0.0% 100.0% 0.0% flops 22 x 9 x 128 10328636178432 0.0% 100.0% 0.0% flops 22 x 22 x 128 13996562595840 0.0% 100.0% 0.0% flops 9 x 32 x 9 22372612521984 0.0% 100.0% 0.0% flops 9 x 32 x 22 30776442200064 0.0% 100.0% 0.0% flops 22 x 32 x 9 30776442200064 0.0% 100.0% 0.0% flops 22 x 32 x 22 42103078780928 0.0% 100.0% 0.0% flops 128 x 128 x 1280 50508815400960 0.0% 100.0% 0.0% flops 1280 x 128 x 128 68032281968640 0.0% 100.0% 0.0% flops 1280 x 128 x 1280 113387136614400 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 409.807082E+12 0.0% 100.0% 0.0% flops max/rank 1.624013E+12 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 11464401536 0.0% 100.0% 0.0% number of processed stacks 19178400 0.0% 100.0% 0.0% average stack size 0.0 597.8 0.0 marketing flops 831.952345E+12 ------------------------------------------------------------------------------- # multiplications 1599 max memory usage/rank 3.408364E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 12280320 MPI messages size (bytes): total size 15.495062E+12 min size 0.000000E+00 max size 13.107200E+06 average size 1.261780E+06 MPI breakdown and total messages size (bytes): size <= 128 113760 0 128 < size <= 8192 0 0 8192 < size <= 32768 1440 47185920 32768 < size <= 131072 5145600 674444083200 131072 < size <= 4194304 5955840 7806438604800 4194304 < size <= 16777216 1063680 7014132196800 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 16 12. MP_Allreduce 7598 8. MP_Alltoall 5200 148061. MP_ISend 102288 594142. MP_IRecv 102288 593769. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 161695108 27.51% 2 collocate ortho CPU 99302346 16.89% 0 collocate ortho CPU 90821409 15.45% 1 integrate ortho CPU 85343253 14.52% 2 integrate ortho CPU 56862325 9.67% 0 integrate ortho CPU 45792259 7.79% 3 collocate ortho CPU 23953993 4.07% 3 integrate ortho CPU 16249973 2.76% 0 collocate general CPU 1966080 0.33% 1 integrate general CPU 1966080 0.33% 4 integrate ortho CPU 1952357 0.33% 4 collocate ortho CPU 1876106 0.32% 5 integrate ortho CPU 78816 0.01% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 14 41 22365765 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 818 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4431 6015. MP_Allreduce 12615 2653. MP_Sync 43 MP_Alltoall 2374 5529691. MP_SendRecv 60690 34816. MP_ISendRecv 33150 34816. MP_Wait 51922 MP_ISend 16892 216146. MP_IRecv 16892 214800. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H. Bungartz, H. Lederer. J. Phys. Condens. Matter 26, 213201 (2014). The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. https://doi.org/10.1088/0953-8984/26/21/213201 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 J. P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865-3868 (1996). Generalized gradient approximation made simple. https://doi.org/10.1103/PhysRevLett.77.3865 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.203 0.226 401.927 401.949 qs_mol_dyn_low 1 2.0 0.040 0.041 400.233 400.268 qs_forces 5 3.8 0.005 0.006 400.089 400.111 qs_energies 5 4.8 0.001 0.004 391.884 391.943 scf_env_do_scf 5 5.8 0.001 0.002 377.961 377.983 scf_env_do_scf_inner_loop 114 6.5 0.008 0.013 325.142 325.162 velocity_verlet 4 3.0 0.007 0.008 212.465 212.478 dbcsr_multiply_generic 1599 12.2 0.143 0.160 193.362 195.690 qs_scf_new_mos 114 7.5 0.001 0.002 179.134 179.822 qs_scf_loop_do_ot 114 8.5 0.001 0.001 179.132 179.820 multiply_cannon 1599 13.2 0.216 0.243 163.012 168.006 multiply_cannon_loop 1599 14.2 0.451 0.546 158.883 163.433 ot_scf_mini 114 9.5 0.004 0.005 162.225 162.944 multiply_cannon_multrec 25584 15.2 94.170 104.802 94.187 104.817 rebuild_ks_matrix 119 8.4 0.001 0.002 96.949 97.592 qs_ks_build_kohn_sham_matrix 119 9.4 0.041 0.050 96.948 97.590 qs_ks_update_qs_env 120 7.5 0.002 0.004 90.362 90.970 ot_mini 114 