StartDate: 2026-01-31 10:48:48+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: a709f7f1fc9a8641c231a60c0eebae1e3d491e83 CommitTime: 2026-01-31 07:25:48 +0100 CommitAuthor: Matthias Krack CommitSubject: Relax test tolerance #################### Building Image cp2k-spack-psmp-gcc10 #################### Dockerfile: /tools/docker/Dockerfile.test_spack_psmp-gcc10 Build-Path: / Build-Args: GIT_COMMIT_SHA=a709f7f1fc9a8641c231a60c0eebae1e3d491e83 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 409MB Step 1/23 : ARG BASE_IMAGE="ubuntu:24.04" Step 2/23 : FROM "${BASE_IMAGE}" AS build_cp2k 24.04: Pulling from library/ubuntu a3629ac5b9f4: Pulling fs layer a3629ac5b9f4: Verifying Checksum a3629ac5b9f4: Download complete a3629ac5b9f4: Pull complete Digest: sha256:cd1dba651b3080c3686ecf4e3c4220f026b521fb76978881737d24f200828b2b Status: Downloaded newer image for ubuntu:24.04 ---> 493218ed0f40 Step 3/23 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends bzip2 ca-certificates cmake g++-10 gcc-10 gfortran-10 git gnupg libssh-dev libssl-dev libtool libtool-bin lsb-release make ninja-build patch pkgconf python3 python3-dev python3-pip python3-venv unzip wget xxd xz-utils zstd && rm -rf /var/lib/apt/lists/* ---> Running in 2eaac72a9693 debconf: delaying package configuration, since apt-utils is not installed (Reading database ... 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Setting up python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Setting up libkeyutils1:amd64 (1.6.3-3build1) ... Setting up libgdbm6t64:amd64 (1.23-5.1build1) ... Setting up libgdbm-compat4t64:amd64 (1.23-5.1build1) ... Setting up libmagic-mgc (1:5.45-3build1) ... Setting up unzip (6.0-28ubuntu4.1) ... Setting up libbrotli1:amd64 (1.1.0-2build2) ... Setting up libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Setting up libuv1t64:amd64 (1.48.0-1.1build1) ... Setting up libmagic1t64:amd64 (1:5.45-3build1) ... Setting up binutils-common:amd64 (2.42-4ubuntu2.8) ... Setting up libpsl5t64:amd64 (0.21.2-1.1build1) ... Setting up libnghttp2-14:amd64 (1.59.0-1ubuntu0.2) ... Setting up linux-libc-dev:amd64 (6.8.0-94.96) ... Setting up libctf-nobfd0:amd64 (2.42-4ubuntu2.8) ... Setting up file (1:5.45-3build1) ... Setting up libgomp1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up bzip2 (1.0.8-5.1build0.1) ... Setting up xxd (2:9.1.0016-1ubuntu7.9) ... Setting up libsframe1:amd64 (2.42-4ubuntu2.8) ... Setting up ninja-build (1.11.1-2) ... Setting up libasan6:amd64 (11.5.0-1ubuntu1~24.04) ... Setting up libjansson4:amd64 (2.14-2build2) ... Setting up libkrb5support0:amd64 (1.20.1-6ubuntu2.6) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Setting up tzdata (2025b-0ubuntu0.24.04.1) ... 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 Configuring tzdata ------------------ Please select the geographic area in which you live. Subsequent configuration questions will narrow this down by presenting a list of cities, representing the time zones in which they are located. 1. Africa 4. Arctic 7. Australia 10. Pacific 2. America 5. Asia 8. Europe 11. Etc 3. Antarctica 6. Atlantic 9. Indian 12. Legacy Geographic area: Use of uninitialized value $_[1] in join or string at /usr/share/perl5/Debconf/DbDriver/Stack.pm line 112. Current default time zone: '/UTC' Local time is now: Sat Jan 31 10:49:35 UTC 2026. Universal Time is now: Sat Jan 31 10:49:35 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Use of uninitialized value $val in substitution (s///) at /usr/share/perl5/Debconf/Format/822.pm line 84, line 4. Use of uninitialized value $val in concatenation (.) or string at /usr/share/perl5/Debconf/Format/822.pm line 85, line 4. Setting up gcc-10-base:amd64 (10.5.0-4ubuntu2) ... Setting up autotools-dev (20220109.1) ... Setting up libpkgconf3:amd64 (1.8.1-2build1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... Setting up gcc-13-base:amd64 (13.3.0-6ubuntu2~24.04) ... Setting up make (4.3-4.1build2) ... Setting up libmpfr6:amd64 (4.2.1-1build1.1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build7) ... Setting up xz-utils (5.6.1+really5.4.5-1ubuntu0.2) ... 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) doesn't 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) doesn't 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) doesn't 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) doesn't 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) doesn't 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) doesn't 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) doesn't 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) doesn't 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) doesn't 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) doesn't exist Setting up perl-modules-5.38 (5.38.2-3.2ubuntu0.2) ... Setting up libquadmath0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libssl-dev:amd64 (3.0.13-0ubuntu3.7) ... Setting up libmpc3:amd64 (1.3.1-1build1.1) ... Setting up libatomic1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up patch (2.7.6-7build3) ... Setting up libjsoncpp25:amd64 (1.9.5-6build1) ... Setting up pkgconf-bin (1.8.1-2build1) ... Setting up libk5crypto3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-5ubuntu3.1) ... Setting up libgfortran5:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libubsan1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libicu74:amd64 (74.2-1ubuntu3.1) ... Setting up librhash0:amd64 (1.4.3-3build1) ... Setting up libcrypt-dev:amd64 (1:4.4.36-4build1) ... Setting up git-man (1:2.43.0-1ubuntu7.3) ... Setting up netbase (6.4) ... Setting up cmake-data (3.28.3-1build7) ... Setting up libkrb5-3:amd64 (1.20.1-6ubuntu2.6) ... Setting up libperl5.38t64:amd64 (5.38.2-3.2ubuntu0.2) ... Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... Setting up libbinutils:amd64 (2.42-4ubuntu2.8) ... Setting up lsb-release (12.0-2) ... Setting up libisl23:amd64 (0.26-3build1.1) ... Setting up libc-dev-bin (2.39-0ubuntu8.6) ... Setting up openssl (3.0.13-0ubuntu3.7) ... Setting up readline-common (8.2-4build1) ... Setting up libxml2:amd64 (2.9.14+dfsg-1.3ubuntu3.7) ... Setting up zstd (1.5.5+dfsg2-2build1.1) ... Setting up libcc1-0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libldap2:amd64 (2.6.7+dfsg-1~exp1ubuntu8.2) ... Setting up liblsan0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up cpp-10 (10.5.0-4ubuntu2) ... Setting up libitm1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... Setting up gnupg-utils (2.4.4-2ubuntu17.4) ... Setting up libtsan0:amd64 (11.5.0-1ubuntu1~24.04) ... Setting up libctf0:amd64 (2.42-4ubuntu2.8) ... Setting up wget (1.21.4-1ubuntu4.1) ... Setting up cpp-13-x86-64-linux-gnu (13.3.0-6ubuntu2~24.04) ... Setting up libgcc-10-dev:amd64 (10.5.0-4ubuntu2) ... Setting up pkgconf:amd64 (1.8.1-2build1) ... Setting up ca-certificates (20240203) ... 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 Updating certificates in /etc/ssl/certs... 146 added, 0 removed; done. Setting up perl (5.38.2-3.2ubuntu0.2) ... Setting up libgprofng0:amd64 (2.42-4ubuntu2.8) ... Setting up libgssapi-krb5-2:amd64 (1.20.1-6ubuntu2.6) ... Setting up libjs-sphinxdoc (7.2.6-6) ... Setting up libssh-4:amd64 (0.10.6-2ubuntu0.2) ... Setting up libreadline8t64:amd64 (8.2-4build1) ... Setting up gpgconf (2.4.4-2ubuntu17.4) ... Setting up libc6-dev:amd64 (2.39-0ubuntu8.6) ... Setting up libgfortran-10-dev:amd64 (10.5.0-4ubuntu2) ... Setting up libarchive13t64:amd64 (3.7.2-2ubuntu0.5) ... Setting up gpg (2.4.4-2ubuntu17.4) ... Setting up binutils-x86-64-linux-gnu (2.42-4ubuntu2.8) ... Setting up cpp-x86-64-linux-gnu (4:13.2.0-7ubuntu1) ... Setting up libstdc++-10-dev:amd64 (10.5.0-4ubuntu2) ... Setting up gpg-agent (2.4.4-2ubuntu17.4) ... Setting up libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.10) ... Setting up cpp-13 (13.3.0-6ubuntu2~24.04) ... Setting up libcurl4t64:amd64 (8.5.0-2ubuntu10.6) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1.3) ... Setting up python3.12 (3.12.3-1ubuntu0.10) ... Setting up gpgsm (2.4.4-2ubuntu17.4) ... Setting up libcurl3t64-gnutls:amd64 (8.5.0-2ubuntu10.6) ... Setting up binutils (2.42-4ubuntu2.8) ... Setting up liberror-perl (0.17029-2) ... Setting up libpython3.12t64:amd64 (3.12.3-1ubuntu0.10) ... Setting up dirmngr (2.4.4-2ubuntu17.4) ... Setting up libexpat1-dev:amd64 (2.6.1-2ubuntu0.3) ... Setting up keyboxd (2.4.4-2ubuntu17.4) ... Setting up git (1:2.43.0-1ubuntu7.3) ... Setting up gcc-10 (10.5.0-4ubuntu2) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg-3.1ubuntu2.1) ... Setting up cpp (4:13.2.0-7ubuntu1) ... Setting up gnupg (2.4.4-2ubuntu17.4) ... Setting up cmake (3.28.3-1build7) ... Setting up libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up g++-10 (10.5.0-4ubuntu2) ... Setting up python3.12-venv (3.12.3-1ubuntu0.10) ... Setting up libtool (2.4.7-7build1) ... Setting up python3 (3.12.3-0ubuntu2.1) ... running python rtupdate hooks for python3.12... running python post-rtupdate hooks for python3.12... Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.10) ... Setting up python3-wheel (0.42.0-2) ... Setting up libssh-dev:amd64 (0.10.6-2ubuntu0.2) ... Setting up python3-venv (3.12.3-0ubuntu2.1) ... Setting up gfortran-10 (10.5.0-4ubuntu2) ... Setting up python3.12-dev (3.12.3-1ubuntu0.10) ... Setting up python3-pkg-resources (68.1.2-2ubuntu1.2) ... Setting up libtool-bin (2.4.7-7build1) ... Setting up libpython3-dev:amd64 (3.12.3-0ubuntu2.1) ... Setting up python3-setuptools (68.1.2-2ubuntu1.2) ... Setting up python3-dev (3.12.3-0ubuntu2.1) ... Setting up python3-pip (24.0+dfsg-1ubuntu1.3) ... Processing triggers for libc-bin (2.39-0ubuntu8.6) ... Processing triggers for ca-certificates (20240203) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. ---> Removed intermediate container 2eaac72a9693 ---> f86d11cd4b3f Step 4/23 : RUN ln -sf /usr/bin/gcc-10 /usr/local/bin/gcc && ln -sf /usr/bin/g++-10 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-10 /usr/local/bin/gfortran ---> Running in 6982d17c0f91 ---> Removed intermediate container 6982d17c0f91 ---> c8521ad6f01b Step 5/23 : ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000" ---> Running in 531de3e40436 ---> Removed intermediate container 531de3e40436 ---> 2f40d194fa06 Step 6/23 : WORKDIR /opt ---> Running in 29b5c30ae820 ---> Removed intermediate container 29b5c30ae820 ---> 6116fbc33ba7 Step 7/23 : COPY . cp2k/ ---> 8d8a52180c72 Step 8/23 : WORKDIR /opt/cp2k ---> Running in 39c01009fe9e ---> Removed intermediate container 39c01009fe9e ---> 173cf9ef8f0e Step 9/23 : RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv psmp -mpi mpich" ---> Running in c6848849b682 make_cp2k.sh: Running script in sourcing mode make_cp2k.sh: All changes from this script will become effective within the current shell INFO: Using bash version 5.2.21(1)-release BUILD_DEPS = always BUILD_DEPS_ONLY = yes CMAKE_BUILD_TYPE = Release CP2K_VERSION = psmp DISABLE_LOCAL_CACHE = no INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PROCS = 32 (processes) RUN_TEST = no USE_EXTERNALS = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 Installing virtual environment for Python packages Installing boto3 module SPACK_CACHE = "gs://cp2k-spack-cache" spack-public [s ] https://mirror.spack.io Setting up local spack cache Adding Spack cache: gs://cp2k-spack-cache The Spack environment "cp2k_env" does NOT exist The Spack environment "cp2k_env" has been created The Spack environment "cp2k_env" has been activated Spack built-in repo already present ... skipping add ==> 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 ==> Added 2 new compilers to /opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env/spack.yaml gcc@10.5.0 gcc@10.5.0 ==> Compilers are defined in the following files: /opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env/spack.yaml ==> In environment cp2k_env ==> 38 root specs -- no arch / no compilers --------------------------------------- - adios2@2.10.2 - cmake@3.27: - cosma@2.7.0 - dbcsr@2.9.1 - deepmdkit@3.1.2 - dftd4@3.7.0 - dla-future@0.10.0 - dla-future-fortran@0.5.0 - elpa@2025.06.001 - fftw@3.3.10 - gcc@10: - gmake@4.2: - greenx@2.2 - hdf5@1.14.6 - libfabric@1.22.0 - libint@2.11.1 - libsmeagol@1.2 - libvdwxc@0.4.0 - libvori@220621 - libxc@7.0.0 - libxsmm@1.17-cp2k - mimic-mcl@3.0.0 - mpich@4.3.2 - netlib-scalapack@2.2.2 - ninja@1.10: - openblas@0.3.30 - openpmd-api@0.16.1 - pace@2025.12.4 - pexsi@2.0.0 - plumed@2.9.2 - py-torch@2.9.0 - python@3.11: - sirius@7.9.0 - spfft@1.1.1 - spglib@2.5.0 - spla@1.6.1 - tblite@0.5.0 - trexio@2.5.0 ==> Fetching https://ghcr.io/v2/spack/bootstrap-buildcache-v2.2/blobs/sha256:9cf62674ef82cfa5cbb156bae59f369346da800713d54336956371c80e71c6c3 ==> Fetching https://ghcr.io/v2/spack/bootstrap-buildcache-v2.2/blobs/sha256:cc238348fb1a3b70351d784ec61f7843d0cc9ca5de745ce98e6bea7cd00787ea ==> 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 38 specs: - k5spm5c adios2@2.10.2~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+zfp build_system=cmake build_type=Release generator=make patches:=5b56f4b,d854008 platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - doczdok ^c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - cdo6bxl ^lizard@2.1 build_system=makefile platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - bxxqoyc ^lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 3lmcah5 ^snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - cpbsuow ^compiler-wrapper@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - 5qm2sa5 ^gcc-runtime@10.5.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 [e] 4bfivdk ^glibc@2.39 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - jg3xdy5 ^libcatalyst@2.0.0~conduit~fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - jzdjibp ^libffi@3.5.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - ovot7n5 ^libpng@1.6.47~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - ctmtqaw ^mgard@compat-2023-12-09~cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release commit=d61d8c06c49a72b2e582cc02de88b7b27e1275d2 generator=make patches:=3c72d1d,4cbb01c,7137bcb platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - nhhaoc2 ^libarchive@3.8.0+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - azsbvpk ^lzo@2.10 build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - algdx46 ^sed@4.9 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - vc3vmj7 ^pkgconf@2.5.1 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - lns5oeb ^sz@2.1.12.5~examples~fortran~hdf5~ipo~netcdf+openmp~pastri~python~random_access+shared~stats~time_compression build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - jmdvw5d ^zfp@0.5.5~aligned~c~cuda~fasthash~fortran~ipo+openmp~profile~python+shared~strided~twoway+utilities bsws=64 build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - kml3v6i cmake@3.31.9~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - fs4le46 ^curl@8.15.0~gssapi~ldap~libidn2~librtmp~libssh~libssh2+nghttp2 build_system=autotools libs:=shared,static tls:=openssl platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - b27v6pw ^nghttp2@1.67.1 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - welgmuk ^ncurses@6.5-20250705~symlinks+termlib abi=none build_system=autotools patches:=7a351bc platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 2ufo2xv ^zlib@1.3.1+optimize+pic+shared build_system=makefile platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - p6aczwj cosma@2.7.0~apps~cuda~gpu_direct~ipo~profiling~rocm+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - kcnghjw ^costa@2.2.4~apps~benchmarks~ipo~profiling+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - jzbb752 dbcsr@2.9.1~cuda~cuda_arch_35_k20x~examples~ipo+mpi+mpi_f08~opencl+openmp~rocm+shared~tests build_system=cmake build_type=Release generator=ninja smm=libxsmm platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - j34b7iz ^py-fypp@3.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - 4jqjnft deepmdkit@3.1.2~build_testing+dp_using_c_api~ipo~jax~native_optimization+pytorch~tensorflow build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - hd6pdpe dftd4@3.7.0~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - ejppghp ^mctc-lib@0.3.2~ipo~json+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %fortran=gcc@10.5.0 - mzqa7oc ^jonquil@0.3.0~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %fortran=gcc@10.5.0 - hyogkhz ^toml-f@0.4.2~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %fortran=gcc@10.5.0 - ohrh5wg ^multicharge@0.3.1~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - cbzlf6a dla-future@0.10.0~cuda~doc~hdf5~ipo~miniapps~mpi_gpu_aware~rocm+scalapack+shared build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - lplnenn ^blaspp@2025.05.28~cuda~ipo+openmp~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - vup3qq2 ^lapackpp@2025.05.28~cuda~ipo~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - dinugkz ^pika@0.34.0~apex~cuda~examples~generic_coroutines~ipo+mpi~rocm~sanitizers+shared~stdexec~tracy~valgrind build_system=cmake build_type=Release cxxstd=17 generator=ninja malloc=mimalloc platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - d5i3yiw ^mimalloc@3.1.5~build_tests~debug_full~ipo~local_dynamic_tls+override+padding~secure~see_asm~show_errors~skip_collect_on_exit~use_cxx~xmalloc build_system=cmake build_type=Release generator=make libs:=object,shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - t6bb3ya ^spdlog@1.15.0~ipo+shared build_system=cmake build_type=Release generator=make patches:=5ed92f4,fd4cbb1,fdc325d platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - 5ibvhza ^umpire@2025.03.0~asan~backtrace+c~cuda~dev_benchmarks~device_alloc~deviceconst~examples+fmt_header_only~fortran~ipc_shmem~ipo+mpi~mpi3_shmem~numa~omptarget+openmp~rocm~sanitizer_tests+shared~sqlite_experimental~tools~werror build_system=cmake build_type=Release commit=1ed0669c57f041baa1f1070693991c3a7a43e7ee generator=make tests=none platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - l3ku5wc ^blt@0.7.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - q5trz2m ^camp@2025.03.0~cuda~ipo~omptarget+openmp~rocm~sycl~tests build_system=cmake build_type=Release commit=ee0a3069a7ae72da8bcea63c06260fad34901d43 generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - p7otx2i dla-future-fortran@0.5.0~ipo+shared~test build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - gltg4iq elpa@2025.06.001~autotune~cuda+mpi+openmp~rocm build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - 3gu5dx3 ^libtool@2.4.7 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - wcfcjh3 fftw@3.3.10+mpi+openmp~pfft_patches+shared build_system=autotools patches:=872cff9 precision:=double,float platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 [e] lp43ux5 gcc@10.5.0~binutils+bootstrap~graphite~nvptx~piclibs~profiled~strip build_system=autotools build_type=RelWithDebInfo languages:='c,c++,fortran' platform=linux os=ubuntu24.04 target=x86_64 - pqw3ige gmake@4.4.1~guile build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 65ziay3 greenx@2.2+ac+gmp~ipo~lbasis+minmax~paw+shared build_system=cmake build_type=Release generator=make patches:=6d591e2,96ab658 platform=linux os=ubuntu24.04 target=zen2 %cxx,fortran=gcc@10.5.0 - wttqcti ^gmp@6.3.0+cxx build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 4ylgtnq hdf5@1.14.6~cxx+fortran+hl~ipo~java~map+mpi+shared~subfiling~szip~threadsafe+tools api=default build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - ou7bgvn libfabric@1.22.0~cuda~debug~kdreg~level_zero~rocm~uring build_system=autotools fabrics:=sockets,tcp,udp platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - euzq6g7 libint@2.11.1~cxx~debug+fma+fortran~generic+shared build_system=autotools tune=cp2k-lmax-5 platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - nwp4bd5 ^autoconf@2.72 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 - 7wpt633 ^automake@1.16.5 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - do2cvlp ^boost@1.86.0~atomic~charconv~chrono~clanglibcpp~cobalt~container~context~contract~coroutine~date_time~debug~exception~fiber~filesystem~graph~graph_parallel~icu~iostreams~json~locale~log~math+mpi~mqtt5+multithreaded~nowide~numpy+pic~program_options~python~random~regex~serialization+shared~signals2~singlethreaded~stacktrace~system~taggedlayout~test~thread~timer~type_erasure~url~versionedlayout~wave build_system=generic cxxstd=17 patches:=a440f96 visibility=hidden platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 4rn7cig libsmeagol@1.2 build_system=makefile commit=fefed1bb4fceca584c3014debb169e8ed4ce1289 platform=linux os=ubuntu24.04 target=zen2 %fortran=gcc@10.5.0 - ji2wx5p libvdwxc@0.4.0+mpi~pfft build_system=autotools patches:=efe99ea platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - xow2gqc libvori@220621~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - um4chsl libxc@7.0.0~cuda+fortran~ipo+kxc~lxc+shared build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - uomcpjg ^perl@5.42.0+cpanm+opcode+open+shared+threads build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 5jdu5ff ^berkeley-db@18.1.40+cxx~docs+stl build_system=autotools patches:=26090f4,b231fcc platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - f2sgbgj libxsmm@1.17-cp2k~debug~generator~header-only~large_jit_buffer~shared blas=default build_system=makefile commit=e0c4a2389afba36c453233ad7de07bd92c715bec wrap=0 platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - 3v4lzom mimic-mcl@3.0.0~coverage+fortran~ipo+mpi_f08+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - i6vshxm mpich@4.3.2~argobots~cuda+fortran+hwloc+hydra~level_zero+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath~xpmem build_system=autotools datatype-engine=auto device=ch4 netmod=ofi pmi=default platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - ovznwzt ^findutils@4.10.0 build_system=autotools patches:=440b954 platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - ssusais ^hwloc@2.12.2~cairo~cuda~gl~level_zero~libudev+libxml2~nvml~opencl+pci~rocm build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - r2ohufd ^libpciaccess@0.17 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 6siwi2u ^util-macros@1.20.1 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 - vundi3u ^libxml2@2.13.5~http~ipo+pic~python+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - zfwl7vc ^yaksa@0.4~cuda~level_zero~rocm build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - cuh4wih netlib-scalapack@2.2.2~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - hlwz6qd ninja@1.13.0+re2c build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - e2zkgwi ^re2c@3.1~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - s6v2xia openblas@0.3.30~bignuma~consistent_fpcsr+dynamic_dispatch+fortran~ilp64+locking+pic+shared build_system=makefile symbol_suffix=none threads=openmp platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - uuan7hf openpmd-api@0.16.1+adios2+hdf5~ipo+mpi~python+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - dya3wxi ^nlohmann-json@3.12.0~ipo+multiple_headers build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - ybinsc5 ^toml11@4.3.0~ipo build_system=cmake build_type=Release cxx_std=17 generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - 5obzkxf pace@2025.12.4~ipo+pic~shared build_system=cmake build_type=Release commit=8d0483447e94d17e01cbc1826a88cae1d8c3aab6 generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - y7tycsp ^cnpy@master~ipo build_system=cmake build_type=Release commit=4e8810b1a8637695171ed346ce68f6984e585ef4 generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - sv7ntdx ^yaml-cpp@0.8.0~ipo+pic+shared~tests build_system=cmake build_type=Release generator=make patches:=0bb42be platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 5pordz7 pexsi@2.0.0+fortran~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - yq4vbjr ^parmetis@4.0.3~gdb~int64~ipo+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - rqdmtrr ^metis@5.1.0~gdb~int64~ipo~no_warning~real64+shared build_system=cmake build_type=Release generator=make patches:=4991da9,93a7903,b1225da platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - esyp7dx ^superlu-dist@7.2.0~cuda~int64~ipo+openmp+parmetis~rocm+shared build_system=cmake build_type=Release generator=make patches:=8da9e21 platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - 7ctw7st plumed@2.9.2+gsl+mpi+shared arrayfire=none build_system=autotools optional_modules:=all platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - o7xr64w ^gsl@2.8~external-cblas+pic+shared build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - m5plvkk ^m4@1.4.20+sigsegv build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 2k6kbon ^diffutils@3.12 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - o4yynvx ^libsigsegv@2.14 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 7dvycre ^py-cython@3.0.12 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - p3rzujk ^py-pip@25.1.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - lg6n3eu ^py-setuptools@80.9.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - ejpcvf4 ^py-wheel@0.45.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - 7epnjzk ^python@3.13.8+bz2+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~tkinter+uuid+zlib build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - ieafejo ^python-venv@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - 5dmes7b py-torch@2.9.0~caffe2~cuda~custom-protobuf~debug~distributed+fbgemm~kineto~metal~mkldnn+nnpack+numa+numpy+openmp+qnnpack~rocm~test~valgrind+xnnpack build_system=python_pip commit=0fabc3ba44823f257e70ce397d989c8de5e362c1 patches:=f4cd8de platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 6iewg3o ^binutils@2.45~debuginfod~gas~gprofng~headers~interwork~ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 3qzdyp2 ^cpuinfo@2025-03-21~ipo build_system=cmake build_type=Release commit=5e3d2445e6a84d9599bee2bf78edbb4d80865e1d generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - jqqt6rr ^eigen@5.0.0~ipo~nightly~rocm build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - vgqz4xk ^fp16@2020-05-14~ipo build_system=cmake build_type=Release commit=4dfe081cf6bcd15db339cf2680b9281b8451eeb3 generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - jrdfcl6 ^fxdiv@2020-04-17~ipo build_system=cmake build_type=Release commit=b408327ac2a15ec3e43352421954f5b1967701d1 generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - zjr3lth ^numactl@2.0.18 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - o7w75ny ^nvtx@3.2.1+python build_system=generic patches:=8f82f00 platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - hgdfyju ^py-cython@3.1.3 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - wprc3rw ^protobuf@3.13.0~ipo+shared build_system=cmake build_type=Release generator=make patches:=9b6dcfa platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - n3iya35 ^psimd@2020-05-17~ipo build_system=cmake build_type=Release commit=072586a71b55b7f8c584153d223e95687148a900 generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - xqd5ohe ^pthreadpool@2023-08-29~ipo build_system=cmake build_type=Release commit=4fe0e1e183925bf8cfa6aae24237e724a96479b8 generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - zbm2sfe ^py-filelock@3.19.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - x3fxuhw ^py-hatch-vcs@0.5.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - hzc6bh3 ^py-hatchling@1.27.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - vlahkxn ^py-pathspec@0.12.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - kwd2t2f ^py-pluggy@1.6.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - lgupamm ^py-trove-classifiers@2025.9.11.17 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - isfmyvx ^py-calver@2025.4.17 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - 27inxoz ^py-fsspec@2025.9.0~http build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - muabcc3 ^py-jinja2@3.1.6~i18n build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - z3koroj ^py-flit-core@3.12.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - k6o2av7 ^py-markupsafe@3.0.2 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 5xc6tgq ^py-networkx@3.5~default~extra build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - ikjqrj6 ^py-numpy@2.3.4 build_system=python_pip patches:=873745d platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - rqrmfhv ^py-meson-python@0.18.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 5jyuqjc ^py-pyproject-metadata@0.9.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - 6ry45me ^py-packaging@25.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - ws43m5l ^py-pip@25.1.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - jnbh54m ^py-protobuf@3.13.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 2g6m3dz ^py-pybind11@3.0.1+ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - hm4djtg ^py-scikit-build-core@0.11.5~pyproject build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - gqz3qhr ^py-pyyaml@6.0.3+libyaml build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - qt3gtzv ^libyaml@0.2.5 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - muvrahl ^py-requests@2.32.5~socks build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - anxm7os ^py-certifi@2025.7.14 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - 3phmfzn ^py-charset-normalizer@3.4.4 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - sct3not ^py-idna@3.10 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - n6c4jgh ^py-urllib3@2.5.0~brotli~socks build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - yrrymaa ^py-setuptools@79.0.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - r2geoji ^py-six@1.17.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - mqiohsh ^py-sympy@1.13.3 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - zbwvnwo ^py-mpmath@1.3.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - h2cng4h ^py-tqdm@4.67.1~notebook~telegram build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - 47hgq5b ^py-setuptools-scm@8.2.1+toml build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - wnjk7ls ^git@2.48.1+man+nls+perl+subtree~tcltk build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 5vk77el ^libidn2@2.3.7 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - wppdb5y ^libunistring@1.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - gw47qmf ^openssh@9.9p1+gssapi build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - m7n6wom ^krb5@1.21.3+shared build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - xefrw3w ^bison@3.8.2~color build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - jbbo6nj ^libedit@3.1-20240808 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - d4paxcd ^libxcrypt@4.4.38~obsolete_api build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - nyaitsg ^pcre2@10.44~ipo~jit+multibyte+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - zm44eh5 ^py-typing-extensions@4.14.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 - sy2pirf ^py-wheel@0.45.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - gy7zrzk ^python-venv@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - iqhkapr ^sleef@3.8~ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 3z57bin python@3.14.0+bz2+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~tkinter+uuid+zlib+zstd build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 5qf4ly4 ^bzip2@1.0.8~debug+pic+shared build_system=generic platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 67uadkp ^expat@2.7.3~ipo+libbsd+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - izerxyl ^libbsd@0.12.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - d5jjntx ^libmd@1.1.0 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - zy7j67w ^gdbm@1.25 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - g2kleoj ^gettext@0.23.1+bzip2+curses+git~libunistring+libxml2+pic+shared+tar+xz build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - 4u3n5f3 ^libiconv@1.18 build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 4d6rmxm ^tar@1.35 build_system=autotools zip=pigz platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - wrkmoiw ^pigz@2.8 build_system=makefile platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - nuo6cvx ^openssl@3.6.0~docs+shared build_system=generic certs=mozilla platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - va7e2gq ^ca-certificates-mozilla@2025-08-12 build_system=generic platform=linux os=ubuntu24.04 target=zen2 - de4bwb4 ^readline@8.3 build_system=autotools patches:=21f0a03 platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - mq67dbq ^sqlite@3.50.4+column_metadata+fts+rtree build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - kk7rteu ^util-linux-uuid@2.41 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - mgwixbm ^xz@5.6.3+pic build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c=gcc@10.5.0 - 3h4h7bq ^zstd@1.5.7~ipo+programs build_system=cmake build_type=Release compression:=none generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - gjdiacd sirius@7.9.0~apps~cuda~dftd3~dftd4~dlaf~elpa+fortran~ipo~magma+memory_pool~nlcglib~nvtx+openmp+profiler+pugixml~python~rocm~scalapack+shared~single_precision~tests~vcsqnm+vdwxc~wannier90 build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - l3bq7pg ^fmt@11.0.2~ipo+pic~shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - npzh3ay ^pugixml@1.14~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %cxx=gcc@10.5.0 - awy4owa 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=ubuntu24.04 target=zen2 %c,cxx=gcc@10.5.0 - bmwxwnu spglib@2.5.0+fortran~ipo+openmp~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - nb3zik7 spla@1.6.1~cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,cxx,fortran=gcc@10.5.0 - 5yh36cy tblite@0.5.0~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 - nvsdlfd ^meson@1.8.5 build_system=python_pip patches:=0f0b1bd platform=linux os=ubuntu24.04 target=zen2 - 2fbfkzz trexio@2.5.0+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 %c,fortran=gcc@10.5.0 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /4bfivdkeg4jj64esmnemhojxf5wlw2km # glibc@2.39 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 [+] /usr (external glibc-2.39-4bfivdkeg4jj64esmnemhojxf5wlw2km) ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /lp43ux5cqyzstbmy3khddnputz2ygni6 # gcc@10.5.0~binutils+bootstrap~graphite~nvptx~piclibs~profiled~strip build_system=autotools build_type=RelWithDebInfo languages:='c,c++,fortran' platform=linux os=ubuntu24.04 target=x86_64 [+] /usr/local (external gcc-10.5.0-lp43ux5cqyzstbmy3khddnputz2ygni6) /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /cpbsuow6nma4ib5tcxdpqkl3m2dkxher # compiler-wrapper@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1d/1d99705d8dd8b94d71d09511beb8fd4a8f0a7fe77d2c48576b9cc153e13ccf60 ==> Extracting compiler-wrapper-1.0-cpbsuow6nma4ib5tcxdpqkl3m2dkxher from binary cache ==> compiler-wrapper: Successfully installed compiler-wrapper-1.0-cpbsuow6nma4ib5tcxdpqkl3m2dkxher Search: 0.00s. Fetch: 0.67s. Install: 0.03s. Extract: 0.01s. Relocate: 0.01s. Total: 0.70s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/compiler-wrapper-1.0-cpbsuow6nma4ib5tcxdpqkl3m2dkxher ==> Installing compiler-wrapper-1.0-cpbsuow6nma4ib5tcxdpqkl3m2dkxher /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /va7e2gqvyidd5nxe4lcivknwrd76bsxl # ca-certificates-mozilla@2025-08-12 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/43/43b3af05f8b71b0cb0dbec3a6e32457d6bb9a8ceb56f26f08b491a39ed6ba2b7 ==> Extracting ca-certificates-mozilla-2025-08-12-va7e2gqvyidd5nxe4lcivknwrd76bsxl from binary cache ==> ca-certificates-mozilla: Successfully installed ca-certificates-mozilla-2025-08-12-va7e2gqvyidd5nxe4lcivknwrd76bsxl Search: 0.00s. Fetch: 0.70s. Install: 0.01s. Extract: 0.01s. Relocate: 0.00s. Total: 0.71s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/ca-certificates-mozilla-2025-08-12-va7e2gqvyidd5nxe4lcivknwrd76bsxl ==> Installing ca-certificates-mozilla-2025-08-12-va7e2gqvyidd5nxe4lcivknwrd76bsxl /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5qm2sa5rgmn6y3idt6wsxxirqspk2pvc # gcc-runtime@10.5.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ae/aeba988d6c8f5f73b2f13caa9864b68209a8b14e8619ec31b0def748e3532cb8 ==> Extracting gcc-runtime-10.5.0-5qm2sa5rgmn6y3idt6wsxxirqspk2pvc from binary cache ==> gcc-runtime: Successfully installed gcc-runtime-10.5.0-5qm2sa5rgmn6y3idt6wsxxirqspk2pvc Search: 0.00s. Fetch: 0.80s. Install: 0.28s. Extract: 0.28s. Relocate: 0.01s. Total: 1.09s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/gcc-runtime-10.5.0-5qm2sa5rgmn6y3idt6wsxxirqspk2pvc ==> Installing gcc-runtime-10.5.0-5qm2sa5rgmn6y3idt6wsxxirqspk2pvc /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /pqw3igeg4vec67l2jsvvoobr342bns6y # gmake@4.4.1~guile build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/12/12adbf89b98472d2971bf81642da6b52ea7f1f08e5eb1059d027ff0e1fa3616a ==> Extracting gmake-4.4.1-pqw3igeg4vec67l2jsvvoobr342bns6y from binary cache ==> gmake: Successfully installed gmake-4.4.1-pqw3igeg4vec67l2jsvvoobr342bns6y Search: 0.00s. Fetch: 0.74s. Install: 0.02s. Extract: 0.02s. Relocate: 0.00s. Total: 0.76s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/gmake-4.4.1-pqw3igeg4vec67l2jsvvoobr342bns6y ==> Installing gmake-4.4.1-pqw3igeg4vec67l2jsvvoobr342bns6y ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /2ufo2xvtg3uxicnzcyp7hulbbepcayp6 # zlib@1.3.1+optimize+pic+shared build_system=makefile platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c9/c94a0975d06a17d0d00552ca46fe0ecc3349cc1ae5646044b4450c79eba99e8c ==> Extracting zlib-1.3.1-2ufo2xvtg3uxicnzcyp7hulbbepcayp6 from binary cache ==> zlib: Successfully installed zlib-1.3.1-2ufo2xvtg3uxicnzcyp7hulbbepcayp6 Search: 0.00s. Fetch: 0.66s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.69s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/zlib-1.3.1-2ufo2xvtg3uxicnzcyp7hulbbepcayp6 ==> Installing zlib-1.3.1-2ufo2xvtg3uxicnzcyp7hulbbepcayp6 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /4u3n5f33d4kh5qkyi6vayyyts2pnwu3s # libiconv@1.18 build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c3/c39f3ff8a43d43269ec9306723cac32b1147fe35ffca870f0924abe69fe07896 ==> Extracting libiconv-1.18-4u3n5f33d4kh5qkyi6vayyyts2pnwu3s from binary cache ==> libiconv: Successfully installed libiconv-1.18-4u3n5f33d4kh5qkyi6vayyyts2pnwu3s Search: 0.00s. Fetch: 0.83s. Install: 0.18s. Extract: 0.07s. Relocate: 0.01s. Total: 1.02s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libiconv-1.18-4u3n5f33d4kh5qkyi6vayyyts2pnwu3s ==> Installing libiconv-1.18-4u3n5f33d4kh5qkyi6vayyyts2pnwu3s ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /6siwi2us4kwbgvu7h7tl4djom4m7xonu # util-macros@1.20.1 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b1/b170739836c472259c8d09a011d366124cd368462e2d438c606e59f54626a6e6 ==> Extracting util-macros-1.20.1-6siwi2us4kwbgvu7h7tl4djom4m7xonu from binary cache ==> util-macros: Successfully installed util-macros-1.20.1-6siwi2us4kwbgvu7h7tl4djom4m7xonu Search: 0.00s. Fetch: 0.63s. Install: 0.01s. Extract: 0.01s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/util-macros-1.20.1-6siwi2us4kwbgvu7h7tl4djom4m7xonu ==> Installing util-macros-1.20.1-6siwi2us4kwbgvu7h7tl4djom4m7xonu ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /mgwixbmmjw57mnnik5t575v2pe5mi6x3 # xz@5.6.3+pic build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/60/60238ddb0e7ace392894da90758973553e77e8a201725e2548e877054fe639f6 ==> Extracting xz-5.6.3-mgwixbmmjw57mnnik5t575v2pe5mi6x3 from binary cache ==> xz: Successfully installed xz-5.6.3-mgwixbmmjw57mnnik5t575v2pe5mi6x3 Search: 0.00s. Fetch: 0.71s. Install: 0.11s. Extract: 0.10s. Relocate: 0.01s. Total: 0.82s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/xz-5.6.3-mgwixbmmjw57mnnik5t575v2pe5mi6x3 ==> Installing xz-5.6.3-mgwixbmmjw57mnnik5t575v2pe5mi6x3 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /azsbvpkdcpm43srcls5gno5uhlcknjju # lzo@2.10 build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/84/848d3b25ae97396756c4c91a3a0f013a4b28570a82d0f8fda225f525fb7cffa8 ==> Extracting lzo-2.10-azsbvpkdcpm43srcls5gno5uhlcknjju from binary cache ==> lzo: Successfully installed lzo-2.10-azsbvpkdcpm43srcls5gno5uhlcknjju Search: 0.00s. Fetch: 0.68s. Install: 0.34s. Extract: 0.03s. Relocate: 0.01s. Total: 1.03s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/lzo-2.10-azsbvpkdcpm43srcls5gno5uhlcknjju ==> Installing lzo-2.10-azsbvpkdcpm43srcls5gno5uhlcknjju /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /o7xr64w27qyctjnp4hnyuu3yybxxzzkr # gsl@2.8~external-cblas+pic+shared build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/bc/bcbb69d092fa3fe59df4a6319aa0997fadc47ce203920cc02d1eca394de6c2e3 ==> Extracting gsl-2.8-o7xr64w27qyctjnp4hnyuu3yybxxzzkr from binary cache ==> gsl: Successfully installed gsl-2.8-o7xr64w27qyctjnp4hnyuu3yybxxzzkr Search: 0.00s. Fetch: 0.92s. Install: 0.52s. Extract: 0.41s. Relocate: 0.01s. Total: 1.44s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/gsl-2.8-o7xr64w27qyctjnp4hnyuu3yybxxzzkr ==> Installing gsl-2.8-o7xr64w27qyctjnp4hnyuu3yybxxzzkr /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5jdu5ff666rvemsesodvasepo76gghny # berkeley-db@18.1.40+cxx~docs+stl build_system=autotools patches:=26090f4,b231fcc platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9c/9cb4bf6ee82fb64e0cb60f54240a11f7b42837fd04520ea4a76698f232a7e983 ==> Extracting berkeley-db-18.1.40-5jdu5ff666rvemsesodvasepo76gghny from binary cache ==> berkeley-db: Successfully installed berkeley-db-18.1.40-5jdu5ff666rvemsesodvasepo76gghny Search: 0.00s. Fetch: 0.72s. Install: 0.11s. Extract: 0.10s. Relocate: 0.01s. Total: 0.84s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/berkeley-db-18.1.40-5jdu5ff666rvemsesodvasepo76gghny ==> Installing berkeley-db-18.1.40-5jdu5ff666rvemsesodvasepo76gghny /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jzdjibpxgq7jwrr5mfchqnchxkh7bbc6 # libffi@3.5.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cd/cd95f3f6a449b92e3fbe10722ead519fe41a374f204eb9ee58849f031f6c5637 ==> Extracting libffi-3.5.2-jzdjibpxgq7jwrr5mfchqnchxkh7bbc6 from binary cache ==> libffi: Successfully installed libffi-3.5.2-jzdjibpxgq7jwrr5mfchqnchxkh7bbc6 Search: 0.00s. Fetch: 0.67s. Install: 0.12s. Extract: 0.01s. Relocate: 0.11s. Total: 0.80s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libffi-3.5.2-jzdjibpxgq7jwrr5mfchqnchxkh7bbc6 ==> Installing libffi-3.5.2-jzdjibpxgq7jwrr5mfchqnchxkh7bbc6 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /qt3gtzvo5uww3jwhnizlcweuqob26v7w # libyaml@0.2.5 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/05/058d76677e8bab4920c10f97834f4346a87cfaca220caa989899532569170006 ==> Extracting libyaml-0.2.5-qt3gtzvo5uww3jwhnizlcweuqob26v7w from binary cache ==> libyaml: Successfully installed libyaml-0.2.5-qt3gtzvo5uww3jwhnizlcweuqob26v7w Search: 0.00s. Fetch: 0.73s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.77s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libyaml-0.2.5-qt3gtzvo5uww3jwhnizlcweuqob26v7w ==> Installing libyaml-0.2.5-qt3gtzvo5uww3jwhnizlcweuqob26v7w /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /s6v2xia5w3ub6vaak76zmow2s26a24pj # openblas@0.3.30~bignuma~consistent_fpcsr+dynamic_dispatch+fortran~ilp64+locking+pic+shared build_system=makefile symbol_suffix=none threads=openmp platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/12/12c5665010bce108f1b693020366a4e5181faaeab4125b64c7e4c6d6d43d1a62 ==> Extracting openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj from binary cache ==> openblas: Successfully installed openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj Search: 0.00s. Fetch: 0.95s. Install: 0.66s. Extract: 0.65s. Relocate: 0.01s. Total: 1.61s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj ==> Installing openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /d5jjntxp3ex5y4obwnpkj5iay7bxa75v # libmd@1.1.0 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/84/845057a7d18f22654cba2cdd5bec83a52428387e4af8a6a6bfea6863780ca9c6 ==> Extracting libmd-1.1.0-d5jjntxp3ex5y4obwnpkj5iay7bxa75v from binary cache ==> libmd: Successfully installed libmd-1.1.0-d5jjntxp3ex5y4obwnpkj5iay7bxa75v Search: 0.00s. Fetch: 0.69s. Install: 0.03s. Extract: 0.02s. Relocate: 0.01s. Total: 0.72s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libmd-1.1.0-d5jjntxp3ex5y4obwnpkj5iay7bxa75v ==> Installing libmd-1.1.0-d5jjntxp3ex5y4obwnpkj5iay7bxa75v /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /o4yynvxry2cvrkz5lkemiugvl5s4eh2u # libsigsegv@2.14 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d0/d092d90d4c0376ea836c275996e4b8feafdf081f616309d7f8d04d711dc387d2 ==> Extracting libsigsegv-2.14-o4yynvxry2cvrkz5lkemiugvl5s4eh2u from binary cache ==> libsigsegv: Successfully installed libsigsegv-2.14-o4yynvxry2cvrkz5lkemiugvl5s4eh2u Search: 0.00s. Fetch: 0.67s. Install: 0.22s. Extract: 0.01s. Relocate: 0.21s. Total: 0.89s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libsigsegv-2.14-o4yynvxry2cvrkz5lkemiugvl5s4eh2u ==> Installing libsigsegv-2.14-o4yynvxry2cvrkz5lkemiugvl5s4eh2u /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /wrkmoiwhfz7mrmwvckjni7of5edvhwku # pigz@2.8 build_system=makefile platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/dc/dcc0476dd020d29e9d703778b6c940ad6b265d074043dac8f66f970dc89bdcec ==> Extracting pigz-2.8-wrkmoiwhfz7mrmwvckjni7of5edvhwku from binary cache ==> pigz: Successfully installed pigz-2.8-wrkmoiwhfz7mrmwvckjni7of5edvhwku Search: 0.00s. Fetch: 0.62s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.64s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pigz-2.8-wrkmoiwhfz7mrmwvckjni7of5edvhwku ==> Installing pigz-2.8-wrkmoiwhfz7mrmwvckjni7of5edvhwku /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /2k6kbonq6lirbincu44nkuszb6mmfmik # diffutils@3.12 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/29/2979d26875dab226742e7cc6f5b47e202813ef3dc7aa13902a7f293467cad51d ==> Extracting diffutils-3.12-2k6kbonq6lirbincu44nkuszb6mmfmik from binary cache ==> diffutils: Successfully installed diffutils-3.12-2k6kbonq6lirbincu44nkuszb6mmfmik Search: 0.00s. Fetch: 0.70s. Install: 0.07s. Extract: 0.05s. Relocate: 0.01s. Total: 0.77s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/diffutils-3.12-2k6kbonq6lirbincu44nkuszb6mmfmik ==> Installing diffutils-3.12-2k6kbonq6lirbincu44nkuszb6mmfmik /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /algdx46z7fnggcx43tfeihdmy37lzuk6 # sed@4.9 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fa/faf0a19813118d57984125b5c05fabd21a7304bcb92f116483a10745396cbe40 ==> Extracting sed-4.9-algdx46z7fnggcx43tfeihdmy37lzuk6 from binary cache ==> sed: Successfully installed sed-4.9-algdx46z7fnggcx43tfeihdmy37lzuk6 Search: 0.00s. Fetch: 0.74s. Install: 0.05s. Extract: 0.04s. Relocate: 0.01s. Total: 0.79s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/sed-4.9-algdx46z7fnggcx43tfeihdmy37lzuk6 ==> Installing sed-4.9-algdx46z7fnggcx43tfeihdmy37lzuk6 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /wppdb5yvnqyhb7lbz2ykkuc7bsn47dhg # libunistring@1.