10.5 0.002 0.002 84.208 84.670 mp_waitall_1 265286 16.1 63.199 71.260 63.199 71.260 qs_rho_update_rho_low 119 7.6 0.001 0.002 65.333 65.531 calculate_rho_elec 119 8.6 0.087 0.128 65.332 65.530 init_scf_loop 6 6.7 0.000 0.001 52.737 52.741 qs_ot_get_derivative 60 11.5 0.001 0.001 47.262 47.857 fft_wrap_pw1pw2 1542 12.5 0.050 0.065 46.195 47.765 fft_wrap_pw1pw2_240 990 14.0 1.754 1.997 44.157 45.407 multiply_cannon_metrocomm1 25584 15.2 0.160 0.181 34.335 42.595 prepare_preconditioner 6 7.7 0.000 0.000 41.758 41.822 make_preconditioner 6 8.7 0.000 0.000 41.758 41.822 fft3d_ps 1542 14.5 14.841 18.165 37.856 40.557 grid_collocate_task_list 119 9.6 35.003 39.689 35.003 39.689 apply_preconditioner_dbcsr 66 12.5 0.000 0.000 37.861 39.145 apply_single 66 13.5 0.000 0.001 37.860 39.144 qs_vxc_create 119 10.4 0.005 0.008 37.394 37.811 ot_new_cg_direction 60 11.5 0.002 0.003 36.425 36.427 density_rs2pw 119 9.6 0.009 0.010 27.449 33.523 sum_up_and_integrate 65 10.3 0.006 0.008 33.079 33.117 integrate_v_rspace 65 11.3 0.003 0.005 32.954 33.023 make_full_inverse_cholesky 6 9.7 0.000 0.001 31.003 31.238 xc_pw_derive 552 13.4 0.009 0.010 29.008 30.077 qs_ot_get_p 120 10.4 0.001 0.002 28.041 29.079 xc_vxc_pw_create 65 11.3 0.144 0.225 26.950 27.356 multiply_cannon_metrocomm3 25584 15.2 0.105 0.120 16.606 26.759 xc_rho_set_and_dset_create 119 12.4 0.308 0.469 21.871 23.354 mp_alltoall_z22v 1542 16.5 18.453 22.625 18.453 22.625 make_m2s 3198 13.2 0.084 0.123 21.188 22.262 transfer_rs2pw 481 10.5 0.016 0.022 15.443 21.715 mp_irecv_dv 65243 15.6 12.740 21.696 12.740 21.696 qs_ot_get_orbitals 114 10.5 0.001 0.001 20.071 20.422 make_images 3198 14.2 0.269 0.317 18.170 19.148 calculate_dm_sparse 119 9.5 0.001 0.002 17.711 18.733 qs_ot_get_derivative_taylor 41 12.8 0.002 0.002 18.243 18.625 multiply_cannon_metrocomm4 23985 15.2 0.104 0.125 10.495 18.138 grid_integrate_task_list 65 12.3 16.768 17.930 16.768 17.930 cp_fm_cholesky_invert 6 10.7 16.655 16.680 16.655 16.680 mp_waitany 16892 13.4 8.479 14.821 8.479 14.821 xc_pw_divergence 65 12.3 0.003 0.004 14.133 14.812 x_to_yz 606 16.1 2.462 3.584 12.393 14.083 potential_pw2rs 65 12.3 0.005 0.006 13.908 13.979 transfer_rs2pw_240 124 11.5 1.683 2.974 7.200 13.562 qs_ot_p2m_diag 39 11.0 0.035 0.038 11.664 11.687 cp_fm_cholesky_decompose 12 10.4 11.555 11.566 11.555 11.566 make_images_data 3198 15.2 0.054 0.086 9.654 11.509 yz_to_x 384 15.9 0.826 1.108 9.074 11.279 cp_dbcsr_syevd 39 12.0 0.004 0.005 10.639 10.642 cp_fm_diag_elpa 39 13.0 0.001 0.002 10.501 10.523 init_scf_run 5 5.8 0.001 0.001 10.517 10.519 scf_env_initial_rho_setup 5 6.8 0.000 0.001 10.516 10.518 cp_fm_diag_elpa_base 39 14.0 10.458 10.482 10.488 10.491 xc_exc_calc 54 11.5 0.038 0.055 10.440 10.477 transfer_pw2rs 265 13.2 0.006 0.008 10.341 10.374 hybrid_alltoall_any 3198 16.2 0.257 4.092 7.930 10.158 make_full_single_inverse 6 9.7 0.001 0.001 9.684 9.746 qs_ot_get_derivative_diag 19 12.0 0.001 0.002 9.307 9.541 mp_sum_l 7578 13.3 6.930 8.306 6.930 8.306 wfi_extrapolate 5 7.8 0.001 0.001 8.070 8.071 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-10-07 03:19:09.794 ***** ** *** *** ** PROGRAM RAN ON nid001137 ** **** ****** PROGRAM RAN BY mkrack ***** ** ** ** ** PROGRAM PROCESS ID 212858 **** ** ******* ** PROGRAM STOPPED IN /ritom/scratch/cscs/mkrack/gitlab-run ner/f7t/0/3295760759903020 srun: Received task exit notification for 128 tasks of StepId=8187233.0 (status=0x0000). srun: nid001391: tasks 128-255: Completed srun: Received task exit notification for 128 tasks of StepId=8187233.0 (status=0x0000). srun: nid001137: tasks 0-127: Completed section_end:1791335951:step_script section_start:1791335951:cleanup_file_variables Cleaning up project directory and file based variables section_end:1791335953:cleanup_file_variables Job succeeded