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d1/d1c5eb9bfa2a534916e7689c62599f2b00f971e85e437fd0b62f8d41ee7618f7 ==> Extracting libunistring-1.2-wppdb5yvnqyhb7lbz2ykkuc7bsn47dhg from binary cache ==> libunistring: Successfully installed libunistring-1.2-wppdb5yvnqyhb7lbz2ykkuc7bsn47dhg Search: 0.00s. Fetch: 0.66s. Install: 0.12s. Extract: 0.11s. Relocate: 0.01s. Total: 0.79s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libunistring-1.2-wppdb5yvnqyhb7lbz2ykkuc7bsn47dhg ==> Installing libunistring-1.2-wppdb5yvnqyhb7lbz2ykkuc7bsn47dhg /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /cdo6bxlemncg6ccijuec7aw7xeezonkw # lizard@2.1 build_system=makefile platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a8/a81da5fb57409293f4fe150c2b7965c1e9111963199ae62a15a300b146f58aba ==> Extracting lizard-2.1-cdo6bxlemncg6ccijuec7aw7xeezonkw from binary cache ==> lizard: Successfully installed lizard-2.1-cdo6bxlemncg6ccijuec7aw7xeezonkw Search: 0.00s. Fetch: 0.66s. Install: 0.13s. Extract: 0.02s. Relocate: 0.11s. Total: 0.80s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/lizard-2.1-cdo6bxlemncg6ccijuec7aw7xeezonkw ==> Installing lizard-2.1-cdo6bxlemncg6ccijuec7aw7xeezonkw /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ou7bgvnmarrxpshld32csnmblzxbvr6x # libfabric@1.22.0~cuda~debug~kdreg~level_zero~rocm~uring build_system=autotools fabrics:=sockets,tcp,udp platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ce/cee75a40d227bf024d99ae38c1820652fde959acb30bcdff3288b9b225d19787 ==> Extracting libfabric-1.22.0-ou7bgvnmarrxpshld32csnmblzxbvr6x from binary cache ==> libfabric: Successfully installed libfabric-1.22.0-ou7bgvnmarrxpshld32csnmblzxbvr6x Search: 0.00s. Fetch: 0.62s. Install: 0.07s. Extract: 0.07s. Relocate: 0.00s. Total: 0.69s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libfabric-1.22.0-ou7bgvnmarrxpshld32csnmblzxbvr6x ==> Installing libfabric-1.22.0-ou7bgvnmarrxpshld32csnmblzxbvr6x ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5qf4ly4l37shlfowxe3jmcxq75ueyowp # bzip2@1.0.8~debug+pic+shared build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/88/88b72c76f5d9b6288177f9822cfd88bbfde168f7dd3c378af3a25e409df088e0 ==> Extracting bzip2-1.0.8-5qf4ly4l37shlfowxe3jmcxq75ueyowp from binary cache ==> bzip2: Successfully installed bzip2-1.0.8-5qf4ly4l37shlfowxe3jmcxq75ueyowp Search: 0.00s. Fetch: 0.60s. Install: 0.03s. Extract: 0.02s. Relocate: 0.01s. Total: 0.63s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/bzip2-1.0.8-5qf4ly4l37shlfowxe3jmcxq75ueyowp ==> Installing bzip2-1.0.8-5qf4ly4l37shlfowxe3jmcxq75ueyowp /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /izerxylue2ef4tbgivni7wcoixodftc2 # libbsd@0.12.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/58/585c20d0106201fac07e455a9a69edfd6bdb859ee406317771dcd671f4585e7c ==> Extracting libbsd-0.12.2-izerxylue2ef4tbgivni7wcoixodftc2 from binary cache ==> libbsd: Successfully installed libbsd-0.12.2-izerxylue2ef4tbgivni7wcoixodftc2 Search: 0.00s. Fetch: 0.62s. Install: 0.17s. Extract: 0.06s. Relocate: 0.00s. Total: 0.79s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libbsd-0.12.2-izerxylue2ef4tbgivni7wcoixodftc2 ==> Installing libbsd-0.12.2-izerxylue2ef4tbgivni7wcoixodftc2 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /vc3vmj7fbznpnyasxsy6uhujbxz5p7tz # pkgconf@2.5.1 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d9/d977743aa02124612b5bf9aba9523fea87d45b07e1428576fc1513fe130b31e9 ==> Extracting pkgconf-2.5.1-vc3vmj7fbznpnyasxsy6uhujbxz5p7tz from binary cache ==> pkgconf: Successfully installed pkgconf-2.5.1-vc3vmj7fbznpnyasxsy6uhujbxz5p7tz Search: 0.00s. Fetch: 0.66s. Install: 0.03s. Extract: 0.03s. Relocate: 0.00s. Total: 0.70s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pkgconf-2.5.1-vc3vmj7fbznpnyasxsy6uhujbxz5p7tz ==> Installing pkgconf-2.5.1-vc3vmj7fbznpnyasxsy6uhujbxz5p7tz /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /m5plvkkhpw4v6g4efjovvxxo3ofxwjre # m4@1.4.20+sigsegv build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/40/407b7e2a1e1c225ed54feda4728cba0f9edac1e49ed5a69f27c105007b6082be ==> Extracting m4-1.4.20-m5plvkkhpw4v6g4efjovvxxo3ofxwjre from binary cache ==> m4: Successfully installed m4-1.4.20-m5plvkkhpw4v6g4efjovvxxo3ofxwjre Search: 0.00s. Fetch: 0.68s. Install: 0.05s. Extract: 0.04s. Relocate: 0.01s. Total: 0.74s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/m4-1.4.20-m5plvkkhpw4v6g4efjovvxxo3ofxwjre ==> Installing m4-1.4.20-m5plvkkhpw4v6g4efjovvxxo3ofxwjre /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5vk77elpnuyxgnqh2diwark2r7h5rzg6 # libidn2@2.3.7 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/64/647c8a3837030ef5914458209d058d7b06d7542b4201a16cd2c80cd0cf0481d3 ==> Extracting libidn2-2.3.7-5vk77elpnuyxgnqh2diwark2r7h5rzg6 from binary cache ==> libidn2: Successfully installed libidn2-2.3.7-5vk77elpnuyxgnqh2diwark2r7h5rzg6 Search: 0.00s. Fetch: 0.60s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libidn2-2.3.7-5vk77elpnuyxgnqh2diwark2r7h5rzg6 ==> Installing libidn2-2.3.7-5vk77elpnuyxgnqh2diwark2r7h5rzg6 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /b27v6pwlyzmdascwiqjwqoji6oom4euo # nghttp2@1.67.1 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c7/c7e1bfcef143b12d808c6ece4b001c75ed3036d894c06920985b13df2784c629 ==> Extracting nghttp2-1.67.1-b27v6pwlyzmdascwiqjwqoji6oom4euo from binary cache ==> nghttp2: Successfully installed nghttp2-1.67.1-b27v6pwlyzmdascwiqjwqoji6oom4euo Search: 0.00s. Fetch: 0.65s. Install: 0.05s. Extract: 0.04s. Relocate: 0.01s. Total: 0.70s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/nghttp2-1.67.1-b27v6pwlyzmdascwiqjwqoji6oom4euo ==> Installing nghttp2-1.67.1-b27v6pwlyzmdascwiqjwqoji6oom4euo ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /r2ohufdempumjv72z5fdi2i3qmmij7vu # libpciaccess@0.17 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7f/7fd4c0d3d2ac89fc1265674947db3d7c5b1f4040164681abe0078fac8bc0efa4 ==> Extracting libpciaccess-0.17-r2ohufdempumjv72z5fdi2i3qmmij7vu from binary cache ==> libpciaccess: Successfully installed libpciaccess-0.17-r2ohufdempumjv72z5fdi2i3qmmij7vu Search: 0.00s. Fetch: 0.67s. Install: 0.13s. Extract: 0.01s. Relocate: 0.11s. Total: 0.80s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libpciaccess-0.17-r2ohufdempumjv72z5fdi2i3qmmij7vu ==> Installing libpciaccess-0.17-r2ohufdempumjv72z5fdi2i3qmmij7vu ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /welgmukjo5rmyfl5s5hkoibpi6lakwjz # ncurses@6.5-20250705~symlinks+termlib abi=none build_system=autotools patches:=7a351bc platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b1/b14a97bae7363db2aeabc309397a87f1c35fa24e09d2cad422221a6251444e6d ==> Extracting ncurses-6.5-20250705-welgmukjo5rmyfl5s5hkoibpi6lakwjz from binary cache ==> ncurses: Successfully installed ncurses-6.5-20250705-welgmukjo5rmyfl5s5hkoibpi6lakwjz Search: 0.00s. Fetch: 0.70s. Install: 0.67s. Extract: 0.65s. Relocate: 0.01s. Total: 1.38s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/ncurses-6.5-20250705-welgmukjo5rmyfl5s5hkoibpi6lakwjz ==> Installing ncurses-6.5-20250705-welgmukjo5rmyfl5s5hkoibpi6lakwjz /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /xefrw3wzdgow5ew6zugliecrgyjqnjux # bison@3.8.2~color build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d6/d614725917e6524e0d081fa98d42baeedf7f9349bce6129c783e16391c18b0d6 ==> Extracting bison-3.8.2-xefrw3wzdgow5ew6zugliecrgyjqnjux from binary cache ==> bison: Successfully installed bison-3.8.2-xefrw3wzdgow5ew6zugliecrgyjqnjux Search: 0.00s. Fetch: 0.57s. Install: 0.13s. Extract: 0.11s. Relocate: 0.01s. Total: 0.71s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/bison-3.8.2-xefrw3wzdgow5ew6zugliecrgyjqnjux ==> Installing bison-3.8.2-xefrw3wzdgow5ew6zugliecrgyjqnjux /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /kk7rteuc5gte3xbeipzirs2hjifi5tjz # util-linux-uuid@2.41 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cb/cb2160553ef644d19bc2bb952c2e1dbbff3bc891cbb988712be041bb6c1dc5eb ==> Extracting util-linux-uuid-2.41-kk7rteuc5gte3xbeipzirs2hjifi5tjz from binary cache ==> util-linux-uuid: Successfully installed util-linux-uuid-2.41-kk7rteuc5gte3xbeipzirs2hjifi5tjz Search: 0.00s. Fetch: 0.66s. Install: 0.25s. Extract: 0.13s. Relocate: 0.11s. Total: 0.91s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/util-linux-uuid-2.41-kk7rteuc5gte3xbeipzirs2hjifi5tjz ==> Installing util-linux-uuid-2.41-kk7rteuc5gte3xbeipzirs2hjifi5tjz /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jbbo6njpo7arwhkcig4vfiyc5gmlkxt4 # libedit@3.1-20240808 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7c/7cb60e7a55c86af9728e7a64455c6ca88628b2c034187591794d2975c7bae66e ==> Extracting libedit-3.1-20240808-jbbo6njpo7arwhkcig4vfiyc5gmlkxt4 from binary cache ==> libedit: Successfully installed libedit-3.1-20240808-jbbo6njpo7arwhkcig4vfiyc5gmlkxt4 Search: 0.00s. Fetch: 0.61s. Install: 0.05s. Extract: 0.04s. Relocate: 0.00s. Total: 0.66s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libedit-3.1-20240808-jbbo6njpo7arwhkcig4vfiyc5gmlkxt4 ==> Installing libedit-3.1-20240808-jbbo6njpo7arwhkcig4vfiyc5gmlkxt4 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /de4bwb42ihfnmi6dgjxwpflessf5ix4x # readline@8.3 build_system=autotools patches:=21f0a03 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/db/db0843812ba4291b7450e9bc5796de341de3888143c9f85f15aea228597c2c1f ==> Extracting readline-8.3-de4bwb42ihfnmi6dgjxwpflessf5ix4x from binary cache ==> readline: Successfully installed readline-8.3-de4bwb42ihfnmi6dgjxwpflessf5ix4x Search: 0.00s. Fetch: 0.65s. Install: 0.08s. Extract: 0.06s. Relocate: 0.01s. Total: 0.73s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/readline-8.3-de4bwb42ihfnmi6dgjxwpflessf5ix4x ==> Installing readline-8.3-de4bwb42ihfnmi6dgjxwpflessf5ix4x /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /zy7j67w5j3b63pqcl47cela2cvrvnlm5 # gdbm@1.25 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/11/11e96953499761760b2f4c29727e988d201a7401b053602c6c7d439056205dbd ==> Extracting gdbm-1.25-zy7j67w5j3b63pqcl47cela2cvrvnlm5 from binary cache ==> gdbm: Successfully installed gdbm-1.25-zy7j67w5j3b63pqcl47cela2cvrvnlm5 Search: 0.00s. Fetch: 0.63s. Install: 0.06s. Extract: 0.04s. Relocate: 0.00s. Total: 0.69s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/gdbm-1.25-zy7j67w5j3b63pqcl47cela2cvrvnlm5 ==> Installing gdbm-1.25-zy7j67w5j3b63pqcl47cela2cvrvnlm5 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /mq67dbqnvlresmorpbm2nzfdlc4lwy3x # sqlite@3.50.4+column_metadata+fts+rtree build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/65/65692cd8b6a28c42de287cd423a937de835819e4db7e932204b251fb559ed935 ==> Extracting sqlite-3.50.4-mq67dbqnvlresmorpbm2nzfdlc4lwy3x from binary cache ==> sqlite: Successfully installed sqlite-3.50.4-mq67dbqnvlresmorpbm2nzfdlc4lwy3x Search: 0.00s. Fetch: 0.76s. Install: 0.35s. Extract: 0.33s. Relocate: 0.01s. Total: 1.12s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/sqlite-3.50.4-mq67dbqnvlresmorpbm2nzfdlc4lwy3x ==> Installing sqlite-3.50.4-mq67dbqnvlresmorpbm2nzfdlc4lwy3x ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /uomcpjg6k4vhxphky3r6cwmzlz26o3lc # perl@5.42.0+cpanm+opcode+open+shared+threads build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7c/7c4e6146e1200c5c4909dbbaccff9fcef397f83952cbcc9180f66f27a19df56b ==> Extracting perl-5.42.0-uomcpjg6k4vhxphky3r6cwmzlz26o3lc from binary cache ==> perl: Successfully installed perl-5.42.0-uomcpjg6k4vhxphky3r6cwmzlz26o3lc Search: 0.00s. Fetch: 0.83s. Install: 0.80s. Extract: 0.78s. Relocate: 0.01s. Total: 1.64s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/perl-5.42.0-uomcpjg6k4vhxphky3r6cwmzlz26o3lc ==> Installing perl-5.42.0-uomcpjg6k4vhxphky3r6cwmzlz26o3lc /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /d4paxcdglla6edeibrfrfjggwzry7vtz # libxcrypt@4.4.38~obsolete_api build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/53/53f49f4aa2c9bd180ca06d9e9b69e9eefddec1a4f53da6d4e79ed9ad1b0bf337 ==> Extracting libxcrypt-4.4.38-d4paxcdglla6edeibrfrfjggwzry7vtz from binary cache ==> libxcrypt: Successfully installed libxcrypt-4.4.38-d4paxcdglla6edeibrfrfjggwzry7vtz Search: 0.00s. Fetch: 0.61s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libxcrypt-4.4.38-d4paxcdglla6edeibrfrfjggwzry7vtz ==> Installing libxcrypt-4.4.38-d4paxcdglla6edeibrfrfjggwzry7vtz /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /nwp4bd5fnowgc5p4o5rj4spfo5kp6ocy # autoconf@2.72 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9c/9c237b2588df7500cb8b380486cc76d5a5839980026359b3d75df1598c9c7f09 ==> Extracting autoconf-2.72-nwp4bd5fnowgc5p4o5rj4spfo5kp6ocy from binary cache ==> autoconf: Successfully installed autoconf-2.72-nwp4bd5fnowgc5p4o5rj4spfo5kp6ocy Search: 0.00s. Fetch: 0.61s. Install: 0.07s. Extract: 0.05s. Relocate: 0.01s. Total: 0.68s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/autoconf-2.72-nwp4bd5fnowgc5p4o5rj4spfo5kp6ocy ==> Installing autoconf-2.72-nwp4bd5fnowgc5p4o5rj4spfo5kp6ocy ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /nuo6cvx35i3pxni6qnpmfwq3m3e6mlr2 # openssl@3.6.0~docs+shared build_system=generic certs=mozilla platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4a/4aedcedf20d39fec0d2f2d12fff43b9e9da15e154d2c2226e522ce7f7a8d6670 ==> Extracting openssl-3.6.0-nuo6cvx35i3pxni6qnpmfwq3m3e6mlr2 from binary cache ==> openssl: Successfully installed openssl-3.6.0-nuo6cvx35i3pxni6qnpmfwq3m3e6mlr2 Search: 0.00s. Fetch: 0.65s. Install: 0.37s. Extract: 0.25s. Relocate: 0.01s. Total: 1.03s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/openssl-3.6.0-nuo6cvx35i3pxni6qnpmfwq3m3e6mlr2 ==> Installing openssl-3.6.0-nuo6cvx35i3pxni6qnpmfwq3m3e6mlr2 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /7wpt633oqcpxyl7rjhtafdyqeex2um23 # automake@1.16.5 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/0f/0f1b6f530f99d132c4d203c1de8b0a708d411a6b9300efa7825de0fa90f0998b ==> Extracting automake-1.16.5-7wpt633oqcpxyl7rjhtafdyqeex2um23 from binary cache ==> automake: Successfully installed automake-1.16.5-7wpt633oqcpxyl7rjhtafdyqeex2um23 Search: 0.00s. Fetch: 0.56s. Install: 0.06s. Extract: 0.04s. Relocate: 0.00s. Total: 0.62s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/automake-1.16.5-7wpt633oqcpxyl7rjhtafdyqeex2um23 ==> Installing automake-1.16.5-7wpt633oqcpxyl7rjhtafdyqeex2um23 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /fs4le466yrjf5xstlpwwxipybpfe7zbd # curl@8.15.0~gssapi~ldap~libidn2~librtmp~libssh~libssh2+nghttp2 build_system=autotools libs:=shared,static tls:=openssl platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/37/37ddc88ea30ed932b5d5859c3c8e4d6207f2b80d6e93e3f4e27a3101f2def65e ==> Extracting curl-8.15.0-fs4le466yrjf5xstlpwwxipybpfe7zbd from binary cache ==> curl: Successfully installed curl-8.15.0-fs4le466yrjf5xstlpwwxipybpfe7zbd Search: 0.00s. Fetch: 0.54s. Install: 0.07s. Extract: 0.04s. Relocate: 0.01s. Total: 0.61s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/curl-8.15.0-fs4le466yrjf5xstlpwwxipybpfe7zbd ==> Installing curl-8.15.0-fs4le466yrjf5xstlpwwxipybpfe7zbd /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /kml3v6iuofzvr5yp2v2cymcex2bf72dq # cmake@3.31.9~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b9/b95330e399eab3d52d6f38c50b46f61ec14c93c6e06e253af59ca116240989de ==> Extracting cmake-3.31.9-kml3v6iuofzvr5yp2v2cymcex2bf72dq from binary cache ==> cmake: Successfully installed cmake-3.31.9-kml3v6iuofzvr5yp2v2cymcex2bf72dq Search: 0.00s. Fetch: 0.90s. Install: 1.44s. Extract: 1.42s. Relocate: 0.01s. Total: 2.34s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/cmake-3.31.9-kml3v6iuofzvr5yp2v2cymcex2bf72dq ==> Installing cmake-3.31.9-kml3v6iuofzvr5yp2v2cymcex2bf72dq ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /rqdmtrrktg5qacj3k3t4gxcvxpwz3b2h # metis@5.1.0~gdb~int64~ipo~no_warning~real64+shared build_system=cmake build_type=Release generator=make patches:=4991da9,93a7903,b1225da platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9c/9c2a5bea4a1016ad8651621e7790f442ef6b5fb2fb98b7c34248f6a23291bc13 ==> Extracting metis-5.1.0-rqdmtrrktg5qacj3k3t4gxcvxpwz3b2h from binary cache ==> metis: Successfully installed metis-5.1.0-rqdmtrrktg5qacj3k3t4gxcvxpwz3b2h Search: 0.00s. Fetch: 0.55s. Install: 0.05s. Extract: 0.02s. Relocate: 0.01s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/metis-5.1.0-rqdmtrrktg5qacj3k3t4gxcvxpwz3b2h ==> Installing metis-5.1.0-rqdmtrrktg5qacj3k3t4gxcvxpwz3b2h ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /sv7ntdxfsmxtpsg2kmopfduwqltnbejs # yaml-cpp@0.8.0~ipo+pic+shared~tests build_system=cmake build_type=Release generator=make patches:=0bb42be platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7b/7b2e96fd3d4d5413a04370b2aa00baf3fa06f367afb31e43d330754d70d68d60 ==> Extracting yaml-cpp-0.8.0-sv7ntdxfsmxtpsg2kmopfduwqltnbejs from binary cache ==> yaml-cpp: Successfully installed yaml-cpp-0.8.0-sv7ntdxfsmxtpsg2kmopfduwqltnbejs Search: 0.00s. Fetch: 0.53s. Install: 0.46s. Extract: 0.02s. Relocate: 0.01s. Total: 0.99s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/yaml-cpp-0.8.0-sv7ntdxfsmxtpsg2kmopfduwqltnbejs ==> Installing yaml-cpp-0.8.0-sv7ntdxfsmxtpsg2kmopfduwqltnbejs ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ovot7n532zk2ddc5sg45jwfg3pjqd4fj # libpng@1.6.47~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6f/6f7677fa0547edb5a6440639d992539e77dbcfaba1000d33fe58927e08701eaa ==> Extracting libpng-1.6.47-ovot7n532zk2ddc5sg45jwfg3pjqd4fj from binary cache ==> libpng: Successfully installed libpng-1.6.47-ovot7n532zk2ddc5sg45jwfg3pjqd4fj Search: 0.00s. Fetch: 0.60s. Install: 0.56s. Extract: 0.03s. Relocate: 0.01s. Total: 1.16s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libpng-1.6.47-ovot7n532zk2ddc5sg45jwfg3pjqd4fj ==> Installing libpng-1.6.47-ovot7n532zk2ddc5sg45jwfg3pjqd4fj /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /xow2gqcdpc5rg5bsdll24rld2wwxvqmt # libvori@220621~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8c/8cb8b8f980f719272c2a7af752d33aeee84b53c66cf0c70004b26a7596c4b70b ==> Extracting libvori-220621-xow2gqcdpc5rg5bsdll24rld2wwxvqmt from binary cache ==> libvori: Successfully installed libvori-220621-xow2gqcdpc5rg5bsdll24rld2wwxvqmt Search: 0.00s. Fetch: 0.58s. Install: 0.66s. Extract: 0.02s. Relocate: 0.01s. Total: 1.25s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libvori-220621-xow2gqcdpc5rg5bsdll24rld2wwxvqmt ==> Installing libvori-220621-xow2gqcdpc5rg5bsdll24rld2wwxvqmt /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /l3bq7pgtoy6jncguun5yckcypuwccxv5 # fmt@11.0.2~ipo+pic~shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/40/40bf88875f7f03faa41e27e60a5aed9040127161a6c5519442f206c987a35dfb ==> Extracting fmt-11.0.2-l3bq7pgtoy6jncguun5yckcypuwccxv5 from binary cache ==> fmt: Successfully installed fmt-11.0.2-l3bq7pgtoy6jncguun5yckcypuwccxv5 Search: 0.00s. Fetch: 0.59s. Install: 0.35s. Extract: 0.02s. Relocate: 0.01s. Total: 0.95s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/fmt-11.0.2-l3bq7pgtoy6jncguun5yckcypuwccxv5 ==> Installing fmt-11.0.2-l3bq7pgtoy6jncguun5yckcypuwccxv5 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3h4h7bqx6y4q5zlie7nz3mtk5z5q7tp2 # zstd@1.5.7~ipo+programs build_system=cmake build_type=Release compression:=none generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/42/4257284a5be24a1c057bddcf3a125cd0b081ed9cc3d63305bb80e12ddc8329f4 ==> Extracting zstd-1.5.7-3h4h7bqx6y4q5zlie7nz3mtk5z5q7tp2 from binary cache ==> zstd: Successfully installed zstd-1.5.7-3h4h7bqx6y4q5zlie7nz3mtk5z5q7tp2 Search: 0.00s. Fetch: 0.55s. Install: 0.19s. Extract: 0.05s. Relocate: 0.01s. Total: 0.74s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/zstd-1.5.7-3h4h7bqx6y4q5zlie7nz3mtk5z5q7tp2 ==> Installing zstd-1.5.7-3h4h7bqx6y4q5zlie7nz3mtk5z5q7tp2 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /l3ku5wcjlch4h2uy7kck3odalntfhivu # blt@0.7.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b3/b3423bbd31393279b1ae67e22cb2259c4b842455a3ba50d33b1d5e0e2c445e70 ==> Extracting blt-0.7.1-l3ku5wcjlch4h2uy7kck3odalntfhivu from binary cache ==> blt: Successfully installed blt-0.7.1-l3ku5wcjlch4h2uy7kck3odalntfhivu Search: 0.00s. Fetch: 0.57s. Install: 1.18s. Extract: 0.19s. Relocate: 0.11s. Total: 1.75s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/blt-0.7.1-l3ku5wcjlch4h2uy7kck3odalntfhivu ==> Installing blt-0.7.1-l3ku5wcjlch4h2uy7kck3odalntfhivu /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /lplnenneysz4kvxd256rjraklbk7y5wh # blaspp@2025.05.28~cuda~ipo+openmp~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e226784ca15192253f925bc9d5fd580860025230f6d403a5da1016ab6714e295 ==> Extracting blaspp-2025.05.28-lplnenneysz4kvxd256rjraklbk7y5wh from binary cache ==> blaspp: Successfully installed blaspp-2025.05.28-lplnenneysz4kvxd256rjraklbk7y5wh Search: 0.00s. Fetch: 0.52s. Install: 0.09s. Extract: 0.02s. Relocate: 0.05s. Total: 0.61s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/blaspp-2025.05.28-lplnenneysz4kvxd256rjraklbk7y5wh ==> Installing blaspp-2025.05.28-lplnenneysz4kvxd256rjraklbk7y5wh /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /d5i3yiwxtcph433r6kymx3tld3of65dd # mimalloc@3.1.5~build_tests~debug_full~ipo~local_dynamic_tls+override+padding~secure~see_asm~show_errors~skip_collect_on_exit~use_cxx~xmalloc build_system=cmake build_type=Release generator=make libs:=object,shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e1/e1c3a5ee01d139a7d98837a4dc47f5f38c8a1b5485e3e81ff46217a0acbb6daf ==> Extracting mimalloc-3.1.5-d5i3yiwxtcph433r6kymx3tld3of65dd from binary cache ==> mimalloc: Successfully installed mimalloc-3.1.5-d5i3yiwxtcph433r6kymx3tld3of65dd Search: 0.00s. Fetch: 0.59s. Install: 0.45s. Extract: 0.02s. Relocate: 0.01s. Total: 1.05s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/mimalloc-3.1.5-d5i3yiwxtcph433r6kymx3tld3of65dd ==> Installing mimalloc-3.1.5-d5i3yiwxtcph433r6kymx3tld3of65dd /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /dya3wxiyj65foyrifhobj6dmkrvbjx5l # nlohmann-json@3.12.0~ipo+multiple_headers build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/40/4052b17ab1fca053482b86f229faa0a75994fca08d3aba31a572eff8ab92bc8f ==> Extracting nlohmann-json-3.12.0-dya3wxiyj65foyrifhobj6dmkrvbjx5l from binary cache ==> nlohmann-json: Successfully installed nlohmann-json-3.12.0-dya3wxiyj65foyrifhobj6dmkrvbjx5l Search: 0.00s. Fetch: 0.55s. Install: 0.76s. Extract: 0.02s. Relocate: 0.01s. Total: 1.31s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/nlohmann-json-3.12.0-dya3wxiyj65foyrifhobj6dmkrvbjx5l ==> Installing nlohmann-json-3.12.0-dya3wxiyj65foyrifhobj6dmkrvbjx5l /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ybinsc5tfbvmlxchbaiwframduhbfrc5 # toml11@4.3.0~ipo build_system=cmake build_type=Release cxx_std=17 generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/91/91c7e8044d924ed4c89aa548767ab09f54576bc172685a9636cec51fe9965516 ==> Extracting toml11-4.3.0-ybinsc5tfbvmlxchbaiwframduhbfrc5 from binary cache ==> toml11: Successfully installed toml11-4.3.0-ybinsc5tfbvmlxchbaiwframduhbfrc5 Search: 0.00s. Fetch: 0.58s. Install: 0.15s. Extract: 0.02s. Relocate: 0.01s. Total: 0.74s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/toml11-4.3.0-ybinsc5tfbvmlxchbaiwframduhbfrc5 ==> Installing toml11-4.3.0-ybinsc5tfbvmlxchbaiwframduhbfrc5 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /6iewg3on34isus7ez3oxqeuqth6i5mkh # binutils@2.45~debuginfod~gas~gprofng~headers~interwork~ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b2/b25cc845d78baba4144486a9dc4dd43741644211be402299db899ed2ea40732d ==> Extracting binutils-2.45-6iewg3on34isus7ez3oxqeuqth6i5mkh from binary cache ==> binutils: Successfully installed binutils-2.45-6iewg3on34isus7ez3oxqeuqth6i5mkh Search: 0.00s. Fetch: 0.62s. Install: 0.26s. Extract: 0.12s. Relocate: 0.02s. Total: 0.89s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/binutils-2.45-6iewg3on34isus7ez3oxqeuqth6i5mkh ==> Installing binutils-2.45-6iewg3on34isus7ez3oxqeuqth6i5mkh ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /hyogkhzto5iftad5mi5vnjqn3ntsv4vz # toml-f@0.4.2~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/0d/0de6cb33cec841cee222514bc68545b7837a91da75fc7a3146a626ff4d7220ba ==> Extracting toml-f-0.4.2-hyogkhzto5iftad5mi5vnjqn3ntsv4vz from binary cache ==> toml-f: Successfully installed toml-f-0.4.2-hyogkhzto5iftad5mi5vnjqn3ntsv4vz Search: 0.00s. Fetch: 0.61s. Install: 0.16s. Extract: 0.03s. Relocate: 0.01s. Total: 0.77s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/toml-f-0.4.2-hyogkhzto5iftad5mi5vnjqn3ntsv4vz ==> Installing toml-f-0.4.2-hyogkhzto5iftad5mi5vnjqn3ntsv4vz /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /lns5oebkne62pmkvusbgcz5qxbexpyhc # sz@2.1.12.5~examples~fortran~hdf5~ipo~netcdf+openmp~pastri~python~random_access+shared~stats~time_compression build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/04/04b34f6d1b522261833a38ab642227140c3c76bfc6da6ce866617673f4edec63 ==> Extracting sz-2.1.12.5-lns5oebkne62pmkvusbgcz5qxbexpyhc from binary cache ==> sz: Successfully installed sz-2.1.12.5-lns5oebkne62pmkvusbgcz5qxbexpyhc Search: 0.00s. Fetch: 0.57s. Install: 0.27s. Extract: 0.03s. Relocate: 0.12s. Total: 0.84s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/sz-2.1.12.5-lns5oebkne62pmkvusbgcz5qxbexpyhc ==> Installing sz-2.1.12.5-lns5oebkne62pmkvusbgcz5qxbexpyhc /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /vup3qq2gwk7cdbbvjmtxpa6xpdtn6u2t # lapackpp@2025.05.28~cuda~ipo~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/54/54421e5074f285fcea0dac9903951a3bc05c5b8eb5b7f3720a613cfb69472e43 ==> Extracting lapackpp-2025.05.28-vup3qq2gwk7cdbbvjmtxpa6xpdtn6u2t from binary cache ==> lapackpp: Successfully installed lapackpp-2025.05.28-vup3qq2gwk7cdbbvjmtxpa6xpdtn6u2t Search: 0.00s. Fetch: 0.57s. Install: 0.05s. Extract: 0.03s. Relocate: 0.00s. Total: 0.62s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/lapackpp-2025.05.28-vup3qq2gwk7cdbbvjmtxpa6xpdtn6u2t ==> Installing lapackpp-2025.05.28-vup3qq2gwk7cdbbvjmtxpa6xpdtn6u2t /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /y7tycspjorqyt5u6csntzs5bf456sujz # cnpy@master~ipo build_system=cmake build_type=Release commit=4e8810b1a8637695171ed346ce68f6984e585ef4 generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f7/f74520832a422d57e21f2d72d4eff6bb63fad3b139cf05be20c1209a263733ac ==> Extracting cnpy-master-y7tycspjorqyt5u6csntzs5bf456sujz from binary cache ==> cnpy: Successfully installed cnpy-master-y7tycspjorqyt5u6csntzs5bf456sujz Search: 0.00s. Fetch: 0.54s. Install: 0.24s. Extract: 0.01s. Relocate: 0.01s. Total: 0.79s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/cnpy-master-y7tycspjorqyt5u6csntzs5bf456sujz ==> Installing cnpy-master-y7tycspjorqyt5u6csntzs5bf456sujz /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jmdvw5dhiq32vosrcwvtgw2cwznl4tvm # zfp@0.5.5~aligned~c~cuda~fasthash~fortran~ipo+openmp~profile~python+shared~strided~twoway+utilities bsws=64 build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8f/8f1880936940d8a6d88eb70e78773263a917f324e7d0dcb3586308c337117f5c ==> Extracting zfp-0.5.5-jmdvw5dhiq32vosrcwvtgw2cwznl4tvm from binary cache ==> zfp: Successfully installed zfp-0.5.5-jmdvw5dhiq32vosrcwvtgw2cwznl4tvm Search: 0.00s. Fetch: 0.54s. Install: 0.79s. Extract: 0.02s. Relocate: 0.01s. Total: 1.34s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/zfp-0.5.5-jmdvw5dhiq32vosrcwvtgw2cwznl4tvm ==> Installing zfp-0.5.5-jmdvw5dhiq32vosrcwvtgw2cwznl4tvm /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /q5trz2mmc7wce7v5vfecal3opsjmkyzw # camp@2025.03.0~cuda~ipo~omptarget+openmp~rocm~sycl~tests build_system=cmake build_type=Release commit=ee0a3069a7ae72da8bcea63c06260fad34901d43 generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/57/57e38a120e3441be1059d7ee707c78b143ba3925c4e2f2faa0eae2d952fabec9 ==> Extracting camp-2025.03.0-q5trz2mmc7wce7v5vfecal3opsjmkyzw from binary cache ==> camp: Successfully installed camp-2025.03.0-q5trz2mmc7wce7v5vfecal3opsjmkyzw Search: 0.00s. Fetch: 0.49s. Install: 0.29s. Extract: 0.02s. Relocate: 0.05s. Total: 0.79s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/camp-2025.03.0-q5trz2mmc7wce7v5vfecal3opsjmkyzw ==> Installing camp-2025.03.0-q5trz2mmc7wce7v5vfecal3opsjmkyzw /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /nyaitsgjl5mjlykflhqdt2vimenbarsx # pcre2@10.44~ipo~jit+multibyte+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cd/cd2369e7e01676b04b15e516ade498c02288c8acb854adf45c56b3d0c3eb03e9 ==> Extracting pcre2-10.44-nyaitsgjl5mjlykflhqdt2vimenbarsx from binary cache ==> pcre2: Successfully installed pcre2-10.44-nyaitsgjl5mjlykflhqdt2vimenbarsx Search: 0.00s. Fetch: 0.63s. Install: 0.93s. Extract: 0.09s. Relocate: 0.11s. Total: 1.57s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pcre2-10.44-nyaitsgjl5mjlykflhqdt2vimenbarsx ==> Installing pcre2-10.44-nyaitsgjl5mjlykflhqdt2vimenbarsx ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jqqt6rrqteyqyhuldl5h4trzk6tlyawp # eigen@5.0.0~ipo~nightly~rocm build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/36/36c41a578f107fcc11f9edd4933a5a67aaed1ac739fc38f089888a67b7a8930d ==> Extracting eigen-5.0.0-jqqt6rrqteyqyhuldl5h4trzk6tlyawp from binary cache ==> eigen: Successfully installed eigen-5.0.0-jqqt6rrqteyqyhuldl5h4trzk6tlyawp Search: 0.00s. Fetch: 0.67s. Install: 0.51s. Extract: 0.28s. Relocate: 0.22s. Total: 1.18s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/eigen-5.0.0-jqqt6rrqteyqyhuldl5h4trzk6tlyawp ==> Installing eigen-5.0.0-jqqt6rrqteyqyhuldl5h4trzk6tlyawp ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /bmwxwnunurencwp2bem5baotwq3zkjga # spglib@2.5.0+fortran~ipo+openmp~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/96/96dc5d48580061ea8ea72fb50c0f42f2768a8fb2f6bea11637d4ca18101f7033 ==> Extracting spglib-2.5.0-bmwxwnunurencwp2bem5baotwq3zkjga from binary cache ==> spglib: Successfully installed spglib-2.5.0-bmwxwnunurencwp2bem5baotwq3zkjga Search: 0.00s. Fetch: 0.56s. Install: 0.16s. Extract: 0.02s. Relocate: 0.01s. Total: 0.72s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/spglib-2.5.0-bmwxwnunurencwp2bem5baotwq3zkjga ==> Installing spglib-2.5.0-bmwxwnunurencwp2bem5baotwq3zkjga /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5obzkxfwcerzfs3w4fshkt7vnsmhb6gd # pace@2025.12.4~ipo+pic~shared build_system=cmake build_type=Release commit=8d0483447e94d17e01cbc1826a88cae1d8c3aab6 generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/92/920cba2d31d658be55a77554ce017ec1c4c9133f461726dcbc3c7f5f5b2b263d ==> Extracting pace-2025.12.4-5obzkxfwcerzfs3w4fshkt7vnsmhb6gd from binary cache ==> pace: Successfully installed pace-2025.12.4-5obzkxfwcerzfs3w4fshkt7vnsmhb6gd Search: 0.00s. Fetch: 0.56s. Install: 0.07s. Extract: 0.05s. Relocate: 0.00s. Total: 0.63s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pace-2025.12.4-5obzkxfwcerzfs3w4fshkt7vnsmhb6gd ==> Installing pace-2025.12.4-5obzkxfwcerzfs3w4fshkt7vnsmhb6gd /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /wprc3rwppznyykz7ygui6xn3xzyc3ezh # protobuf@3.13.0~ipo+shared build_system=cmake build_type=Release generator=make patches:=9b6dcfa platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/91/9181bdb1b438b099d1af19919586a8bcec0f0ab03d49dad2823e6b7a4cdd7b6c ==> Extracting protobuf-3.13.0-wprc3rwppznyykz7ygui6xn3xzyc3ezh from binary cache ==> protobuf: Successfully installed protobuf-3.13.0-wprc3rwppznyykz7ygui6xn3xzyc3ezh Search: 0.00s. Fetch: 0.62s. Install: 0.46s. Extract: 0.13s. Relocate: 0.01s. Total: 1.08s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/protobuf-3.13.0-wprc3rwppznyykz7ygui6xn3xzyc3ezh ==> Installing protobuf-3.13.0-wprc3rwppznyykz7ygui6xn3xzyc3ezh /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /67uadkpbbhcjexgbf7fvzhxzb7jex7gg # expat@2.7.3~ipo+libbsd+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d4/d4165d77cdca596e5c06316e68f6de2cff3e6b259e5610a28d45d8713835cfbe ==> Extracting expat-2.7.3-67uadkpbbhcjexgbf7fvzhxzb7jex7gg from binary cache ==> expat: Successfully installed expat-2.7.3-67uadkpbbhcjexgbf7fvzhxzb7jex7gg Search: 0.00s. Fetch: 0.55s. Install: 0.55s. Extract: 0.01s. Relocate: 0.01s. Total: 1.10s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/expat-2.7.3-67uadkpbbhcjexgbf7fvzhxzb7jex7gg ==> Installing expat-2.7.3-67uadkpbbhcjexgbf7fvzhxzb7jex7gg /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /t6bb3yadrdniistagaebrum7pjfmg7r7 # spdlog@1.15.0~ipo+shared build_system=cmake build_type=Release generator=make patches:=5ed92f4,fd4cbb1,fdc325d platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fd/fdf34ae7da3c79d9a02f7dee3809ff841808b98f93c2254c5a999bc50dd0ee74 ==> Extracting spdlog-1.15.0-t6bb3yadrdniistagaebrum7pjfmg7r7 from binary cache ==> spdlog: Successfully installed spdlog-1.15.0-t6bb3yadrdniistagaebrum7pjfmg7r7 Search: 0.00s. Fetch: 0.53s. Install: 0.05s. Extract: 0.03s. Relocate: 0.00s. Total: 0.59s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/spdlog-1.15.0-t6bb3yadrdniistagaebrum7pjfmg7r7 ==> Installing spdlog-1.15.0-t6bb3yadrdniistagaebrum7pjfmg7r7 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /npzh3aydjabtvzezabflakgdbyuxmpcg # pugixml@1.14~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/98/987b21100dc3f1d24b9a585b28f67511fbc2d2eccf2834e8da73bdd2f71cd1c1 ==> Extracting pugixml-1.14-npzh3aydjabtvzezabflakgdbyuxmpcg from binary cache ==> pugixml: Successfully installed pugixml-1.14-npzh3aydjabtvzezabflakgdbyuxmpcg Search: 0.00s. Fetch: 0.56s. Install: 0.24s. Extract: 0.01s. Relocate: 0.01s. Total: 0.81s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pugixml-1.14-npzh3aydjabtvzezabflakgdbyuxmpcg ==> Installing pugixml-1.14-npzh3aydjabtvzezabflakgdbyuxmpcg /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /4d6rmxmsewcfejfjgyrw7tlbuu3ara3t # tar@1.35 build_system=autotools zip=pigz platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/84/84b7e6abb7ee58f85257387b77a088c8fd3cf7b499ba57fa92b87183088e26d6 ==> Extracting tar-1.35-4d6rmxmsewcfejfjgyrw7tlbuu3ara3t from binary cache ==> tar: Successfully installed tar-1.35-4d6rmxmsewcfejfjgyrw7tlbuu3ara3t Search: 0.00s. Fetch: 0.56s. Install: 0.08s. Extract: 0.04s. Relocate: 0.02s. Total: 0.64s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/tar-1.35-4d6rmxmsewcfejfjgyrw7tlbuu3ara3t ==> Installing tar-1.35-4d6rmxmsewcfejfjgyrw7tlbuu3ara3t /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /vundi3uwhacan6f3lrb4ukqvn3f2u2nd # libxml2@2.13.5~http~ipo+pic~python+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1d/1d206b26e5eedc05282a03a6bdc83dfbb1c3226d63537b6b51fe08abca696a73 ==> Extracting libxml2-2.13.5-vundi3uwhacan6f3lrb4ukqvn3f2u2nd from binary cache ==> libxml2: Successfully installed libxml2-2.13.5-vundi3uwhacan6f3lrb4ukqvn3f2u2nd Search: 0.00s. Fetch: 0.57s. Install: 0.50s. Extract: 0.06s. Relocate: 0.02s. Total: 1.08s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libxml2-2.13.5-vundi3uwhacan6f3lrb4ukqvn3f2u2nd ==> Installing libxml2-2.13.5-vundi3uwhacan6f3lrb4ukqvn3f2u2nd /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /mzqa7ocjhbro277kudj3wjidutmsrvlw # jonquil@0.3.0~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e22dd2d2bfebb4b45013b9773b1eb8c892840512c22b4aa41a3d695b8914e5d0 ==> Extracting jonquil-0.3.0-mzqa7ocjhbro277kudj3wjidutmsrvlw from binary cache ==> jonquil: Successfully installed jonquil-0.3.0-mzqa7ocjhbro277kudj3wjidutmsrvlw Search: 0.00s. Fetch: 0.54s. Install: 0.14s. Extract: 0.02s. Relocate: 0.00s. Total: 0.68s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/jonquil-0.3.0-mzqa7ocjhbro277kudj3wjidutmsrvlw ==> Installing jonquil-0.3.0-mzqa7ocjhbro277kudj3wjidutmsrvlw /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /bxxqoycjgnjnvnxfz3dmosc4dskcdwgs # lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/36/369fe713d7dd2c93c4798b0ecc4fb2b4b6781b4096e28c84befa91745309747b ==> Extracting lz4-1.10.0-bxxqoycjgnjnvnxfz3dmosc4dskcdwgs from binary cache ==> lz4: Successfully installed lz4-1.10.0-bxxqoycjgnjnvnxfz3dmosc4dskcdwgs Search: 0.00s. Fetch: 0.54s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/lz4-1.10.0-bxxqoycjgnjnvnxfz3dmosc4dskcdwgs ==> Installing lz4-1.10.0-bxxqoycjgnjnvnxfz3dmosc4dskcdwgs /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3lmcah5xq22gsi6qd6jst3reynsr5smb # snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/20/20bf0fbb5d2bf8788eb793c4c65223079f6b44cdeeb0f559d8ef521948a6ee4b ==> Extracting snappy-1.2.1-3lmcah5xq22gsi6qd6jst3reynsr5smb from binary cache ==> snappy: Successfully installed snappy-1.2.1-3lmcah5xq22gsi6qd6jst3reynsr5smb Search: 0.00s. Fetch: 0.56s. Install: 0.85s. Extract: 0.01s. Relocate: 0.01s. Total: 1.41s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/snappy-1.2.1-3lmcah5xq22gsi6qd6jst3reynsr5smb ==> Installing snappy-1.2.1-3lmcah5xq22gsi6qd6jst3reynsr5smb /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ejppghpfwihorwdkghrzqbo6embmmu7p # mctc-lib@0.3.2~ipo~json+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7e/7ef587f919d56c279c0b1591ead8d7d612f1aa8e2aa6c575ca900978a5be9047 ==> Extracting mctc-lib-0.3.2-ejppghpfwihorwdkghrzqbo6embmmu7p from binary cache ==> mctc-lib: Successfully installed mctc-lib-0.3.2-ejppghpfwihorwdkghrzqbo6embmmu7p Search: 0.00s. Fetch: 0.52s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/mctc-lib-0.3.2-ejppghpfwihorwdkghrzqbo6embmmu7p ==> Installing mctc-lib-0.3.2-ejppghpfwihorwdkghrzqbo6embmmu7p ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ssusaissjzjnhhycemnk76t2px4yycoy # hwloc@2.12.2~cairo~cuda~gl~level_zero~libudev+libxml2~nvml~opencl+pci~rocm build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1f/1fd776d4ede9f9586c4d9039f440836f455cd6684c0275afd47981f9dc928a69 ==> Extracting hwloc-2.12.2-ssusaissjzjnhhycemnk76t2px4yycoy from binary cache ==> hwloc: Successfully installed hwloc-2.12.2-ssusaissjzjnhhycemnk76t2px4yycoy Search: 0.00s. Fetch: 0.66s. Install: 0.24s. Extract: 0.20s. Relocate: 0.02s. Total: 0.90s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/hwloc-2.12.2-ssusaissjzjnhhycemnk76t2px4yycoy ==> Installing hwloc-2.12.2-ssusaissjzjnhhycemnk76t2px4yycoy ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /g2kleoj2djp6ynds7jctgyx2aifmksdb # gettext@0.23.1+bzip2+curses+git~libunistring+libxml2+pic+shared+tar+xz build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8a/8ab4a05e5b8927c52db4f41b078fb3c5479c5b850cb67cbd07e0775517aafd63 ==> Extracting gettext-0.23.1-g2kleoj2djp6ynds7jctgyx2aifmksdb from binary cache ==> gettext: Successfully installed gettext-0.23.1-g2kleoj2djp6ynds7jctgyx2aifmksdb Search: 0.00s. Fetch: 0.74s. Install: 0.78s. Extract: 0.74s. Relocate: 0.02s. Total: 1.53s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/gettext-0.23.1-g2kleoj2djp6ynds7jctgyx2aifmksdb ==> Installing gettext-0.23.1-g2kleoj2djp6ynds7jctgyx2aifmksdb /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /nhhaoc25xn6obkqkfuohzelzdgrlj3fv # libarchive@3.8.0+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/10/109348a21af3e3b50282dde36b9436f8a5ce9b36da68badacf082eb3556b6543 ==> Extracting libarchive-3.8.0-nhhaoc25xn6obkqkfuohzelzdgrlj3fv from binary cache ==> libarchive: Successfully installed libarchive-3.8.0-nhhaoc25xn6obkqkfuohzelzdgrlj3fv Search: 0.00s. Fetch: 0.69s. Install: 0.20s. Extract: 0.16s. Relocate: 0.02s. Total: 0.88s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libarchive-3.8.0-nhhaoc25xn6obkqkfuohzelzdgrlj3fv ==> Installing libarchive-3.8.0-nhhaoc25xn6obkqkfuohzelzdgrlj3fv /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ohrh5wgudyfsuzv5bnefpuvj5mexxigj # multicharge@0.3.1~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/bf/bf3130fd4bcb136a97ff2e715163329fc08b006e06ff9a7da94f449a275c640d ==> Extracting multicharge-0.3.1-ohrh5wgudyfsuzv5bnefpuvj5mexxigj from binary cache ==> multicharge: Successfully installed multicharge-0.3.1-ohrh5wgudyfsuzv5bnefpuvj5mexxigj Search: 0.00s. Fetch: 0.56s. Install: 0.07s. Extract: 0.04s. Relocate: 0.01s. Total: 0.63s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/multicharge-0.3.1-ohrh5wgudyfsuzv5bnefpuvj5mexxigj ==> Installing multicharge-0.3.1-ohrh5wgudyfsuzv5bnefpuvj5mexxigj ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ovznwztpvckccto2a5auisxnmeftv5l2 # findutils@4.10.0 build_system=autotools patches:=440b954 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e4/e45e64eb3a1567d2657fbd23fb75f85fb094115cfe4bbafe19e4b44dc9461a0b ==> Extracting findutils-4.10.0-ovznwztpvckccto2a5auisxnmeftv5l2 from binary cache ==> findutils: Successfully installed findutils-4.10.0-ovznwztpvckccto2a5auisxnmeftv5l2 Search: 0.00s. Fetch: 0.57s. Install: 0.11s. Extract: 0.07s. Relocate: 0.02s. Total: 0.68s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/findutils-4.10.0-ovznwztpvckccto2a5auisxnmeftv5l2 ==> Installing findutils-4.10.0-ovznwztpvckccto2a5auisxnmeftv5l2 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /doczdokfypagmtamj2yxyedx3ha5skf6 # c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/80/8031ac79e03fef9cd7a05e8b14557de42d8834978248689f780bffe419436176 ==> Extracting c-blosc2-2.15.1-doczdokfypagmtamj2yxyedx3ha5skf6 from binary cache ==> c-blosc2: Successfully installed c-blosc2-2.15.1-doczdokfypagmtamj2yxyedx3ha5skf6 Search: 0.00s. Fetch: 0.53s. Install: 0.07s. Extract: 0.03s. Relocate: 0.02s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/c-blosc2-2.15.1-doczdokfypagmtamj2yxyedx3ha5skf6 ==> Installing c-blosc2-2.15.1-doczdokfypagmtamj2yxyedx3ha5skf6 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3gu5dx3qiiqnytgfqbb3fvgnpxqm566j # libtool@2.4.7 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/72/72ca6d7c6aeee7311c1b3dade2b2136214d4ea5d5c13a69abc3b81945e68f389 ==> Extracting libtool-2.4.7-3gu5dx3qiiqnytgfqbb3fvgnpxqm566j from binary cache ==> libtool: Successfully installed libtool-2.4.7-3gu5dx3qiiqnytgfqbb3fvgnpxqm566j Search: 0.00s. Fetch: 0.54s. Install: 0.08s. Extract: 0.04s. Relocate: 0.02s. Total: 0.62s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libtool-2.4.7-3gu5dx3qiiqnytgfqbb3fvgnpxqm566j ==> Installing libtool-2.4.7-3gu5dx3qiiqnytgfqbb3fvgnpxqm566j ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /m7n6womoznhwsjop5j7e7zbak2frme4d # krb5@1.21.3+shared build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/2d/2d0679afc8532123443bd68317b2eb8ce86f52e93d14ddd9a2961e5e384525be ==> Extracting krb5-1.21.3-m7n6womoznhwsjop5j7e7zbak2frme4d from binary cache ==> krb5: Successfully installed krb5-1.21.3-m7n6womoznhwsjop5j7e7zbak2frme4d Search: 0.00s. Fetch: 0.50s. Install: 0.18s. Extract: 0.09s. Relocate: 0.03s. Total: 0.68s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/krb5-1.21.3-m7n6womoznhwsjop5j7e7zbak2frme4d ==> Installing krb5-1.21.3-m7n6womoznhwsjop5j7e7zbak2frme4d /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /hd6pdpegfkppea2cwzq6w2oseerb4gvq # dftd4@3.7.0~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3e/3e044d2ab5017f12726d23005e478cf65869a85acc1fdf0abd65a96b8e30d62e ==> Extracting dftd4-3.7.0-hd6pdpegfkppea2cwzq6w2oseerb4gvq from binary cache ==> dftd4: Successfully installed dftd4-3.7.0-hd6pdpegfkppea2cwzq6w2oseerb4gvq Search: 0.00s. Fetch: 0.54s. Install: 0.06s. Extract: 0.03s. Relocate: 0.01s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/dftd4-3.7.0-hd6pdpegfkppea2cwzq6w2oseerb4gvq ==> Installing dftd4-3.7.0-hd6pdpegfkppea2cwzq6w2oseerb4gvq ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /7epnjzktnfb347qtm5yg6swa5pva2ttj # python@3.13.8+bz2+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~tkinter+uuid+zlib build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/92/92d0a67753cff65a4cce89bc7300ae1b1ce7ca61bfb10cbcbab335d9cf2339e1 ==> Extracting python-3.13.8-7epnjzktnfb347qtm5yg6swa5pva2ttj from binary cache ==> python: Successfully installed python-3.13.8-7epnjzktnfb347qtm5yg6swa5pva2ttj Search: 0.00s. Fetch: 1.67s. Install: 4.30s. Extract: 4.13s. Relocate: 0.04s. Total: 5.97s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/python-3.13.8-7epnjzktnfb347qtm5yg6swa5pva2ttj ==> Installing python-3.13.8-7epnjzktnfb347qtm5yg6swa5pva2ttj /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3z57bin45zw23nfmu2ti22u3p4ibxc4l # python@3.14.0+bz2+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~tkinter+uuid+zlib+zstd build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/60/60361a0b46d4665a57075ded52a357f121400602340b5e586bd759dae45a3664 ==> Extracting python-3.14.0-3z57bin45zw23nfmu2ti22u3p4ibxc4l from binary cache ==> python: Successfully installed python-3.14.0-3z57bin45zw23nfmu2ti22u3p4ibxc4l Search: 0.00s. Fetch: 1.72s. Install: 4.52s. Extract: 4.45s. Relocate: 0.05s. Total: 6.25s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/python-3.14.0-3z57bin45zw23nfmu2ti22u3p4ibxc4l ==> Installing python-3.14.0-3z57bin45zw23nfmu2ti22u3p4ibxc4l /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ieafejowzvid2ondo5oobu4in4heveyy # python-venv@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7f/7fea6688931709e472156cb2a1f9bf517a8947835fabf0490e39125c6c453ef8 ==> Extracting python-venv-1.0-ieafejowzvid2ondo5oobu4in4heveyy from binary cache ==> python-venv: Successfully installed python-venv-1.0-ieafejowzvid2ondo5oobu4in4heveyy Search: 0.00s. Fetch: 0.45s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.49s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/python-venv-1.0-ieafejowzvid2ondo5oobu4in4heveyy ==> Installing python-venv-1.0-ieafejowzvid2ondo5oobu4in4heveyy ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /wttqctixb5gxlulpw72loekyxe36rdej # gmp@6.3.0+cxx build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3d/3daa329b43ec93008457e13f5ebc988b820990a2dcc39076da126e4fc5cf006c ==> Extracting gmp-6.3.0-wttqctixb5gxlulpw72loekyxe36rdej from binary cache ==> gmp: Successfully installed gmp-6.3.0-wttqctixb5gxlulpw72loekyxe36rdej Search: 0.00s. Fetch: 0.51s. Install: 0.12s. Extract: 0.03s. Relocate: 0.02s. Total: 0.64s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/gmp-6.3.0-wttqctixb5gxlulpw72loekyxe36rdej ==> Installing gmp-6.3.0-wttqctixb5gxlulpw72loekyxe36rdej ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /f2sgbgjhglnnhp7qh33z7jbnut454ftf # libxsmm@1.17-cp2k~debug~generator~header-only~large_jit_buffer~shared blas=default build_system=makefile commit=e0c4a2389afba36c453233ad7de07bd92c715bec wrap=0 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/90/90a33d17414918f47fc828e6ab1a782618996b412fb79d714b2eec680d804c1d ==> Extracting libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf from binary cache ==> libxsmm: Successfully installed libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf Search: 0.00s. Fetch: 0.55s. Install: 0.18s. Extract: 0.10s. Relocate: 0.06s. Total: 0.74s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf ==> Installing libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /gy7zrzklfgmyyu4gm2avclhgkk4vp27s # python-venv@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/35/35188037db262a669b1b3d8c5478110b427ab94c47619afb85a79b388c89eb0c ==> Extracting python-venv-1.0-gy7zrzklfgmyyu4gm2avclhgkk4vp27s from binary cache ==> python-venv: Successfully installed python-venv-1.0-gy7zrzklfgmyyu4gm2avclhgkk4vp27s Search: 0.00s. Fetch: 0.52s. Install: 0.31s. Extract: 0.01s. Relocate: 0.06s. Total: 0.83s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/python-venv-1.0-gy7zrzklfgmyyu4gm2avclhgkk4vp27s ==> Installing python-venv-1.0-gy7zrzklfgmyyu4gm2avclhgkk4vp27s /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /zjr3lthi4syrey3no5cvbgnv5ibxzrpx # numactl@2.0.18 build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e0/e017138d20325d5b97321abeaaa2070a1fd9e6469856a3618dcaa107a378fd57 ==> Extracting numactl-2.0.18-zjr3lthi4syrey3no5cvbgnv5ibxzrpx from binary cache ==> numactl: Successfully installed numactl-2.0.18-zjr3lthi4syrey3no5cvbgnv5ibxzrpx Search: 0.00s. Fetch: 0.51s. Install: 0.32s. Extract: 0.02s. Relocate: 0.02s. Total: 0.83s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/numactl-2.0.18-zjr3lthi4syrey3no5cvbgnv5ibxzrpx ==> Installing numactl-2.0.18-zjr3lthi4syrey3no5cvbgnv5ibxzrpx /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /e2zkgwi4xuqfq553iz7jg5tfugh27zgl # re2c@3.1~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e0/e08b861d6643c77ec22d3aac44f8755db7638c84bd45e2df69c0653475670f66 ==> Extracting re2c-3.1-e2zkgwi4xuqfq553iz7jg5tfugh27zgl from binary cache ==> re2c: Successfully installed re2c-3.1-e2zkgwi4xuqfq553iz7jg5tfugh27zgl Search: 0.00s. Fetch: 0.53s. Install: 0.33s. Extract: 0.03s. Relocate: 0.06s. Total: 0.87s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/re2c-3.1-e2zkgwi4xuqfq553iz7jg5tfugh27zgl ==> Installing re2c-3.1-e2zkgwi4xuqfq553iz7jg5tfugh27zgl /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /zfwl7vcof52a7dkzvb3ptntmlkjjkfzi # yaksa@0.4~cuda~level_zero~rocm build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b8/b8e32b5b914a00243a82de2e7f4c7f891d94a113e4a4153992d3c98138649a92 ==> Extracting yaksa-0.4-zfwl7vcof52a7dkzvb3ptntmlkjjkfzi from binary cache ==> yaksa: Successfully installed yaksa-0.4-zfwl7vcof52a7dkzvb3ptntmlkjjkfzi Search: 0.00s. Fetch: 0.61s. Install: 0.25s. Extract: 0.10s. Relocate: 0.12s. Total: 0.86s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/yaksa-0.4-zfwl7vcof52a7dkzvb3ptntmlkjjkfzi ==> Installing yaksa-0.4-zfwl7vcof52a7dkzvb3ptntmlkjjkfzi /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ctmtqawtfdap4x7mzrmysu4r2exfidfd # mgard@compat-2023-12-09~cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release commit=d61d8c06c49a72b2e582cc02de88b7b27e1275d2 generator=make patches:=3c72d1d,4cbb01c,7137bcb platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/83/83f0325f8658286099bf7f98ba1a0c65c8060682e31e63063345d603ef10c78b ==> Extracting mgard-compat-2023-12-09-ctmtqawtfdap4x7mzrmysu4r2exfidfd from binary cache ==> mgard: Successfully installed mgard-compat-2023-12-09-ctmtqawtfdap4x7mzrmysu4r2exfidfd Search: 0.00s. Fetch: 0.66s. Install: 0.38s. Extract: 0.30s. Relocate: 0.06s. Total: 1.05s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/mgard-compat-2023-12-09-ctmtqawtfdap4x7mzrmysu4r2exfidfd ==> Installing mgard-compat-2023-12-09-ctmtqawtfdap4x7mzrmysu4r2exfidfd /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /gw47qmfm5c7vz6mspld7oa2yumzxdivu # openssh@9.9p1+gssapi build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/05/0567ac0bee830b2e0901b23d6ed7f06d274c7e9e2262833b228e6f96c5f025bd ==> Extracting openssh-9.9p1-gw47qmfm5c7vz6mspld7oa2yumzxdivu from binary cache ==> openssh: Successfully installed openssh-9.9p1-gw47qmfm5c7vz6mspld7oa2yumzxdivu Search: 0.00s. Fetch: 0.57s. Install: 0.18s. Extract: 0.09s. Relocate: 0.03s. Total: 0.75s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/openssh-9.9p1-gw47qmfm5c7vz6mspld7oa2yumzxdivu ==> Installing openssh-9.9p1-gw47qmfm5c7vz6mspld7oa2yumzxdivu /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /65ziay3a7f72ipwegy5qxkomb4scfdd5 # greenx@2.2+ac+gmp~ipo~lbasis+minmax~paw+shared build_system=cmake build_type=Release generator=make patches:=6d591e2,96ab658 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/36/367aece701b9cff1c41e98bbba67e2dcf9ac51d4cef3581d64d1e31d993e9356 ==> Extracting greenx-2.2-65ziay3a7f72ipwegy5qxkomb4scfdd5 from binary cache ==> greenx: Successfully installed greenx-2.2-65ziay3a7f72ipwegy5qxkomb4scfdd5 Search: 0.00s. Fetch: 0.48s. Install: 0.05s. Extract: 0.02s. Relocate: 0.00s. Total: 0.54s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/greenx-2.2-65ziay3a7f72ipwegy5qxkomb4scfdd5 ==> Installing greenx-2.2-65ziay3a7f72ipwegy5qxkomb4scfdd5 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ws43m5lm5zv7txfj3kvw2swb4a5ii4au # py-pip@25.1.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1b/1b2c461fec2f2d03190e3849c573adec5ea13ced74ff0af7582f589658d07817 ==> Extracting py-pip-25.1.1-ws43m5lm5zv7txfj3kvw2swb4a5ii4au from binary cache ==> py-pip: Successfully installed py-pip-25.1.1-ws43m5lm5zv7txfj3kvw2swb4a5ii4au Search: 0.00s. Fetch: 0.60s. Install: 0.36s. Extract: 0.28s. Relocate: 0.06s. Total: 0.97s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pip-25.1.1-ws43m5lm5zv7txfj3kvw2swb4a5ii4au ==> Installing py-pip-25.1.1-ws43m5lm5zv7txfj3kvw2swb4a5ii4au ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /i6vshxm275d2kxj46hvw2vadstrimvml # mpich@4.3.2~argobots~cuda+fortran+hwloc+hydra~level_zero+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath~xpmem build_system=autotools datatype-engine=auto device=ch4 netmod=ofi pmi=default platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/53/537bf13e9c2bd188c4caceb6dc4d9fc756fb22c9e2a7e76f14d0d3b6e0df6c4d ==> Extracting mpich-4.3.2-i6vshxm275d2kxj46hvw2vadstrimvml from binary cache ==> mpich: Successfully installed mpich-4.3.2-i6vshxm275d2kxj46hvw2vadstrimvml Search: 0.00s. Fetch: 0.76s. Install: 1.42s. Extract: 1.32s. Relocate: 0.07s. Total: 2.18s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/mpich-4.3.2-i6vshxm275d2kxj46hvw2vadstrimvml ==> Installing mpich-4.3.2-i6vshxm275d2kxj46hvw2vadstrimvml /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /p3rzujkofqldahkbyn3a5qoo3ujvwsgp # py-pip@25.1.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/25/2513767c4c3b718e8bc23391bdc895b3cc261bb0d624852ff991b6c51de4ac77 ==> Extracting py-pip-25.1.1-p3rzujkofqldahkbyn3a5qoo3ujvwsgp from binary cache ==> py-pip: Successfully installed py-pip-25.1.1-p3rzujkofqldahkbyn3a5qoo3ujvwsgp Search: 0.00s. Fetch: 0.55s. Install: 0.48s. Extract: 0.28s. Relocate: 0.06s. Total: 1.03s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pip-25.1.1-p3rzujkofqldahkbyn3a5qoo3ujvwsgp ==> Installing py-pip-25.1.1-p3rzujkofqldahkbyn3a5qoo3ujvwsgp /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /hlwz6qdt44bcpd72m4bmseof5dfrgjs2 # ninja@1.13.0+re2c build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/77/774279b146012b33e1aa952b88ed30fd3242db9909215c4c8bf6d7eacb673697 ==> Extracting ninja-1.13.0-hlwz6qdt44bcpd72m4bmseof5dfrgjs2 from binary cache ==> ninja: Successfully installed ninja-1.13.0-hlwz6qdt44bcpd72m4bmseof5dfrgjs2 Search: 0.00s. Fetch: 0.57s. Install: 0.41s. Extract: 0.11s. Relocate: 0.06s. Total: 0.98s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/ninja-1.13.0-hlwz6qdt44bcpd72m4bmseof5dfrgjs2 ==> Installing ninja-1.13.0-hlwz6qdt44bcpd72m4bmseof5dfrgjs2 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /sy2pirfadr4mj3vvsnyzqresaggrgs5c # py-wheel@0.45.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/53/53360981875086d2c64f61265196c9ae042aef9e678ed2c55cfb7b62fc14f770 ==> Extracting py-wheel-0.45.1-sy2pirfadr4mj3vvsnyzqresaggrgs5c from binary cache ==> py-wheel: Successfully installed py-wheel-0.45.1-sy2pirfadr4mj3vvsnyzqresaggrgs5c Search: 0.00s. Fetch: 0.53s. Install: 0.05s. Extract: 0.02s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-wheel-0.45.1-sy2pirfadr4mj3vvsnyzqresaggrgs5c ==> Installing py-wheel-0.45.1-sy2pirfadr4mj3vvsnyzqresaggrgs5c /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /yq4vbjrcbqph7ru4quywy5rngzc4d6xf # parmetis@4.0.3~gdb~int64~ipo+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/5d/5d39509cf8c3c8ca1e055f30c83287c79248380e889e2ac8d150cf2024a9c5a5 ==> Extracting parmetis-4.0.3-yq4vbjrcbqph7ru4quywy5rngzc4d6xf from binary cache ==> parmetis: Successfully installed parmetis-4.0.3-yq4vbjrcbqph7ru4quywy5rngzc4d6xf Search: 0.00s. Fetch: 0.56s. Install: 0.27s. Extract: 0.01s. Relocate: 0.03s. Total: 0.83s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/parmetis-4.0.3-yq4vbjrcbqph7ru4quywy5rngzc4d6xf ==> Installing parmetis-4.0.3-yq4vbjrcbqph7ru4quywy5rngzc4d6xf ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /yrrymaabi4vb55mu3xfczjoewbozmtu3 # py-setuptools@79.0.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/0e/0e3553a77c3ca6b74b3c672791cb51b85c5dc63e879d8e2bdf0471e73d5797c5 ==> Extracting py-setuptools-79.0.1-yrrymaabi4vb55mu3xfczjoewbozmtu3 from binary cache ==> py-setuptools: Successfully installed py-setuptools-79.0.1-yrrymaabi4vb55mu3xfczjoewbozmtu3 Search: 0.00s. Fetch: 0.58s. Install: 1.17s. Extract: 0.25s. Relocate: 0.07s. Total: 1.75s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-79.0.1-yrrymaabi4vb55mu3xfczjoewbozmtu3 ==> Installing py-setuptools-79.0.1-yrrymaabi4vb55mu3xfczjoewbozmtu3 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /wnjk7lsvrqh464beoigg2ooj7xrwshee # git@2.48.1+man+nls+perl+subtree~tcltk build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/05/05317aa541885eb6f3744c25cf2d1c8ab6645872e80e6577309f4087b56a8e17 ==> Extracting git-2.48.1-wnjk7lsvrqh464beoigg2ooj7xrwshee from binary cache ==> git: Successfully installed git-2.48.1-wnjk7lsvrqh464beoigg2ooj7xrwshee Search: 0.00s. Fetch: 1.44s. Install: 2.05s. Extract: 1.84s. Relocate: 0.18s. Total: 3.49s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/git-2.48.1-wnjk7lsvrqh464beoigg2ooj7xrwshee ==> Installing git-2.48.1-wnjk7lsvrqh464beoigg2ooj7xrwshee ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ejpcvf4kyskv53zcgphx65sw7vliz67a # py-wheel@0.45.1 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8a/8adc9c2412d0c1177e185404b4e22a21e2fc6fa1ec32661643f28382bd1c6fee ==> Extracting py-wheel-0.45.1-ejpcvf4kyskv53zcgphx65sw7vliz67a from binary cache ==> py-wheel: Successfully installed py-wheel-0.45.1-ejpcvf4kyskv53zcgphx65sw7vliz67a Search: 0.00s. Fetch: 0.56s. Install: 1.30s. Extract: 0.02s. Relocate: 0.23s. Total: 1.86s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-wheel-0.45.1-ejpcvf4kyskv53zcgphx65sw7vliz67a ==> Installing py-wheel-0.45.1-ejpcvf4kyskv53zcgphx65sw7vliz67a /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jrdfcl6znl2xre52w5bglnr6uzn4qw6b # fxdiv@2020-04-17~ipo build_system=cmake build_type=Release commit=b408327ac2a15ec3e43352421954f5b1967701d1 generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8c/8c89607348968a574392b522b4a43f412a4e938fa3df9c05cf16744c987394e8 ==> Extracting fxdiv-2020-04-17-jrdfcl6znl2xre52w5bglnr6uzn4qw6b from binary cache ==> fxdiv: Successfully installed fxdiv-2020-04-17-jrdfcl6znl2xre52w5bglnr6uzn4qw6b Search: 0.00s. Fetch: 0.58s. Install: 0.98s. Extract: 0.01s. Relocate: 0.33s. Total: 1.57s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/fxdiv-2020-04-17-jrdfcl6znl2xre52w5bglnr6uzn4qw6b ==> Installing fxdiv-2020-04-17-jrdfcl6znl2xre52w5bglnr6uzn4qw6b /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /nb3zik7lhkwpmx7wzznwowckifgbq4qa # spla@1.6.1~cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/33/33098343a7280e00d5f69fa072da5853b687a265138e327d1303e3f3eb09dd67 ==> Extracting spla-1.6.1-nb3zik7lhkwpmx7wzznwowckifgbq4qa from binary cache ==> spla: Successfully installed spla-1.6.1-nb3zik7lhkwpmx7wzznwowckifgbq4qa Search: 0.00s. Fetch: 0.53s. Install: 1.95s. Extract: 0.02s. Relocate: 0.03s. Total: 2.48s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/spla-1.6.1-nb3zik7lhkwpmx7wzznwowckifgbq4qa ==> Installing spla-1.6.1-nb3zik7lhkwpmx7wzznwowckifgbq4qa ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /z3koroj5ngfkrehl4of3qvh4g5o6db6v # py-flit-core@3.12.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/26/26ce25bd1c6ece35d58717484f6fa6a9255c9f3c9628ffb4152c7087a446fadd ==> Extracting py-flit-core-3.12.0-z3koroj5ngfkrehl4of3qvh4g5o6db6v from binary cache ==> py-flit-core: Successfully installed py-flit-core-3.12.0-z3koroj5ngfkrehl4of3qvh4g5o6db6v Search: 0.00s. Fetch: 0.50s. Install: 0.15s. Extract: 0.02s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-flit-core-3.12.0-z3koroj5ngfkrehl4of3qvh4g5o6db6v ==> Installing py-flit-core-3.12.0-z3koroj5ngfkrehl4of3qvh4g5o6db6v ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /r2geojilqnnjven3fpq3l42pr77dasxw # py-six@1.17.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/83/834afa0c991873ffb5dac749a107c157f17b420e0dff416e8470866127a43c91 ==> Extracting py-six-1.17.0-r2geojilqnnjven3fpq3l42pr77dasxw from binary cache ==> py-six: Successfully installed py-six-1.17.0-r2geojilqnnjven3fpq3l42pr77dasxw Search: 0.00s. Fetch: 0.53s. Install: 0.55s. Extract: 0.01s. Relocate: 0.09s. Total: 1.09s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-six-1.17.0-r2geojilqnnjven3fpq3l42pr77dasxw ==> Installing py-six-1.17.0-r2geojilqnnjven3fpq3l42pr77dasxw /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /anxm7osq45harezvzxyjy6zc3eeecj75 # py-certifi@2025.7.14 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9f/9ffe292eedf29d6674bf76dbed5d5c9595bbaacc7bf6cf73d95f78a0646c1bec ==> Extracting py-certifi-2025.7.14-anxm7osq45harezvzxyjy6zc3eeecj75 from binary cache ==> py-certifi: Successfully installed py-certifi-2025.7.14-anxm7osq45harezvzxyjy6zc3eeecj75 Search: 0.00s. Fetch: 0.57s. Install: 1.46s. Extract: 0.01s. Relocate: 0.09s. Total: 2.03s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-certifi-2025.7.14-anxm7osq45harezvzxyjy6zc3eeecj75 ==> Installing py-certifi-2025.7.14-anxm7osq45harezvzxyjy6zc3eeecj75 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3qzdyp2k6wkvs6b7m2ptwaqgej3l6i65 # cpuinfo@2025-03-21~ipo build_system=cmake build_type=Release commit=5e3d2445e6a84d9599bee2bf78edbb4d80865e1d generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/eb/eb5dba055096ff76f74dc73b4550a38aaf08540e7639f06d5d0f02ca6894c947 ==> Extracting cpuinfo-2025-03-21-3qzdyp2k6wkvs6b7m2ptwaqgej3l6i65 from binary cache ==> cpuinfo: Successfully installed cpuinfo-2025-03-21-3qzdyp2k6wkvs6b7m2ptwaqgej3l6i65 Search: 0.00s. Fetch: 0.52s. Install: 1.13s. Extract: 0.01s. Relocate: 0.33s. Total: 1.65s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/cpuinfo-2025-03-21-3qzdyp2k6wkvs6b7m2ptwaqgej3l6i65 ==> Installing cpuinfo-2025-03-21-3qzdyp2k6wkvs6b7m2ptwaqgej3l6i65 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /nvsdlfd55zv5bgi2wfisrj233eivxnc5 # meson@1.8.5 build_system=python_pip patches:=0f0b1bd platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/56/56f725b35001fd330bda8e229f3b6cf0983fdb532a77c06d79b2ab8d5169d768 ==> Extracting meson-1.8.5-nvsdlfd55zv5bgi2wfisrj233eivxnc5 from binary cache ==> meson: Successfully installed meson-1.8.5-nvsdlfd55zv5bgi2wfisrj233eivxnc5 Search: 0.00s. Fetch: 0.59s. Install: 1.20s. Extract: 0.18s. Relocate: 0.07s. Total: 1.80s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/meson-1.8.5-nvsdlfd55zv5bgi2wfisrj233eivxnc5 ==> Installing meson-1.8.5-nvsdlfd55zv5bgi2wfisrj233eivxnc5 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /lg6n3eurg7h4nu4s5rxx57rzm6e2qfw3 # py-setuptools@80.9.0 build_system=generic platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/20/20250f16c96f5a9b165ea5e3ca8844a670d502e845c303de349915352a3c7711 ==> Extracting py-setuptools-80.9.0-lg6n3eurg7h4nu4s5rxx57rzm6e2qfw3 from binary cache ==> py-setuptools: Successfully installed py-setuptools-80.9.0-lg6n3eurg7h4nu4s5rxx57rzm6e2qfw3 Search: 0.00s. Fetch: 0.60s. Install: 0.82s. Extract: 0.25s. Relocate: 0.02s. Total: 1.42s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-80.9.0-lg6n3eurg7h4nu4s5rxx57rzm6e2qfw3 ==> Installing py-setuptools-80.9.0-lg6n3eurg7h4nu4s5rxx57rzm6e2qfw3 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /zbwvnwoxlfs75p45uduro5dtbgxgca6j # py-mpmath@1.3.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/dc/dc05aa9b0792149d0b85438d39118b84bef1e909555e6bc2bd4b5623b2e5423e ==> Extracting py-mpmath-1.3.0-zbwvnwoxlfs75p45uduro5dtbgxgca6j from binary cache ==> py-mpmath: Successfully installed py-mpmath-1.3.0-zbwvnwoxlfs75p45uduro5dtbgxgca6j Search: 0.00s. Fetch: 0.55s. Install: 0.41s. Extract: 0.08s. Relocate: 0.07s. Total: 0.97s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-mpmath-1.3.0-zbwvnwoxlfs75p45uduro5dtbgxgca6j ==> Installing py-mpmath-1.3.0-zbwvnwoxlfs75p45uduro5dtbgxgca6j /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /do2cvlpltnhlfm4kln7lbdgzqo4jesk5 # boost@1.86.0~atomic~charconv~chrono~clanglibcpp~cobalt~container~context~contract~coroutine~date_time~debug~exception~fiber~filesystem~graph~graph_parallel~icu~iostreams~json~locale~log~math+mpi~mqtt5+multithreaded~nowide~numpy+pic~program_options~python~random~regex~serialization+shared~signals2~singlethreaded~stacktrace~system~taggedlayout~test~thread~timer~type_erasure~url~versionedlayout~wave build_system=generic cxxstd=17 patches:=a440f96 visibility=hidden platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a1/a16a4253e72c4d27e50563397ab10851e2c9f7763a2e97d9845d34f4a4c6ede5 ==> Extracting boost-1.86.0-do2cvlpltnhlfm4kln7lbdgzqo4jesk5 from binary cache ==> boost: Successfully installed boost-1.86.0-do2cvlpltnhlfm4kln7lbdgzqo4jesk5 Search: 0.00s. Fetch: 0.92s. Install: 3.95s. Extract: 3.89s. Relocate: 0.03s. Total: 4.87s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/boost-1.86.0-do2cvlpltnhlfm4kln7lbdgzqo4jesk5 ==> Installing boost-1.86.0-do2cvlpltnhlfm4kln7lbdgzqo4jesk5 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jnbh54mghhywhsufiiihlfbvdpncvepg # py-protobuf@3.13.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ca/cab5e369e20b285ae37010f687d777a77039e328b0b12c02b3f41845d9c64f74 ==> Extracting py-protobuf-3.13.0-jnbh54mghhywhsufiiihlfbvdpncvepg from binary cache ==> py-protobuf: Successfully installed py-protobuf-3.13.0-jnbh54mghhywhsufiiihlfbvdpncvepg Search: 0.00s. Fetch: 0.58s. Install: 0.43s. Extract: 0.04s. Relocate: 0.04s. Total: 1.02s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-protobuf-3.13.0-jnbh54mghhywhsufiiihlfbvdpncvepg ==> Installing py-protobuf-3.13.0-jnbh54mghhywhsufiiihlfbvdpncvepg ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /cuh4wihx5pl5hwniwqaubkwd7smtbyen # netlib-scalapack@2.2.2~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d1/d125d846b18f93304bdf7ab4e8baa8bc826aae40d3ce811c0b72fc8f40d3e28f ==> Extracting netlib-scalapack-2.2.2-cuh4wihx5pl5hwniwqaubkwd7smtbyen from binary cache ==> netlib-scalapack: Successfully installed netlib-scalapack-2.2.2-cuh4wihx5pl5hwniwqaubkwd7smtbyen Search: 0.00s. Fetch: 0.55s. Install: 0.42s. Extract: 0.08s. Relocate: 0.03s. Total: 0.97s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/netlib-scalapack-2.2.2-cuh4wihx5pl5hwniwqaubkwd7smtbyen ==> Installing netlib-scalapack-2.2.2-cuh4wihx5pl5hwniwqaubkwd7smtbyen /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /6ry45me4fcqwb2y4dbpn35b5dj7m3pix # py-packaging@25.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6a/6aa2aedf1ed66dd030b6b1baf562aad1a2a13aa864eb83540b144fb3a471b0bc ==> Extracting py-packaging-25.0-6ry45me4fcqwb2y4dbpn35b5dj7m3pix from binary cache ==> py-packaging: Successfully installed py-packaging-25.0-6ry45me4fcqwb2y4dbpn35b5dj7m3pix Search: 0.00s. Fetch: 0.51s. Install: 0.44s. Extract: 0.02s. Relocate: 0.17s. Total: 0.95s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-packaging-25.0-6ry45me4fcqwb2y4dbpn35b5dj7m3pix ==> Installing py-packaging-25.0-6ry45me4fcqwb2y4dbpn35b5dj7m3pix /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /hgdfyjucljtqr7jvetfvovag6osejr6s # py-cython@3.1.3 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d6/d6692ae0083399b55ca56534725bfc11306873602bbfb75f5a57a4dcfa176bd2 ==> Extracting py-cython-3.1.3-hgdfyjucljtqr7jvetfvovag6osejr6s from binary cache ==> py-cython: Successfully installed py-cython-3.1.3-hgdfyjucljtqr7jvetfvovag6osejr6s Search: 0.00s. Fetch: 0.82s. Install: 0.77s. Extract: 0.52s. Relocate: 0.09s. Total: 1.58s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-cython-3.1.3-hgdfyjucljtqr7jvetfvovag6osejr6s ==> Installing py-cython-3.1.3-hgdfyjucljtqr7jvetfvovag6osejr6s /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /iqhkaprju6xchnlcuqafzqahrvtpdavl # sleef@3.8~ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3f/3fcf933407f34b1ac12a973123646d377cba025afcaa2db50946864b2592f258 ==> Extracting sleef-3.8-iqhkaprju6xchnlcuqafzqahrvtpdavl from binary cache ==> sleef: Successfully installed sleef-3.8-iqhkaprju6xchnlcuqafzqahrvtpdavl Search: 0.00s. Fetch: 0.61s. Install: 0.22s. Extract: 0.05s. Relocate: 0.02s. Total: 0.83s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/sleef-3.8-iqhkaprju6xchnlcuqafzqahrvtpdavl ==> Installing sleef-3.8-iqhkaprju6xchnlcuqafzqahrvtpdavl ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /esyp7dxqv3yubskmiu6pwc5bdiekerj3 # superlu-dist@7.2.0~cuda~int64~ipo+openmp+parmetis~rocm+shared build_system=cmake build_type=Release generator=make patches:=8da9e21 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/25/257412dd99fd8a7b3b3887c87876fc34cc8fe5f82d91cf4e77d83fbe5a4ce8a0 ==> Extracting superlu-dist-7.2.0-esyp7dxqv3yubskmiu6pwc5bdiekerj3 from binary cache ==> superlu-dist: Successfully installed superlu-dist-7.2.0-esyp7dxqv3yubskmiu6pwc5bdiekerj3 Search: 0.00s. Fetch: 0.55s. Install: 0.40s. Extract: 0.09s. Relocate: 0.28s. Total: 0.95s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/superlu-dist-7.2.0-esyp7dxqv3yubskmiu6pwc5bdiekerj3 ==> Installing superlu-dist-7.2.0-esyp7dxqv3yubskmiu6pwc5bdiekerj3 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /dinugkzznuv2ckyvulao5u2aquktnlc5 # pika@0.34.0~apex~cuda~examples~generic_coroutines~ipo+mpi~rocm~sanitizers+shared~stdexec~tracy~valgrind build_system=cmake build_type=Release cxxstd=17 generator=ninja malloc=mimalloc platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/50/50cf76c13774fdb792644020a06a29ab216bcb258266df9e5d67152a226e80fd ==> Extracting pika-0.34.0-dinugkzznuv2ckyvulao5u2aquktnlc5 from binary cache ==> pika: Successfully installed pika-0.34.0-dinugkzznuv2ckyvulao5u2aquktnlc5 Search: 0.00s. Fetch: 0.59s. Install: 0.55s. Extract: 0.16s. Relocate: 0.04s. Total: 1.14s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pika-0.34.0-dinugkzznuv2ckyvulao5u2aquktnlc5 ==> Installing pika-0.34.0-dinugkzznuv2ckyvulao5u2aquktnlc5 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /7dvycreekvxrq3ywqli5xasu7jfc6c2c # py-cython@3.0.12 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d6/d6a1677dc08a5c7011b3d03c15623194d063da62b889109e5066d77f6ae3bcec ==> Extracting py-cython-3.0.12-7dvycreekvxrq3ywqli5xasu7jfc6c2c from binary cache ==> py-cython: Successfully installed py-cython-3.0.12-7dvycreekvxrq3ywqli5xasu7jfc6c2c Search: 0.00s. Fetch: 0.69s. Install: 0.91s. Extract: 0.60s. Relocate: 0.04s. Total: 1.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-cython-3.0.12-7dvycreekvxrq3ywqli5xasu7jfc6c2c ==> Installing py-cython-3.0.12-7dvycreekvxrq3ywqli5xasu7jfc6c2c /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /gltg4iqphwsdqz6mehwo7byaab553wwt # elpa@2025.06.001~autotune~cuda+mpi+openmp~rocm build_system=autotools platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3c/3c79b5b94af5d1270f5f2530d8daba33a62449914d74f97cc947cfb2f22b6fac ==> Extracting elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt from binary cache ==> elpa: Successfully installed elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt Search: 0.00s. Fetch: 0.69s. Install: 0.45s. Extract: 0.35s. Relocate: 0.06s. Total: 1.14s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt ==> Installing elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /vgqz4xkry5jzrxv55lyk7eh6cqatnouw # fp16@2020-05-14~ipo build_system=cmake build_type=Release commit=4dfe081cf6bcd15db339cf2680b9281b8451eeb3 generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ec1fa914c749c6fb555de541e77cdf545f63c252b008d0e6675acff51b36bbe7 ==> Extracting fp16-2020-05-14-vgqz4xkry5jzrxv55lyk7eh6cqatnouw from binary cache ==> fp16: Successfully installed fp16-2020-05-14-vgqz4xkry5jzrxv55lyk7eh6cqatnouw Search: 0.00s. Fetch: 0.59s. Install: 0.16s. Extract: 0.01s. Relocate: 0.13s. Total: 0.75s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/fp16-2020-05-14-vgqz4xkry5jzrxv55lyk7eh6cqatnouw ==> Installing fp16-2020-05-14-vgqz4xkry5jzrxv55lyk7eh6cqatnouw /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /j34b7izpvc53dvgdsiijyntkuuinpjff # py-fypp@3.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cc/cc066216a3c04e75dbe55aedd484b2ce615c365fdb2a98df98077c84cc09a984 ==> Extracting py-fypp-3.1-j34b7izpvc53dvgdsiijyntkuuinpjff from binary cache ==> py-fypp: Successfully installed py-fypp-3.1-j34b7izpvc53dvgdsiijyntkuuinpjff Search: 0.00s. Fetch: 0.57s. Install: 0.21s. Extract: 0.01s. Relocate: 0.07s. Total: 0.78s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-fypp-3.1-j34b7izpvc53dvgdsiijyntkuuinpjff ==> Installing py-fypp-3.1-j34b7izpvc53dvgdsiijyntkuuinpjff /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /isfmyvxiduvninz3abg2bdouzhtf6r2r # py-calver@2025.4.17 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8c/8c26d734f48caebd7d7e7201d672172b02b8550d66b1af93a0d241f9f6ff8010 ==> Extracting py-calver-2025.4.17-isfmyvxiduvninz3abg2bdouzhtf6r2r from binary cache ==> py-calver: Successfully installed py-calver-2025.4.17-isfmyvxiduvninz3abg2bdouzhtf6r2r Search: 0.00s. Fetch: 0.55s. Install: 0.96s. Extract: 0.01s. Relocate: 0.09s. Total: 1.51s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-calver-2025.4.17-isfmyvxiduvninz3abg2bdouzhtf6r2r ==> Installing py-calver-2025.4.17-isfmyvxiduvninz3abg2bdouzhtf6r2r /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /zm44eh5uuk3jvi7ghzetom65fq4xlbzz # py-typing-extensions@4.14.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/42/42b0459db6094a213a447834d6088f701269ebf50f5c7555a0030df007e42ccb ==> Extracting py-typing-extensions-4.14.1-zm44eh5uuk3jvi7ghzetom65fq4xlbzz from binary cache ==> py-typing-extensions: Successfully installed py-typing-extensions-4.14.1-zm44eh5uuk3jvi7ghzetom65fq4xlbzz Search: 0.00s. Fetch: 0.50s. Install: 0.08s. Extract: 0.01s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-typing-extensions-4.14.1-zm44eh5uuk3jvi7ghzetom65fq4xlbzz ==> Installing py-typing-extensions-4.14.1-zm44eh5uuk3jvi7ghzetom65fq4xlbzz ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5xc6tgqi5w5q2wmmofvh25a7rd4im5u2 # py-networkx@3.5~default~extra build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/60/60cb5443a3415d86b5160af117eaa119f03ea7bdeeace2acc59161b788b09a6f ==> Extracting py-networkx-3.5-5xc6tgqi5w5q2wmmofvh25a7rd4im5u2 from binary cache ==> py-networkx: Successfully installed py-networkx-3.5-5xc6tgqi5w5q2wmmofvh25a7rd4im5u2 Search: 0.00s. Fetch: 0.64s. Install: 0.40s. Extract: 0.34s. Relocate: 0.03s. Total: 1.04s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-networkx-3.5-5xc6tgqi5w5q2wmmofvh25a7rd4im5u2 ==> Installing py-networkx-3.5-5xc6tgqi5w5q2wmmofvh25a7rd4im5u2 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /um4chslp2jfe7kjff2ynrtcu3i5o5gtd # libxc@7.0.0~cuda+fortran~ipo+kxc~lxc+shared build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a7/a76bfd185ba1e2c63269586b7d50220a4160481eec7cc469df71cfaacf2b8efa ==> Extracting libxc-7.0.0-um4chslp2jfe7kjff2ynrtcu3i5o5gtd from binary cache ==> libxc: Successfully installed libxc-7.0.0-um4chslp2jfe7kjff2ynrtcu3i5o5gtd Search: 0.00s. Fetch: 0.79s. Install: 0.90s. Extract: 0.79s. Relocate: 0.03s. Total: 1.69s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libxc-7.0.0-um4chslp2jfe7kjff2ynrtcu3i5o5gtd ==> Installing libxc-7.0.0-um4chslp2jfe7kjff2ynrtcu3i5o5gtd /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /euzq6g7ucvxjtqjgetifaviurxi4akfl # libint@2.11.1~cxx~debug+fma+fortran~generic+shared build_system=autotools tune=cp2k-lmax-5 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/82/82ffadb610794fdd64fba6ece4be679f8577aa11154d5daa12d540866b25e8d3 ==> Extracting libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl from binary cache ==> libint: Successfully installed libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl Search: 0.00s. Fetch: 0.95s. Install: 1.57s. Extract: 1.31s. Relocate: 0.10s. Total: 2.52s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl ==> Installing libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /gqz3qhrl3nvnaii44gnkmynyypfrwimt # py-pyyaml@6.0.3+libyaml build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a3/a3d5f69d50e632eb7ac9215c6ed0f15a57bf3730628742ce00b4bb1713049ade ==> Extracting py-pyyaml-6.0.3-gqz3qhrl3nvnaii44gnkmynyypfrwimt from binary cache ==> py-pyyaml: Successfully installed py-pyyaml-6.0.3-gqz3qhrl3nvnaii44gnkmynyypfrwimt Search: 0.00s. Fetch: 0.53s. Install: 0.07s. Extract: 0.02s. Relocate: 0.01s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pyyaml-6.0.3-gqz3qhrl3nvnaii44gnkmynyypfrwimt ==> Installing py-pyyaml-6.0.3-gqz3qhrl3nvnaii44gnkmynyypfrwimt /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /kcnghjwvxo43xx7vlcdldspbcs3fomyp # costa@2.2.4~apps~benchmarks~ipo~profiling+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/81/810dd96af76fc266ea7d5c690914c6fae74f2d7001e6666e95d3972944b72490 ==> Extracting costa-2.2.4-kcnghjwvxo43xx7vlcdldspbcs3fomyp from binary cache ==> costa: Successfully installed costa-2.2.4-kcnghjwvxo43xx7vlcdldspbcs3fomyp Search: 0.00s. Fetch: 0.54s. Install: 0.39s. Extract: 0.02s. Relocate: 0.24s. Total: 0.93s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/costa-2.2.4-kcnghjwvxo43xx7vlcdldspbcs3fomyp ==> Installing costa-2.2.4-kcnghjwvxo43xx7vlcdldspbcs3fomyp /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /sct3nots35dn6amxeen7za2bkhaqem7h # py-idna@3.10 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/73/7304890cc631491697be07d96eb366452175a3981ae654d513581e557ae572ad ==> Extracting py-idna-3.10-sct3nots35dn6amxeen7za2bkhaqem7h from binary cache ==> py-idna: Successfully installed py-idna-3.10-sct3nots35dn6amxeen7za2bkhaqem7h Search: 0.00s. Fetch: 0.48s. Install: 0.24s. Extract: 0.02s. Relocate: 0.07s. Total: 0.73s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-idna-3.10-sct3nots35dn6amxeen7za2bkhaqem7h ==> Installing py-idna-3.10-sct3nots35dn6amxeen7za2bkhaqem7h /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /n3iya35j2mzmzoe6ypkbur4r4n7bjcsf # psimd@2020-05-17~ipo build_system=cmake build_type=Release commit=072586a71b55b7f8c584153d223e95687148a900 generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/48/4848c9249d734b3879c8fd5bb9f6faac2d4915518a04a0ffc28d67837e276dbe ==> Extracting psimd-2020-05-17-n3iya35j2mzmzoe6ypkbur4r4n7bjcsf from binary cache ==> psimd: Successfully installed psimd-2020-05-17-n3iya35j2mzmzoe6ypkbur4r4n7bjcsf Search: 0.00s. Fetch: 0.53s. Install: 1.18s. Extract: 0.01s. Relocate: 0.33s. Total: 1.71s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/psimd-2020-05-17-n3iya35j2mzmzoe6ypkbur4r4n7bjcsf ==> Installing psimd-2020-05-17-n3iya35j2mzmzoe6ypkbur4r4n7bjcsf /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /7ctw7st2voslh47yyfdjunua7u5coh5d # plumed@2.9.2+gsl+mpi+shared arrayfire=none build_system=autotools optional_modules:=all platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f2/f263d1631348651e899e2cec697b5920599b0d9fd551c094adec4cb451f1131d ==> Extracting plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d from binary cache ==> plumed: Successfully installed plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d Search: 0.00s. Fetch: 0.68s. Install: 0.54s. Extract: 0.41s. Relocate: 0.10s. Total: 1.22s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d ==> Installing plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /vlahkxnl6hg4wf2qrytfnu4vypimufia # py-pathspec@0.12.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/78/7840e4e50410e6515bfedc731fcbcaa59e658dd38861eb0eb0ae60c3914ce7ab ==> Extracting py-pathspec-0.12.1-vlahkxnl6hg4wf2qrytfnu4vypimufia from binary cache ==> py-pathspec: Successfully installed py-pathspec-0.12.1-vlahkxnl6hg4wf2qrytfnu4vypimufia Search: 0.00s. Fetch: 0.55s. Install: 0.11s. Extract: 0.01s. Relocate: 0.07s. Total: 0.66s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pathspec-0.12.1-vlahkxnl6hg4wf2qrytfnu4vypimufia ==> Installing py-pathspec-0.12.1-vlahkxnl6hg4wf2qrytfnu4vypimufia /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /xqd5ohe4kk4pjhqvxbba5fknhkoc3ors # pthreadpool@2023-08-29~ipo build_system=cmake build_type=Release commit=4fe0e1e183925bf8cfa6aae24237e724a96479b8 generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/70/70998feb8edef83a09fec90b0642dc6f0e46c6b6fc168c7a4461cb474ace0e5a ==> Extracting pthreadpool-2023-08-29-xqd5ohe4kk4pjhqvxbba5fknhkoc3ors from binary cache ==> pthreadpool: Successfully installed pthreadpool-2023-08-29-xqd5ohe4kk4pjhqvxbba5fknhkoc3ors Search: 0.00s. Fetch: 0.63s. Install: 0.06s. Extract: 0.01s. Relocate: 0.02s. Total: 0.70s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pthreadpool-2023-08-29-xqd5ohe4kk4pjhqvxbba5fknhkoc3ors ==> Installing pthreadpool-2023-08-29-xqd5ohe4kk4pjhqvxbba5fknhkoc3ors /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /p6aczwjo4o53lhbd5fojvz5q5jqpnqlj # cosma@2.7.0~apps~cuda~gpu_direct~ipo~profiling~rocm+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7b/7b16a5547da72dc76fae654e30a3dcfc5b4fd0d95240af12155bfdce6c61a9d9 ==> Extracting cosma-2.7.0-p6aczwjo4o53lhbd5fojvz5q5jqpnqlj from binary cache ==> cosma: Successfully installed cosma-2.7.0-p6aczwjo4o53lhbd5fojvz5q5jqpnqlj Search: 0.00s. Fetch: 0.56s. Install: 0.17s. Extract: 0.03s. Relocate: 0.01s. Total: 0.73s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/cosma-2.7.0-p6aczwjo4o53lhbd5fojvz5q5jqpnqlj ==> Installing cosma-2.7.0-p6aczwjo4o53lhbd5fojvz5q5jqpnqlj ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5pordz7vgzp46rnfoody3ivwkbnu7fts # pexsi@2.0.0+fortran~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/77/7747a76919c77421098fef664508225aafacc066230185132964f2259c431e71 ==> Extracting pexsi-2.0.0-5pordz7vgzp46rnfoody3ivwkbnu7fts from binary cache ==> pexsi: Successfully installed pexsi-2.0.0-5pordz7vgzp46rnfoody3ivwkbnu7fts Search: 0.00s. Fetch: 0.54s. Install: 0.18s. Extract: 0.06s. Relocate: 0.09s. Total: 0.72s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/pexsi-2.0.0-5pordz7vgzp46rnfoody3ivwkbnu7fts ==> Installing pexsi-2.0.0-5pordz7vgzp46rnfoody3ivwkbnu7fts /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /o7w75nyyktzikinujsep5qg32ytawq2q # nvtx@3.2.1+python build_system=generic patches:=8f82f00 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fb/fb92ad4e92ae4933a79727acb8ff633ab09267574b640b563f8e48d821c90e4a ==> Extracting nvtx-3.2.1-o7w75nyyktzikinujsep5qg32ytawq2q from binary cache ==> nvtx: Successfully installed nvtx-3.2.1-o7w75nyyktzikinujsep5qg32ytawq2q Search: 0.00s. Fetch: 0.57s. Install: 0.53s. Extract: 0.03s. Relocate: 0.13s. Total: 1.10s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/nvtx-3.2.1-o7w75nyyktzikinujsep5qg32ytawq2q ==> Installing nvtx-3.2.1-o7w75nyyktzikinujsep5qg32ytawq2q /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5yh36cykpeyg32rai66uojdbgx5ms67w # tblite@0.5.0~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4d/4d387e92d67ad025cc92b0701cd6fbe528fcd98a7619685e51c65843c86799b6 ==> Extracting tblite-0.5.0-5yh36cykpeyg32rai66uojdbgx5ms67w from binary cache ==> tblite: Successfully installed tblite-0.5.0-5yh36cykpeyg32rai66uojdbgx5ms67w Search: 0.00s. Fetch: 0.72s. Install: 0.35s. Extract: 0.29s. Relocate: 0.01s. Total: 1.07s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/tblite-0.5.0-5yh36cykpeyg32rai66uojdbgx5ms67w ==> Installing tblite-0.5.0-5yh36cykpeyg32rai66uojdbgx5ms67w /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3phmfznadpqr34nm373nas7efvhwgxxf # py-charset-normalizer@3.4.4 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/98/98fcc4e6b00f239e2c1b9bfb36b779fca81e9bc09c52513e712f42593e90947f ==> Extracting py-charset-normalizer-3.4.4-3phmfznadpqr34nm373nas7efvhwgxxf from binary cache ==> py-charset-normalizer: Successfully installed py-charset-normalizer-3.4.4-3phmfznadpqr34nm373nas7efvhwgxxf Search: 0.00s. Fetch: 0.58s. Install: 0.76s. Extract: 0.02s. Relocate: 0.09s. Total: 1.34s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-charset-normalizer-3.4.4-3phmfznadpqr34nm373nas7efvhwgxxf ==> Installing py-charset-normalizer-3.4.4-3phmfznadpqr34nm373nas7efvhwgxxf /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /4rn7cige7eevegk72sbxwrm4cs37mkno # libsmeagol@1.2 build_system=makefile commit=fefed1bb4fceca584c3014debb169e8ed4ce1289 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b4/b4f553a419f52f31674c0847d1a06d79512b9d5d2dfefbcf27fcdf03e31d2e95 ==> Extracting libsmeagol-1.2-4rn7cige7eevegk72sbxwrm4cs37mkno from binary cache ==> libsmeagol: Successfully installed libsmeagol-1.2-4rn7cige7eevegk72sbxwrm4cs37mkno Search: 0.00s. Fetch: 0.61s. Install: 1.03s. Extract: 0.20s. Relocate: 0.54s. Total: 1.64s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libsmeagol-1.2-4rn7cige7eevegk72sbxwrm4cs37mkno ==> Installing libsmeagol-1.2-4rn7cige7eevegk72sbxwrm4cs37mkno /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /4ylgtnqsigviz6jetoddyyxzeclgwujm # hdf5@1.14.6~cxx+fortran+hl~ipo~java~map+mpi+shared~subfiling~szip~threadsafe+tools api=default build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/64/6488841f47ff71d1d3a7590c69b0d4e3532d690abc19941daf2955c01541aa1e ==> Extracting hdf5-1.14.6-4ylgtnqsigviz6jetoddyyxzeclgwujm from binary cache ==> hdf5: Successfully installed hdf5-1.14.6-4ylgtnqsigviz6jetoddyyxzeclgwujm Search: 0.00s. Fetch: 0.64s. Install: 1.11s. Extract: 0.27s. Relocate: 0.43s. Total: 1.75s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/hdf5-1.14.6-4ylgtnqsigviz6jetoddyyxzeclgwujm ==> Installing hdf5-1.14.6-4ylgtnqsigviz6jetoddyyxzeclgwujm /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jg3xdy5oyefxx7sqbsmzgncj2jnizcj5 # libcatalyst@2.0.0~conduit~fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ca/caaa57dcaff856cee4aa841ccc562cf85fdcb9370bb8b44d5acb153505018f39 ==> Extracting libcatalyst-2.0.0-jg3xdy5oyefxx7sqbsmzgncj2jnizcj5 from binary cache ==> libcatalyst: Successfully installed libcatalyst-2.0.0-jg3xdy5oyefxx7sqbsmzgncj2jnizcj5 Search: 0.00s. Fetch: 0.58s. Install: 0.69s. Extract: 0.05s. Relocate: 0.03s. Total: 1.27s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libcatalyst-2.0.0-jg3xdy5oyefxx7sqbsmzgncj2jnizcj5 ==> Installing libcatalyst-2.0.0-jg3xdy5oyefxx7sqbsmzgncj2jnizcj5 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /wcfcjh346qb7ie7r27ydtl7vwi7gtdr2 # fftw@3.3.10+mpi+openmp~pfft_patches+shared build_system=autotools patches:=872cff9 precision:=double,float platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d5/d56a95acee60d275a71467a605e31f92dc69b6530720fcd18902878603219030 ==> Extracting fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2 from binary cache ==> fftw: Successfully installed fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2 Search: 0.00s. Fetch: 0.71s. Install: 0.27s. Extract: 0.22s. Relocate: 0.03s. Total: 0.99s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2 ==> Installing fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /3v4lzom4g4l7rmav4r3aq4kyg6hp2x5t # mimic-mcl@3.0.0~coverage+fortran~ipo+mpi_f08+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/61/6192e2639f839dae0430d09c1b229d2aa1deb6fd1dc7100b77c7437e0739edeb ==> Extracting mimic-mcl-3.0.0-3v4lzom4g4l7rmav4r3aq4kyg6hp2x5t from binary cache ==> mimic-mcl: Successfully installed mimic-mcl-3.0.0-3v4lzom4g4l7rmav4r3aq4kyg6hp2x5t Search: 0.00s. Fetch: 0.52s. Install: 0.65s. Extract: 0.01s. Relocate: 0.02s. Total: 1.17s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/mimic-mcl-3.0.0-3v4lzom4g4l7rmav4r3aq4kyg6hp2x5t ==> Installing mimic-mcl-3.0.0-3v4lzom4g4l7rmav4r3aq4kyg6hp2x5t /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5ibvhzasxq2bwqbqqz5nk4xotqclvasy # umpire@2025.03.0~asan~backtrace+c~cuda~dev_benchmarks~device_alloc~deviceconst~examples+fmt_header_only~fortran~ipc_shmem~ipo+mpi~mpi3_shmem~numa~omptarget+openmp~rocm~sanitizer_tests+shared~sqlite_experimental~tools~werror build_system=cmake build_type=Release commit=1ed0669c57f041baa1f1070693991c3a7a43e7ee generator=make tests=none platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b6/b647de36177611885d142e8bb2c960fcb264df46e05ad465038cdd1d578a0894 ==> Extracting umpire-2025.03.0-5ibvhzasxq2bwqbqqz5nk4xotqclvasy from binary cache ==> umpire: Successfully installed umpire-2025.03.0-5ibvhzasxq2bwqbqqz5nk4xotqclvasy Search: 0.00s. Fetch: 0.60s. Install: 0.33s. Extract: 0.05s. Relocate: 0.03s. Total: 0.93s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/umpire-2025.03.0-5ibvhzasxq2bwqbqqz5nk4xotqclvasy ==> Installing umpire-2025.03.0-5ibvhzasxq2bwqbqqz5nk4xotqclvasy ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5jyuqjcbrr5hrvjddzj6o4ol2hkl3vjy # py-pyproject-metadata@0.9.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/bb/bbf6fdeda1322e1d9bd973fab0881aa14becaacf06bb38312e284f3ac23af385 ==> Extracting py-pyproject-metadata-0.9.1-5jyuqjcbrr5hrvjddzj6o4ol2hkl3vjy from binary cache ==> py-pyproject-metadata: Successfully installed py-pyproject-metadata-0.9.1-5jyuqjcbrr5hrvjddzj6o4ol2hkl3vjy Search: 0.00s. Fetch: 0.54s. Install: 0.05s. Extract: 0.01s. Relocate: 0.00s. Total: 0.59s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pyproject-metadata-0.9.1-5jyuqjcbrr5hrvjddzj6o4ol2hkl3vjy ==> Installing py-pyproject-metadata-0.9.1-5jyuqjcbrr5hrvjddzj6o4ol2hkl3vjy ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /2fbfkzzrvw7ba6nnc72bdn7pcsk3w4g3 # trexio@2.5.0+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cd/cd85bd6343141b7b58e607d68f1f57ae35a031cef79d8c0ce66d77a89f173100 ==> Extracting trexio-2.5.0-2fbfkzzrvw7ba6nnc72bdn7pcsk3w4g3 from binary cache ==> trexio: Successfully installed trexio-2.5.0-2fbfkzzrvw7ba6nnc72bdn7pcsk3w4g3 Search: 0.00s. Fetch: 0.51s. Install: 0.06s. Extract: 0.02s. Relocate: 0.01s. Total: 0.57s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/trexio-2.5.0-2fbfkzzrvw7ba6nnc72bdn7pcsk3w4g3 ==> Installing trexio-2.5.0-2fbfkzzrvw7ba6nnc72bdn7pcsk3w4g3 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ji2wx5ppoh2re6yfxlxb6fsdi7q7www3 # libvdwxc@0.4.0+mpi~pfft build_system=autotools patches:=efe99ea platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/db/db52a4bb7861456d42080e39bf42f8cf72fffd902be3619318929824453cfd71 ==> Extracting libvdwxc-0.4.0-ji2wx5ppoh2re6yfxlxb6fsdi7q7www3 from binary cache ==> libvdwxc: Successfully installed libvdwxc-0.4.0-ji2wx5ppoh2re6yfxlxb6fsdi7q7www3 Search: 0.00s. Fetch: 0.58s. Install: 0.14s. Extract: 0.07s. Relocate: 0.04s. Total: 0.72s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/libvdwxc-0.4.0-ji2wx5ppoh2re6yfxlxb6fsdi7q7www3 ==> Installing libvdwxc-0.4.0-ji2wx5ppoh2re6yfxlxb6fsdi7q7www3 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /47hgq5becaqv2lqrmbz4wnjt4jzl2dtj # py-setuptools-scm@8.2.1+toml build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/12/1200c3d430d05c0165dc2dd042fffc204c213aa3c1876cc12191751504f35e1c ==> Extracting py-setuptools-scm-8.2.1-47hgq5becaqv2lqrmbz4wnjt4jzl2dtj from binary cache ==> py-setuptools-scm: Successfully installed py-setuptools-scm-8.2.1-47hgq5becaqv2lqrmbz4wnjt4jzl2dtj Search: 0.00s. Fetch: 0.57s. Install: 0.19s. Extract: 0.02s. Relocate: 0.13s. Total: 0.76s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-scm-8.2.1-47hgq5becaqv2lqrmbz4wnjt4jzl2dtj ==> Installing py-setuptools-scm-8.2.1-47hgq5becaqv2lqrmbz4wnjt4jzl2dtj /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /awy4owaalmjiraalrvye6zxxidlfwliu # 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=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/86/8630e401bf4e43509629e17c3c9c2275fbe8328fd423f4b31cda288da18ab8ed ==> Extracting spfft-1.1.1-awy4owaalmjiraalrvye6zxxidlfwliu from binary cache ==> spfft: Successfully installed spfft-1.1.1-awy4owaalmjiraalrvye6zxxidlfwliu Search: 0.00s. Fetch: 0.52s. Install: 0.11s. Extract: 0.02s. Relocate: 0.01s. Total: 0.63s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/spfft-1.1.1-awy4owaalmjiraalrvye6zxxidlfwliu ==> Installing spfft-1.1.1-awy4owaalmjiraalrvye6zxxidlfwliu /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /k6o2av76ccjkd3phzgzhiyvnh2fpxsys # py-markupsafe@3.0.2 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/55/556aec1d76a197d0dd0e6bc4184667b6464a7c68839c11c6a167b05e35832752 ==> Extracting py-markupsafe-3.0.2-k6o2av76ccjkd3phzgzhiyvnh2fpxsys from binary cache ==> py-markupsafe: Successfully installed py-markupsafe-3.0.2-k6o2av76ccjkd3phzgzhiyvnh2fpxsys Search: 0.00s. Fetch: 0.55s. Install: 1.37s. Extract: 0.01s. Relocate: 0.10s. Total: 1.92s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-markupsafe-3.0.2-k6o2av76ccjkd3phzgzhiyvnh2fpxsys ==> Installing py-markupsafe-3.0.2-k6o2av76ccjkd3phzgzhiyvnh2fpxsys /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /rqrmfhvjxuj2s7ufwn5aor5pp3is5ext # py-meson-python@0.18.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4f/4fbbaeb3527f905f4933338a3b86f139c1f318b29f65cb173a5f79ad6447dc9b ==> Extracting py-meson-python-0.18.0-rqrmfhvjxuj2s7ufwn5aor5pp3is5ext from binary cache ==> py-meson-python: Successfully installed py-meson-python-0.18.0-rqrmfhvjxuj2s7ufwn5aor5pp3is5ext Search: 0.00s. Fetch: 0.54s. Install: 0.05s. Extract: 0.01s. Relocate: 0.01s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-meson-python-0.18.0-rqrmfhvjxuj2s7ufwn5aor5pp3is5ext ==> Installing py-meson-python-0.18.0-rqrmfhvjxuj2s7ufwn5aor5pp3is5ext /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /k5spm5cnzk3doainqdogonlk4zulioqe # adios2@2.10.2~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+zfp build_system=cmake build_type=Release generator=make patches:=5b56f4b,d854008 platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ec061873c9d6cce7a1cf1488dd23570d8e22b6bd877d25c5b22a317fcca732b3 ==> Extracting adios2-2.10.2-k5spm5cnzk3doainqdogonlk4zulioqe from binary cache ==> adios2: Successfully installed adios2-2.10.2-k5spm5cnzk3doainqdogonlk4zulioqe Search: 0.00s. Fetch: 0.57s. Install: 0.58s. Extract: 0.24s. Relocate: 0.31s. Total: 1.16s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/adios2-2.10.2-k5spm5cnzk3doainqdogonlk4zulioqe ==> Installing adios2-2.10.2-k5spm5cnzk3doainqdogonlk4zulioqe /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /cbzlf6atatnqtgufmr4m4qwffgrjpoei # dla-future@0.10.0~cuda~doc~hdf5~ipo~miniapps~mpi_gpu_aware~rocm+scalapack+shared build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ed/ed43615fdddb5de10dd683c4ab80816cd090f1d7ceb5d73444fcc05d59309f9d ==> Extracting dla-future-0.10.0-cbzlf6atatnqtgufmr4m4qwffgrjpoei from binary cache ==> dla-future: Successfully installed dla-future-0.10.0-cbzlf6atatnqtgufmr4m4qwffgrjpoei Search: 0.00s. Fetch: 0.62s. Install: 0.56s. Extract: 0.40s. Relocate: 0.13s. Total: 1.19s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/dla-future-0.10.0-cbzlf6atatnqtgufmr4m4qwffgrjpoei ==> Installing dla-future-0.10.0-cbzlf6atatnqtgufmr4m4qwffgrjpoei ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /ikjqrj6d73xqktt63cn6z3yrmmjz2plf # py-numpy@2.3.4 build_system=python_pip patches:=873745d platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c9/c9ec4819ee374cc9c6d425a4b6650ee3537687a888042c4f995ad1b73cd71dc5 ==> Extracting py-numpy-2.3.4-ikjqrj6d73xqktt63cn6z3yrmmjz2plf from binary cache ==> py-numpy: Successfully installed py-numpy-2.3.4-ikjqrj6d73xqktt63cn6z3yrmmjz2plf Search: 0.00s. Fetch: 0.73s. Install: 0.89s. Extract: 0.75s. Relocate: 0.04s. Total: 1.62s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-numpy-2.3.4-ikjqrj6d73xqktt63cn6z3yrmmjz2plf ==> Installing py-numpy-2.3.4-ikjqrj6d73xqktt63cn6z3yrmmjz2plf ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /jzbb75232tco7pxe2juyro256lqxbxlc # dbcsr@2.9.1~cuda~cuda_arch_35_k20x~examples~ipo+mpi+mpi_f08~opencl+openmp~rocm+shared~tests build_system=cmake build_type=Release generator=ninja smm=libxsmm platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ad/addaa553d086cc96960727499776e29cdec7f65616a35291c73bdc8b518e6f96 ==> Extracting dbcsr-2.9.1-jzbb75232tco7pxe2juyro256lqxbxlc from binary cache ==> dbcsr: Successfully installed dbcsr-2.9.1-jzbb75232tco7pxe2juyro256lqxbxlc Search: 0.00s. Fetch: 0.58s. Install: 0.25s. Extract: 0.17s. Relocate: 0.04s. Total: 0.83s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/dbcsr-2.9.1-jzbb75232tco7pxe2juyro256lqxbxlc ==> Installing dbcsr-2.9.1-jzbb75232tco7pxe2juyro256lqxbxlc /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /gjdiacdvfpacjwigbsjvmtqz4h7dijkt # sirius@7.9.0~apps~cuda~dftd3~dftd4~dlaf~elpa+fortran~ipo~magma+memory_pool~nlcglib~nvtx+openmp+profiler+pugixml~python~rocm~scalapack+shared~single_precision~tests~vcsqnm+vdwxc~wannier90 build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d9/d9d7ba8ce998f786db46f5151b35a91f1c4fbf404a6aa5d954d2bbc9cfc3dee5 ==> Extracting sirius-7.9.0-gjdiacdvfpacjwigbsjvmtqz4h7dijkt from binary cache ==> sirius: Successfully installed sirius-7.9.0-gjdiacdvfpacjwigbsjvmtqz4h7dijkt Search: 0.00s. Fetch: 0.57s. Install: 0.35s. Extract: 0.19s. Relocate: 0.12s. Total: 0.92s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/sirius-7.9.0-gjdiacdvfpacjwigbsjvmtqz4h7dijkt ==> Installing sirius-7.9.0-gjdiacdvfpacjwigbsjvmtqz4h7dijkt /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /kwd2t2fh5wa5f242yfqevs2ac4lnsr6o # py-pluggy@1.6.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b7/b725954f3405276ee1ad0bc52010079147a0ebb5592d8a95f367508a87113aad ==> Extracting py-pluggy-1.6.0-kwd2t2fh5wa5f242yfqevs2ac4lnsr6o from binary cache ==> py-pluggy: Successfully installed py-pluggy-1.6.0-kwd2t2fh5wa5f242yfqevs2ac4lnsr6o Search: 0.00s. Fetch: 0.52s. Install: 0.18s. Extract: 0.01s. Relocate: 0.00s. Total: 0.70s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pluggy-1.6.0-kwd2t2fh5wa5f242yfqevs2ac4lnsr6o ==> Installing py-pluggy-1.6.0-kwd2t2fh5wa5f242yfqevs2ac4lnsr6o ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /p7otx2izrl4exnfofh2tbr3zkucglx6z # dla-future-fortran@0.5.0~ipo+shared~test build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/51/51f51a96f9b9763fb2afdae9279d2d94681fe2ec9ae333cc5ed56a605966d0c6 ==> Extracting dla-future-fortran-0.5.0-p7otx2izrl4exnfofh2tbr3zkucglx6z from binary cache ==> dla-future-fortran: Successfully installed dla-future-fortran-0.5.0-p7otx2izrl4exnfofh2tbr3zkucglx6z Search: 0.00s. Fetch: 0.55s. Install: 0.09s. Extract: 0.01s. Relocate: 0.05s. Total: 0.65s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/dla-future-fortran-0.5.0-p7otx2izrl4exnfofh2tbr3zkucglx6z ==> Installing dla-future-fortran-0.5.0-p7otx2izrl4exnfofh2tbr3zkucglx6z ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /h2cng4hrqckqb4iufutbvzechvac7jl6 # py-tqdm@4.67.1~notebook~telegram build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e23ef82b69d06ab8a310c09dffcb8cf03ce166d020e86ec5b7b405e776589232 ==> Extracting py-tqdm-4.67.1-h2cng4hrqckqb4iufutbvzechvac7jl6 from binary cache ==> py-tqdm: Successfully installed py-tqdm-4.67.1-h2cng4hrqckqb4iufutbvzechvac7jl6 Search: 0.00s. Fetch: 0.53s. Install: 0.07s. Extract: 0.02s. Relocate: 0.00s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-tqdm-4.67.1-h2cng4hrqckqb4iufutbvzechvac7jl6 ==> Installing py-tqdm-4.67.1-h2cng4hrqckqb4iufutbvzechvac7jl6 /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /muabcc3yk36qfyb44f6nl5unxfkxhuiu # py-jinja2@3.1.6~i18n build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/25/252c0dbdc7fff3aed73e2596549aff405d609835b5660103ec613a1ef8132243 ==> Extracting py-jinja2-3.1.6-muabcc3yk36qfyb44f6nl5unxfkxhuiu from binary cache ==> py-jinja2: Successfully installed py-jinja2-3.1.6-muabcc3yk36qfyb44f6nl5unxfkxhuiu Search: 0.00s. Fetch: 0.65s. Install: 0.07s. Extract: 0.03s. Relocate: 0.00s. Total: 0.72s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-jinja2-3.1.6-muabcc3yk36qfyb44f6nl5unxfkxhuiu ==> Installing py-jinja2-3.1.6-muabcc3yk36qfyb44f6nl5unxfkxhuiu /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /lgupammmzy7qz7ivd5mafpvkxnpmzvol # py-trove-classifiers@2025.9.11.17 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4a/4ad304a52978a06cfc48ba681a07ed87615811804bb26b0fa3d9f04ac0054ade ==> Extracting py-trove-classifiers-2025.9.11.17-lgupammmzy7qz7ivd5mafpvkxnpmzvol from binary cache ==> py-trove-classifiers: Successfully installed py-trove-classifiers-2025.9.11.17-lgupammmzy7qz7ivd5mafpvkxnpmzvol Search: 0.00s. Fetch: 0.47s. Install: 0.05s. Extract: 0.01s. Relocate: 0.00s. Total: 0.53s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-trove-classifiers-2025.9.11.17-lgupammmzy7qz7ivd5mafpvkxnpmzvol ==> Installing py-trove-classifiers-2025.9.11.17-lgupammmzy7qz7ivd5mafpvkxnpmzvol /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /uuan7hfgmt4r4ecsf2qm426deur7l2wr # openpmd-api@0.16.1+adios2+hdf5~ipo+mpi~python+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cd/cddc54e144efca9d70bfa02f624c7a369e62fc6d446756aa31d21a2469838f3d ==> Extracting openpmd-api-0.16.1-uuan7hfgmt4r4ecsf2qm426deur7l2wr from binary cache ==> openpmd-api: Successfully installed openpmd-api-0.16.1-uuan7hfgmt4r4ecsf2qm426deur7l2wr Search: 0.00s. Fetch: 0.53s. Install: 0.14s. Extract: 0.09s. Relocate: 0.01s. Total: 0.68s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/openpmd-api-0.16.1-uuan7hfgmt4r4ecsf2qm426deur7l2wr ==> Installing openpmd-api-0.16.1-uuan7hfgmt4r4ecsf2qm426deur7l2wr /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /mqiohshi7hnc3kpgu52rfaa6hsj7jsvw # py-sympy@1.13.3 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/63/63818bcd54e989232ae93bf08e52d4218f389f8ea26f06d01f0f269df7dadb96 ==> Extracting py-sympy-1.13.3-mqiohshi7hnc3kpgu52rfaa6hsj7jsvw from binary cache ==> py-sympy: Successfully installed py-sympy-1.13.3-mqiohshi7hnc3kpgu52rfaa6hsj7jsvw Search: 0.00s. Fetch: 0.87s. Install: 1.48s. Extract: 1.42s. Relocate: 0.03s. Total: 2.35s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-sympy-1.13.3-mqiohshi7hnc3kpgu52rfaa6hsj7jsvw ==> Installing py-sympy-1.13.3-mqiohshi7hnc3kpgu52rfaa6hsj7jsvw /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /hzc6bh3jedaahq5w3lka4xky7tgcqgdk # py-hatchling@1.27.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cb/cb53957704426ed225ccc49cac83a316b411481aae32530ca44e9b827b5e1743 ==> Extracting py-hatchling-1.27.0-hzc6bh3jedaahq5w3lka4xky7tgcqgdk from binary cache ==> py-hatchling: Successfully installed py-hatchling-1.27.0-hzc6bh3jedaahq5w3lka4xky7tgcqgdk Search: 0.00s. Fetch: 0.52s. Install: 0.08s. Extract: 0.04s. Relocate: 0.00s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-hatchling-1.27.0-hzc6bh3jedaahq5w3lka4xky7tgcqgdk ==> Installing py-hatchling-1.27.0-hzc6bh3jedaahq5w3lka4xky7tgcqgdk /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /x3fxuhwfb37cqrunxho4gpvlm6eo2e6e # py-hatch-vcs@0.5.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/5c/5c0526fa9248f2c4f610e90aaeade0849add88f08e02812c91a1ce04ab1df1a4 ==> Extracting py-hatch-vcs-0.5.0-x3fxuhwfb37cqrunxho4gpvlm6eo2e6e from binary cache ==> py-hatch-vcs: Successfully installed py-hatch-vcs-0.5.0-x3fxuhwfb37cqrunxho4gpvlm6eo2e6e Search: 0.00s. Fetch: 0.50s. Install: 0.06s. Extract: 0.01s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-hatch-vcs-0.5.0-x3fxuhwfb37cqrunxho4gpvlm6eo2e6e ==> Installing py-hatch-vcs-0.5.0-x3fxuhwfb37cqrunxho4gpvlm6eo2e6e /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /27inxoznjn7zwbmdqfww4wkyx75geucy # py-fsspec@2025.9.0~http build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/0a/0a30bb852247dda7a56c398e049af37a4d86571b0ce90e18fd27251556f9057b ==> Extracting py-fsspec-2025.9.0-27inxoznjn7zwbmdqfww4wkyx75geucy from binary cache ==> py-fsspec: Successfully installed py-fsspec-2025.9.0-27inxoznjn7zwbmdqfww4wkyx75geucy Search: 0.00s. Fetch: 0.53s. Install: 0.51s. Extract: 0.04s. Relocate: 0.24s. Total: 1.05s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-fsspec-2025.9.0-27inxoznjn7zwbmdqfww4wkyx75geucy ==> Installing py-fsspec-2025.9.0-27inxoznjn7zwbmdqfww4wkyx75geucy /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /n6c4jghbomxqpc37zdemkik7aqije3hu # py-urllib3@2.5.0~brotli~socks build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3f/3fb27da64194355fb4602912abc38ba9858cd466c741351e2b1df1749b8c6ef5 ==> Extracting py-urllib3-2.5.0-n6c4jghbomxqpc37zdemkik7aqije3hu from binary cache ==> py-urllib3: Successfully installed py-urllib3-2.5.0-n6c4jghbomxqpc37zdemkik7aqije3hu Search: 0.00s. Fetch: 0.59s. Install: 0.11s. Extract: 0.03s. Relocate: 0.04s. Total: 0.70s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-urllib3-2.5.0-n6c4jghbomxqpc37zdemkik7aqije3hu ==> Installing py-urllib3-2.5.0-n6c4jghbomxqpc37zdemkik7aqije3hu ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /zbm2sferywus7xmm7gcbirqdpgbbrgxi # py-filelock@3.19.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/57/5755c2d1d89534956f7698f0035d994b7c46afc58cabbb8226a664ce5ff8e7cf ==> Extracting py-filelock-3.19.1-zbm2sferywus7xmm7gcbirqdpgbbrgxi from binary cache ==> py-filelock: Successfully installed py-filelock-3.19.1-zbm2sferywus7xmm7gcbirqdpgbbrgxi Search: 0.00s. Fetch: 0.59s. Install: 0.29s. Extract: 0.01s. Relocate: 0.24s. Total: 0.89s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-filelock-3.19.1-zbm2sferywus7xmm7gcbirqdpgbbrgxi ==> Installing py-filelock-3.19.1-zbm2sferywus7xmm7gcbirqdpgbbrgxi /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /hm4djtg2qa4lp66scu26qqnacwnuc7yi # py-scikit-build-core@0.11.5~pyproject build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/df/dff85f8f2ea6f004b31eb09298929e0059a2d42f2b843d3072cf61ad14445d0c ==> Extracting py-scikit-build-core-0.11.5-hm4djtg2qa4lp66scu26qqnacwnuc7yi from binary cache ==> py-scikit-build-core: Successfully installed py-scikit-build-core-0.11.5-hm4djtg2qa4lp66scu26qqnacwnuc7yi Search: 0.00s. Fetch: 0.48s. Install: 0.10s. Extract: 0.05s. Relocate: 0.01s. Total: 0.58s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-scikit-build-core-0.11.5-hm4djtg2qa4lp66scu26qqnacwnuc7yi ==> Installing py-scikit-build-core-0.11.5-hm4djtg2qa4lp66scu26qqnacwnuc7yi /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /muvrahlv52a7r2bgg7gk5kwfgzcfl7sm # py-requests@2.32.5~socks build_system=python_pip platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c0/c0cfe1738dbad1b192f17189e80c0b7f6468159ef3278d99929aee3fae8394e3 ==> Extracting py-requests-2.32.5-muvrahlv52a7r2bgg7gk5kwfgzcfl7sm from binary cache ==> py-requests: Successfully installed py-requests-2.32.5-muvrahlv52a7r2bgg7gk5kwfgzcfl7sm Search: 0.00s. Fetch: 0.52s. Install: 0.07s. Extract: 0.02s. Relocate: 0.01s. Total: 0.59s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-requests-2.32.5-muvrahlv52a7r2bgg7gk5kwfgzcfl7sm ==> Installing py-requests-2.32.5-muvrahlv52a7r2bgg7gk5kwfgzcfl7sm ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /2g6m3dz72yyj5az2ntvr666gqnjxmhkp # py-pybind11@3.0.1+ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e1/e1a3f3dab592fb3bfac03dcde3976e84d747446b7fbcf0c7ec7d79253b6d0175 ==> Extracting py-pybind11-3.0.1-2g6m3dz72yyj5az2ntvr666gqnjxmhkp from binary cache ==> py-pybind11: Successfully installed py-pybind11-3.0.1-2g6m3dz72yyj5az2ntvr666gqnjxmhkp Search: 0.00s. Fetch: 0.49s. Install: 0.09s. Extract: 0.05s. Relocate: 0.00s. Total: 0.59s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-pybind11-3.0.1-2g6m3dz72yyj5az2ntvr666gqnjxmhkp ==> Installing py-pybind11-3.0.1-2g6m3dz72yyj5az2ntvr666gqnjxmhkp ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /5dmes7bwjx7qsiqubrnhky4zuqwwz3ku # py-torch@2.9.0~caffe2~cuda~custom-protobuf~debug~distributed+fbgemm~kineto~metal~mkldnn+nnpack+numa+numpy+openmp+qnnpack~rocm~test~valgrind+xnnpack build_system=python_pip commit=0fabc3ba44823f257e70ce397d989c8de5e362c1 patches:=f4cd8de platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/68/68b8d7593f6fbf471dc279edea0a1e82d5b9e44c83194ed7186ce45bdcf99e5d ==> Extracting py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku from binary cache ==> py-torch: Successfully installed py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku Search: 0.00s. Fetch: 1.83s. Install: 5.08s. Extract: 4.94s. Relocate: 0.04s. Total: 6.91s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku ==> Installing py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view /opt/cp2k/spack/spack-1.1.0/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack-1.1.0/var/spack/environments/cp2k_env' install --only-concrete --only=package /4jqjnft5uvgs2krjgpxjp4ivcguvgx33 # deepmdkit@3.1.2~build_testing+dp_using_c_api~ipo~jax~native_optimization+pytorch~tensorflow build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/0a/0a12d9a28bd43b8e1d386ba6f1f12aaf41be600ecf2f1b78fffff067ef41a47f ==> Extracting deepmdkit-3.1.2-4jqjnft5uvgs2krjgpxjp4ivcguvgx33 from binary cache ==> deepmdkit: Successfully installed deepmdkit-3.1.2-4jqjnft5uvgs2krjgpxjp4ivcguvgx33 Search: 0.00s. Fetch: 0.50s. Install: 0.11s. Extract: 0.04s. Relocate: 0.01s. Total: 0.60s [+] /opt/cp2k/spack/spack-1.1.0/opt/spack/[padded-to-128-chars]/linux-zen2/deepmdkit-3.1.2-4jqjnft5uvgs2krjgpxjp4ivcguvgx33 ==> Installing deepmdkit-3.1.2-4jqjnft5uvgs2krjgpxjp4ivcguvgx33 ==> Updating view at /opt/cp2k/spack/spack-1.1.0/opt/spack/view *** Installation of CP2K dependencies completed *** ---> Removed intermediate container c6848849b682 ---> 19fb70879acc Step 10/23 : RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -cv psmp -mpi mpich" ---> Running in ff4260ca03d9 make_cp2k.sh: Running script in sourcing mode make_cp2k.sh: All changes from this script will become effective within the current shell INFO: Using bash version 5.2.21(1)-release BUILD_DEPS = if_needed BUILD_DEPS_ONLY = no CMAKE_BUILD_TYPE = Release CP2K_VERSION = psmp DISABLE_LOCAL_CACHE = no INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PROCS = 32 (processes) RUN_TEST = no USE_EXTERNALS = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 cp2k_env remote: Enumerating objects: 19701, done. remote: Counting objects: 0% (1/19701) remote: Counting objects: 1% (198/19701) remote: Counting objects: 2% (395/19701) remote: Counting objects: 3% (592/19701) remote: Counting objects: 4% (789/19701) remote: Counting objects: 5% (986/19701) remote: Counting objects: 6% (1183/19701) remote: Counting objects: 7% (1380/19701) remote: Counting objects: 8% (1577/19701) remote: Counting objects: 9% (1774/19701) remote: Counting objects: 10% (1971/19701) remote: Counting objects: 11% (2168/19701) remote: Counting objects: 12% (2365/19701) remote: Counting objects: 13% (2562/19701) remote: Counting objects: 14% (2759/19701) remote: Counting objects: 15% (2956/19701) remote: Counting objects: 16% (3153/19701) remote: Counting objects: 17% (3350/19701) remote: Counting objects: 18% (3547/19701) remote: Counting objects: 19% (3744/19701) remote: Counting objects: 20% (3941/19701) remote: Counting objects: 21% (4138/19701) remote: 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Compressing objects: 76% (8020/10552) remote: Compressing objects: 77% (8126/10552) remote: Compressing objects: 78% (8231/10552) remote: Compressing objects: 79% (8337/10552) remote: Compressing objects: 80% (8442/10552) remote: Compressing objects: 81% (8548/10552) remote: Compressing objects: 82% (8653/10552) remote: Compressing objects: 83% (8759/10552) remote: Compressing objects: 84% (8864/10552) remote: Compressing objects: 85% (8970/10552) remote: Compressing objects: 86% (9075/10552) remote: Compressing objects: 87% (9181/10552) remote: Compressing objects: 88% (9286/10552) remote: Compressing objects: 89% (9392/10552) remote: Compressing objects: 90% (9497/10552) remote: Compressing objects: 91% (9603/10552) remote: Compressing objects: 92% (9708/10552) remote: Compressing objects: 93% (9814/10552) remote: Compressing objects: 94% (9919/10552) remote: Compressing objects: 95% (10025/10552) remote: Compressing objects: 96% (10130/10552) remote: Compressing objects: 97% (10236/10552) remote: Compressing objects: 98% (10341/10552) remote: Compressing objects: 99% (10447/10552) remote: Compressing objects: 100% (10552/10552) remote: Compressing objects: 100% (10552/10552), done. remote: Total 19701 (delta 1338), reused 13775 (delta 1225), pack-reused 0 (from 0) ==> In environment cp2k_env Re-run cmake no build system arguments -- The Fortran compiler identification is GNU 10.5.0 -- The C compiler identification is GNU 10.5.0 -- The CXX compiler identification is GNU 10.5.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/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/local/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/bin/pkg-config (found version "2.5.1") -- Found Python: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/bin/python3.14 (found version "3.14.0") found components: Interpreter -- Found MPI_C: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libmpi.so (found version "4.1") -- Found MPI_CXX: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libmpicxx.so (found version "4.1") -- Found MPI_Fortran: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libmpifort.so (found version "4.1") -- Found MPI: TRUE (found version "4.1") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "4.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.30 -- Found OpenBLAS: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include -- Found Blas: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj/lib/libopenblas.so -- Found Lapack: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf/include -- Using LIBXSMM for Small Matrix Multiplication -- 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-1.1.0/opt/spack/view/lib/libscalapack.so ------------------------------------------------------------ - 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 ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "4.1") -- 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 module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt/lib/libelpa_openmp.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libscalapack.so -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found MPI: TRUE (found version "4.1") found components: CXX -- Found OPENBLAS: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libopenblas.so -- Found Blas: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libopenblas.so -- Found LibVORI: /opt/cp2k/spack/spack-1.1.0/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-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2/include -- Checking for module 'libint2' -- Found libint2, version 2.11.1 -- Found Libint2: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: shared) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libsmeagol.a -- mctc-lib: Find installed package -- multicharge: Find installed package -- Performing Test LAPACK_LOWER_UNDERSCORE -- Performing Test LAPACK_LOWER_UNDERSCORE -- found -- Found LAPACK: TRUE -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE -- Found METIS: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/metis-5.1.0-rqdmtrrktg5qacj3k3t4gxcvxpwz3b2h/lib/libmetis.so -- Found ParMETIS: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/parmetis-4.0.3-yq4vbjrcbqph7ru4quywy5rngzc4d6xf/lib/libparmetis.so;METIS::METIS;MPI::MPI_C -- Found SuperLU_DIST: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/superlu-dist-7.2.0-esyp7dxqv3yubskmiu6pwc5bdiekerj3/lib/libsuperlu_dist.so;BLAS::BLAS;ParMETIS::ParMETIS -- Found ACE: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libpace.a -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d/include -- Found ZLIB: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libz.so (found version "1.3.1") -- Caffe2: Found protobuf with new-style protobuf targets. -- Caffe2: Protobuf version 3.13.0.0 -- Found Torch: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku/lib/python3.14/site-packages/torch/lib/libtorch.so -- Checking for modules 'mclf;mcl' -- Package 'mclf' not found -- Package 'mcl' not found -- Found MiMiC: True -- Found HDF5: hdf5-shared (found version "1.14.6") -- Found ADIOS2: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/cmake/adios2/adios2-config.cmake (found version "2.10.2") found components: CXX MPI -- Checking for module 'trexio' -- Package 'trexio' not found -- Found TrexIO: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include -- Found BLAS: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj/lib/libopenblas.so -- Found LAPACK: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj/lib/libopenblas.so -- 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-1.1.0/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 f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/openblas-0.3.30-s6v2xia5w3ub6vaak76zmow2s26a24pj/lib/libopenblas.so - MPI - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/mpich-4.3.2-i6vshxm275d2kxj46hvw2vadstrimvml/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libmpicxx.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libscalapack.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/ - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libxcf03.so.15;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libxc.so.15 - Spglib - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - LibTorch - extra CXX flags: - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku/lib/python3.14/site-packages/torch/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku/lib/python3.14/site-packages/torch/include/torch/csrc/api/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/py-torch-2.9.0-5dmes7bwjx7qsiqubrnhky4zuqwwz3ku/lib/python3.14/site-packages/torch/lib/libtorch.so - HDF5 - version: 1.14.6 - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: hdf5-shared - openPMD - libraries : /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/cmake/openPMD - FFTW3 - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/fftw-3.3.10-wcfcjh346qb7ie7r27ydtl7vwi7gtdr2/lib/libfftw3.so - PLUMED - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/plumed-2.9.2-7ctw7st2voslh47yyfdjunua7u5coh5d/lib/libplumed.so - LIBXSMM - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libxsmm-1.17-cp2k-f2sgbgjhglnnhp7qh33z7jbnut454ftf/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - SpLA - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/spla - libraries: MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - MiMiC - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/MiMiC/ - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/MiMiC/libmclf.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/MiMiC/libmcl.so - DFTD4 - include directories : /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/dftd4-3.7.0-hd6pdpegfkppea2cwzq6w2oseerb4gvq/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/dftd4-3.7.0-hd6pdpegfkppea2cwzq6w2oseerb4gvq/include/dftd4/GNU-10.5.0 - libraries : - DeePMD - PEXSI - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: MPI::MPI_C;MPI::MPI_CXX;MPI::MPI_Fortran;SuperLU::SuperLU_DIST;LAPACK::LAPACK - ACE - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libpace.a;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libyaml-cpp.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libcnpy.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libyaml-cpp.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libcnpy.so - LibSMEAGOL - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libsmeagol.a - TBLITE : - include directories : /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/tblite-0.5.0-5yh36cykpeyg32rai66uojdbgx5ms67w/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/tblite-0.5.0-5yh36cykpeyg32rai66uojdbgx5ms67w/include/tblite/GNU-10.5.0 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: MPI::MPI_CXX;costa::costa;$;$;cosma::BLAS::blas;cosma::scalapack::scalapack - Libint2 - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl/include;/opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl/include/libint2 - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/libint-2.11.1-euzq6g7ucvxjtqjgetifaviurxi4akfl/lib/libint2.so - Libvori - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libvori.a - ELPA - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt/include/elpa_openmp-2025.06.001 - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/elpa-2025.06.001-gltg4iqphwsdqz6mehwo7byaab553wwt/lib/libelpa_openmp.so;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libscalapack.so - TREXIO - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libtrexio.so - GreenX - include directories: /opt/cp2k/spack/spack-1.1.0/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p/linux-zen2/greenx-2.2-65ziay3a7f72ipwegy5qxkomb4scfdd5/include/greenX/GNU-10.5.0/common/modules - libraries: /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libGXCommon.so.0.0.1;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libgx_minimax.so.0.0.1;/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - GPU acceleration is disabled - DLA-Future After building CP2K the regtests can be run with the following command: ./tests/do_regtest.py /opt/cp2k/build/bin psmp -- Configuring done (5.2s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build *** Compiling CP2K *** Change Dir: '/opt/cp2k/build' Run Build Command(s): /opt/cp2k/spack/spack-1.1.0/opt/spack/view/bin/ninja-build -v -j 32 --quiet /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/libint2/config.h:304:0: 304 | #endif // __has_cpp_attribute | Warning: extra tokens at end of #endif directive /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/libint2/config.h:310:0: 310 | #endif // __has_attribute | Warning: extra tokens at end of #endif directive /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/libint2/config.h:311:0: 311 | #endif // LIBINT_MAYBE_UNUSED | Warning: extra tokens at end of #endif directive /opt/cp2k/spack/spack-1.1.0/opt/spack/view/include/libint2/config.h:312:0: 312 | #ifndef LIBINT_MAYBE_UNUSED // fallback | Warning: extra tokens at end of #ifndef directive /opt/cp2k/src/input/cp_output_handling_openpmd.F:173:0: 173 | #else ! defined(__OPENPMD) | Warning: extra tokens at end of #else directive /opt/cp2k/src/input/cp_output_handling_openpmd.F:490:0: 490 | #else ! defined(__OPENPMD) | Warning: extra tokens at end of #else directive /opt/cp2k/src/mpiwrap/message_passing.F:67:8: 67 | USE mpi_f08 | 1 Warning: USE statement at (1) has no ONLY qualifier [-Wuse-without-only] /opt/cp2k/src/mpiwrap/message_passing.fypp:4740:27-27: 4740 | 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)). *** Installing CP2K *** -- Install configuration: "Release" LD_LIBRARY_PATH = "/opt/cp2k/install/lib:/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib64:/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib" *** Some libraries referenced by the CP2K binary are NOT found: libtorch_cpu.so => not found libtorch.so => not found libmclf.so.3.0.0 => not found libmcl.so.3.0.0 => not found libtorch_cpu.so => not found libc10.so => not found libtorch.so => not found *** Trying to update the LD_LIBRARY_PATH The library path /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/python3.14/site-packages/torch/lib was appended to LD_LIBRARY_PATH The library path /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/MiMiC was appended to LD_LIBRARY_PATH The library path /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/MiMiC is already present ... skipping The library path /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/python3.14/site-packages/torch/lib is already present ... skipping The library path /opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/python3.14/site-packages/torch/lib is already present ... skipping *** The update of the LD_LIBRARY_PATH was successful LD_LIBRARY_PATH: "/opt/cp2k/install/lib:/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib64:/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib:/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/python3.14/site-packages/torch/lib:/opt/cp2k/spack/spack-1.1.0/opt/spack/view/lib/MiMiC" *** A regression test run can be launched using the script /opt/cp2k/install/bin/run_tests ---> Removed intermediate container ff4260ca03d9 ---> a015777e1f5a Step 11/23 : FROM "${BASE_IMAGE}" AS install_cp2k ---> 493218ed0f40 Step 12/23 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends g++-10 gcc-10 gfortran-10 python3 && rm -rf /var/lib/apt/lists/* ---> Running in 4391a12dee8a debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.12-minimal:amd64. 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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 (8.2-4build1) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../6-libsqlite3-0_3.45.1-1ubuntu2.5_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Selecting previously unselected package libpython3.12-stdlib:amd64. Preparing to unpack .../7-libpython3.12-stdlib_3.12.3-1ubuntu0.10_amd64.deb ... Unpacking libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.10) ... Selecting previously unselected package python3.12. Preparing to unpack .../8-python3.12_3.12.3-1ubuntu0.10_amd64.deb ... Unpacking python3.12 (3.12.3-1ubuntu0.10) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../9-libpython3-stdlib_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up python3-minimal (3.12.3-0ubuntu2.1) ... 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 ... 5706 files and directories currently installed.) Preparing to unpack .../00-python3_3.12.3-0ubuntu2.1_amd64.deb ... Unpacking python3 (3.12.3-0ubuntu2.1) ... Selecting previously unselected package libjansson4:amd64. Preparing to unpack .../01-libjansson4_2.14-2build2_amd64.deb ... Unpacking libjansson4:amd64 (2.14-2build2) ... Selecting previously unselected package binutils-common:amd64. 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Unpacking libgprofng0:amd64 (2.42-4ubuntu2.8) ... Selecting previously unselected package binutils-x86-64-linux-gnu. Preparing to unpack .../08-binutils-x86-64-linux-gnu_2.42-4ubuntu2.8_amd64.deb ... Unpacking binutils-x86-64-linux-gnu (2.42-4ubuntu2.8) ... Selecting previously unselected package binutils. Preparing to unpack .../09-binutils_2.42-4ubuntu2.8_amd64.deb ... Unpacking binutils (2.42-4ubuntu2.8) ... Selecting previously unselected package gcc-10-base:amd64. Preparing to unpack .../10-gcc-10-base_10.5.0-4ubuntu2_amd64.deb ... Unpacking gcc-10-base:amd64 (10.5.0-4ubuntu2) ... Selecting previously unselected package libisl23:amd64. Preparing to unpack .../11-libisl23_0.26-3build1.1_amd64.deb ... Unpacking libisl23:amd64 (0.26-3build1.1) ... Selecting previously unselected package libmpfr6:amd64. Preparing to unpack .../12-libmpfr6_4.2.1-1build1.1_amd64.deb ... Unpacking libmpfr6:amd64 (4.2.1-1build1.1) ... Selecting previously unselected package libmpc3:amd64. Preparing to unpack .../13-libmpc3_1.3.1-1build1.1_amd64.deb ... Unpacking libmpc3:amd64 (1.3.1-1build1.1) ... Selecting previously unselected package cpp-10. Preparing to unpack .../14-cpp-10_10.5.0-4ubuntu2_amd64.deb ... Unpacking cpp-10 (10.5.0-4ubuntu2) ... Selecting previously unselected package libcc1-0:amd64. Preparing to unpack .../15-libcc1-0_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libcc1-0:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libgomp1:amd64. Preparing to unpack .../16-libgomp1_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libgomp1:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libitm1:amd64. Preparing to unpack .../17-libitm1_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libitm1:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libatomic1:amd64. Preparing to unpack .../18-libatomic1_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libatomic1:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package gcc-11-base:amd64. Preparing to unpack .../19-gcc-11-base_11.5.0-1ubuntu1~24.04_amd64.deb ... Unpacking gcc-11-base:amd64 (11.5.0-1ubuntu1~24.04) ... Selecting previously unselected package libasan6:amd64. Preparing to unpack .../20-libasan6_11.5.0-1ubuntu1~24.04_amd64.deb ... Unpacking libasan6:amd64 (11.5.0-1ubuntu1~24.04) ... Selecting previously unselected package liblsan0:amd64. Preparing to unpack .../21-liblsan0_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking liblsan0:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libtsan0:amd64. Preparing to unpack .../22-libtsan0_11.5.0-1ubuntu1~24.04_amd64.deb ... Unpacking libtsan0:amd64 (11.5.0-1ubuntu1~24.04) ... Selecting previously unselected package libubsan1:amd64. Preparing to unpack .../23-libubsan1_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libubsan1:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libquadmath0:amd64. Preparing to unpack .../24-libquadmath0_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libquadmath0:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libgcc-10-dev:amd64. Preparing to unpack .../25-libgcc-10-dev_10.5.0-4ubuntu2_amd64.deb ... Unpacking libgcc-10-dev:amd64 (10.5.0-4ubuntu2) ... Selecting previously unselected package gcc-10. Preparing to unpack .../26-gcc-10_10.5.0-4ubuntu2_amd64.deb ... Unpacking gcc-10 (10.5.0-4ubuntu2) ... Selecting previously unselected package libc-dev-bin. Preparing to unpack .../27-libc-dev-bin_2.39-0ubuntu8.6_amd64.deb ... Unpacking libc-dev-bin (2.39-0ubuntu8.6) ... Selecting previously unselected package linux-libc-dev:amd64. Preparing to unpack .../28-linux-libc-dev_6.8.0-94.96_amd64.deb ... Unpacking linux-libc-dev:amd64 (6.8.0-94.96) ... Selecting previously unselected package libcrypt-dev:amd64. Preparing to unpack .../29-libcrypt-dev_1%3a4.4.36-4build1_amd64.deb ... Unpacking libcrypt-dev:amd64 (1:4.4.36-4build1) ... Selecting previously unselected package rpcsvc-proto. Preparing to unpack .../30-rpcsvc-proto_1.4.2-0ubuntu7_amd64.deb ... Unpacking rpcsvc-proto (1.4.2-0ubuntu7) ... Selecting previously unselected package libc6-dev:amd64. Preparing to unpack .../31-libc6-dev_2.39-0ubuntu8.6_amd64.deb ... Unpacking libc6-dev:amd64 (2.39-0ubuntu8.6) ... Selecting previously unselected package libstdc++-10-dev:amd64. Preparing to unpack .../32-libstdc++-10-dev_10.5.0-4ubuntu2_amd64.deb ... Unpacking libstdc++-10-dev:amd64 (10.5.0-4ubuntu2) ... Selecting previously unselected package g++-10. Preparing to unpack .../33-g++-10_10.5.0-4ubuntu2_amd64.deb ... Unpacking g++-10 (10.5.0-4ubuntu2) ... Selecting previously unselected package libgfortran5:amd64. Preparing to unpack .../34-libgfortran5_14.2.0-4ubuntu2~24.04_amd64.deb ... Unpacking libgfortran5:amd64 (14.2.0-4ubuntu2~24.04) ... Selecting previously unselected package libgfortran-10-dev:amd64. Preparing to unpack .../35-libgfortran-10-dev_10.5.0-4ubuntu2_amd64.deb ... Unpacking libgfortran-10-dev:amd64 (10.5.0-4ubuntu2) ... Selecting previously unselected package gfortran-10. Preparing to unpack .../36-gfortran-10_10.5.0-4ubuntu2_amd64.deb ... Unpacking gfortran-10 (10.5.0-4ubuntu2) ... Setting up media-types (10.1.0) ... Setting up gcc-11-base:amd64 (11.5.0-1ubuntu1~24.04) ... Setting up libsqlite3-0:amd64 (3.45.1-1ubuntu2.5) ... Setting up binutils-common:amd64 (2.42-4ubuntu2.8) ... Setting up linux-libc-dev:amd64 (6.8.0-94.96) ... Setting up libctf-nobfd0:amd64 (2.42-4ubuntu2.8) ... Setting up libgomp1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libsframe1:amd64 (2.42-4ubuntu2.8) ... Setting up libasan6:amd64 (11.5.0-1ubuntu1~24.04) ... Setting up libjansson4:amd64 (2.14-2build2) ... Setting up tzdata (2025b-0ubuntu0.24.04.1) ... 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/5.38.2 /usr/local/share/perl/5.38.2 /usr/lib/x86_64-linux-gnu/perl5/5.38 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.38 /usr/share/perl/5.38 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8.) debconf: falling back to frontend: Teletype Configuring tzdata ------------------ Please select the geographic area in which you live. Subsequent configuration questions will narrow this down by presenting a list of cities, representing the time zones in which they are located. 1. Africa 4. Arctic 7. Australia 10. Pacific 2. America 5. Asia 8. Europe 11. Etc 3. Antarctica 6. Atlantic 9. Indian 12. Legacy Geographic area: Use of uninitialized value $_[1] in join or string at /usr/share/perl5/Debconf/DbDriver/Stack.pm line 112. Current default time zone: '/UTC' Local time is now: Sat Jan 31 11:05:32 UTC 2026. Universal Time is now: Sat Jan 31 11:05:32 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Use of uninitialized value $val in substitution (s///) at /usr/share/perl5/Debconf/Format/822.pm line 84, line 4. Use of uninitialized value $val in concatenation (.) or string at /usr/share/perl5/Debconf/Format/822.pm line 85, line 4. Setting up gcc-10-base:amd64 (10.5.0-4ubuntu2) ... Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... Setting up libmpfr6:amd64 (4.2.1-1build1.1) ... Setting up libquadmath0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libmpc3:amd64 (1.3.1-1build1.1) ... Setting up libatomic1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libgfortran5:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libubsan1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libcrypt-dev:amd64 (1:4.4.36-4build1) ... Setting up netbase (6.4) ... Setting up libbinutils:amd64 (2.42-4ubuntu2.8) ... Setting up libisl23:amd64 (0.26-3build1.1) ... Setting up libc-dev-bin (2.39-0ubuntu8.6) ... Setting up readline-common (8.2-4build1) ... Setting up libcc1-0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up liblsan0:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up cpp-10 (10.5.0-4ubuntu2) ... Setting up libitm1:amd64 (14.2.0-4ubuntu2~24.04) ... Setting up libtsan0:amd64 (11.5.0-1ubuntu1~24.04) ... Setting up libctf0:amd64 (2.42-4ubuntu2.8) ... Setting up libgcc-10-dev:amd64 (10.5.0-4ubuntu2) ... Setting up libgprofng0:amd64 (2.42-4ubuntu2.8) ... Setting up libreadline8t64:amd64 (8.2-4build1) ... Setting up libc6-dev:amd64 (2.39-0ubuntu8.6) ... Setting up libgfortran-10-dev:amd64 (10.5.0-4ubuntu2) ... Setting up binutils-x86-64-linux-gnu (2.42-4ubuntu2.8) ... Setting up libstdc++-10-dev:amd64 (10.5.0-4ubuntu2) ... Setting up libpython3.12-stdlib:amd64 (3.12.3-1ubuntu0.10) ... Setting up python3.12 (3.12.3-1ubuntu0.10) ... Setting up binutils (2.42-4ubuntu2.8) ... Setting up gcc-10 (10.5.0-4ubuntu2) ... Setting up libpython3-stdlib:amd64 (3.12.3-0ubuntu2.1) ... Setting up g++-10 (10.5.0-4ubuntu2) ... Setting up python3 (3.12.3-0ubuntu2.1) ... running python rtupdate hooks for python3.12... running python post-rtupdate hooks for python3.12... Setting up gfortran-10 (10.5.0-4ubuntu2) ... Processing triggers for libc-bin (2.39-0ubuntu8.6) ... ---> Removed intermediate container 4391a12dee8a ---> eaa85dca9bae Step 13/23 : RUN ln -sf /usr/bin/gcc-10 /usr/local/bin/gcc && ln -sf /usr/bin/g++-10 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-10 /usr/local/bin/gfortran ---> Running in c30d44776192 ---> Removed intermediate container c30d44776192 ---> 568d6d9362e6 Step 14/23 : WORKDIR /opt/cp2k ---> Running in f1233b907f75 ---> Removed intermediate container f1233b907f75 ---> ee6f79e38bf0 Step 15/23 : COPY --from=build_cp2k /opt/cp2k/spack/spack-1.1.0/opt/spack ./spack/spack-1.1.0/opt/spack ---> 07c1f692597a Step 16/23 : COPY --from=build_cp2k /opt/cp2k/install ./install ---> af960931acbe Step 17/23 : COPY --from=build_cp2k /opt/cp2k/tests ./tests ---> 7b872caa5fc3 Step 18/23 : COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks ---> 0b1616a88a22 Step 19/23 : COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI ---> 2ea6c268d219 Step 20/23 : RUN /bin/bash -o pipefail -c "/opt/cp2k/install/bin/entrypoint.sh /opt/cp2k/install/bin/run_tests " ---> Running in c6eacafe60fd *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 0 Workers: 8 Timeout [s]: 400 Work base dir: /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: False 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,pexsi,elpa,parallel,scalapack,mpi_f08,cosma,ace,deepmd,xsmm,plumed2,spglib,libdftd4,mctc-lib,tblite,sirius,libvori,libbqb,libtorch,mimic,libvdwxc,hdf5,trexio,libsmeagol,greenx,openpmd ------------------------------------------------------------------------ Copying test files ... done 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 Fist/regtest-quip because its requirements are not satisfied. Launched 403 test directories and 8 worker... >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/grid_unittest grid_unittest - OK ( 0.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/grid_unittest (1 of 403) done in 0.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/gemm_square_unittest (2 of 403) done in 0.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/memory_utilities_unittest (3 of 403) done in 0.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/parallel_rng_types_unittest (4 of 403) done in 0.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/gx_ac_unittest (5 of 403) done in 0.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/dbt_tas_unittest (6 of 403) done in 0.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/libcp2k_unittest (7 of 403) done in 0.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/dbt_unittest dbt_unittest - OK ( 1.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/dbt_unittest (8 of 403) done in 1.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/nequip_unittest nequip_unittest - OK ( 3.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/UNIT/nequip_unittest (9 of 403) done in 3.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 1.05 sec) hp-dft_0eV.inp:M126 - OK ( 1.05 sec) hp-dft_1eV.inp:M011 -238.2310391 OK ( 1.59 sec) hp-dft_1eV.inp:M126 - OK ( 1.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/HP-DFT (10 of 403) done in 5.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 4.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-monovalent (11 of 403) done in 4.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428318621 OK ( 0.92 sec) CH2O_gfn1.inp -7.85035843 OK ( 0.71 sec) Si_gfn1_fd.inp -14.4521175 OK ( 2.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn1-periodic (12 of 403) done in 4.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1.86e-06 OK ( 1.22 sec) COBe_gfn1_fd_force.inp 1.52e-06 OK ( 1.41 sec) Si_gfn1_fd_force.inp 0.00011533 OK ( 4.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn1-grad (13 of 403) done in 6.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.73 sec) COBe_ipea1.inp -7.710820337 OK ( 0.74 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.69 sec) CH2O_ipea1_force.inp 1e-08 OK ( 1.83 sec) COBe_ipea1_force.inp 2e-08 OK ( 1.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-ipea1 (14 of 403) done in 5.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 0.99 sec) o2.inp -147.6247602 OK ( 1.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hf-3c (15 of 403) done in 2.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.344 OK ( 4.68 sec) C2_pbe_moment_kp.inp 0.344 OK ( 1.70 sec) C2_pbe_moment_kpset.inp -7100 OK ( 1.69 sec) CrSBr_open_shell.inp -1.25 OK ( 2.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-moments-kpoints (16 of 403) done in 10.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.71 sec) COBe_gfn2.inp -6.69204086 OK ( 0.77 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.76 sec) CH2O_gfn2_force.inp 3.73e-06 OK ( 1.94 sec) COBe_gfn2_force.inp 9.4e-07 OK ( 2.75 sec) Hg2Cl2_gfn2_force.inp 6.43e-06 OK ( 1.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn2 (17 of 403) done in 8.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 1.69 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 2.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-laplace (18 of 403) done in 3.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-sf h2o_pade.inp -6.92175 OK ( 1.05 sec) h2o_pbe.inp -6.95678 OK ( 1.10 sec) h2o_pbe0_col.inp 11.73433 OK ( 4.84 sec) h2o_pbe0_admm_pbex.inp 9.59331 OK ( 3.63 sec) h2o_pbe0_admm_none.inp 9.7416 OK ( 3.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-sf (19 of 403) done in 14.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-spgr-id copper.inp 225 OK ( 1.40 sec) quartz.inp 154 OK ( 9.76 sec) argon.inp 99 OK ( 3.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-spgr-id (20 of 403) done in 14.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.69 sec) COBe_gfn1.inp -7.435245881 OK ( 0.70 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.70 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.68 sec) COBe_gfn1_force.inp 2e-08 OK ( 1.42 sec) H2SO4_gfn1_force.inp 6e-08 OK ( 2.91 sec) Hg2Cl2_gfn1_force.inp - OK ( 1.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-tblite-gfn1 (21 of 403) done in 8.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 4.50 sec) triclinic.inp 0.00280687395 OK ( 1.27 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.37 sec) stress_tensor.inp:M031 620057.4644 OK ( 1.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-ace (22 of 403) done in 8.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 2.56 sec) RPA_SIGMA_H2O_minimax.inp -17.19013975 OK ( 2.68 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 1.68 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 1.45 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 2.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-sigma (23 of 403) done in 11.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 6.28 sec) h2o_pbe_opt.inp -16.93819796 OK ( 8.19 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 8.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-sf-force (24 of 403) done in 23.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.67 sec) ch2o_2.inp - OK ( 0.84 sec) ch2o_3.inp -6.465397793 OK ( 0.70 sec) ch2o_4.inp - OK ( 1.07 sec) ch2o_5.inp - OK ( 0.87 sec) ch2o_6.inp - OK ( 0.98 sec) ch2o_7.inp - OK ( 1.11 sec) ch2o_8.inp - OK ( 1.17 sec) ch2o_9.inp - OK ( 1.01 sec) si_kp.inp - OK ( 6.20 sec) si_smear.inp - OK ( 3.12 sec) SiC_virial.inp - OK ( 1.33 sec) SiC-stress.inp - OK ( 2.85 sec) ch2o_eeq.inp -7.844987821 OK ( 1.01 sec) ch2o_eloc.inp - OK ( 0.89 sec) ch2o_eper.inp - OK ( 0.96 sec) ch2o_ls1.inp -6.465159721 OK ( 0.69 sec) ch2o_ls2.inp - OK ( 1.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0 (25 of 403) done in 27.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.70 sec) ch2o_t02.inp - OK ( 0.66 sec) ch2o_t03.inp - OK ( 0.95 sec) ch2o_t04.inp - OK ( 0.88 sec) ch2o_t05.inp - OK ( 0.84 sec) ch2o_t06.inp - OK ( 0.88 sec) ch2o_t07.inp - OK ( 0.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-d (26 of 403) done in 5.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.66 sec) Ag.inp -5315.691187 OK ( 0.75 sec) Al.inp -242.8152325 OK ( 0.70 sec) Am.inp -30427.7928 OK ( 0.76 sec) Ar.inp -526.6944468 OK ( 0.72 sec) As.inp -2260.822277 OK ( 0.76 sec) At.inp -21838.16713 OK ( 0.66 sec) Au.inp -19017.20379 OK ( 0.66 sec) Ba.inp -8135.267023 OK ( 0.63 sec) Be.inp -12.02866675 OK ( 0.65 sec) Bi.inp -21538.49206 OK ( 0.84 sec) B.inp -24.64299612 OK ( 0.68 sec) Bk.inp -29092.10294 OK ( 0.67 sec) Br.inp -2573.230345 OK ( 0.64 sec) Ca.inp -36.62434872 OK ( 0.65 sec) Cd.inp -4755.162251 OK ( 0.61 sec) Ce.inp -7580.953296 OK ( 0.67 sec) Cf.inp -32945.089 OK ( 0.64 sec) C.inp -37.80045348 OK ( 0.68 sec) Cl.inp -12.014422 OK ( 0.62 sec) Cm.inp -32145.5875 OK ( 0.67 sec) Co.inp -1380.064009 OK ( 0.71 sec) Cr.inp -1048.280115 OK ( 0.70 sec) Cs.inp -7783.852859 OK ( 0.76 sec) Cu.inp -1660.94758 OK ( 0.77 sec) Dy.inp -12424.35925 OK ( 0.73 sec) Er.inp -13365.37635 OK ( 0.72 sec) Es.inp -28975.41815 OK ( 0.68 sec) Eu.inp -11038.90094 OK ( 0.71 sec) Fe.inp -1269.185907 OK ( 0.62 sec) F.inp -24.15593024 OK ( 0.61 sec) Fm.inp -31274.34582 OK ( 0.68 sec) Fr.inp -24256.5335 OK ( 0.68 sec) Ga.inp -141.3051365 OK ( 0.61 sec) Gd.inp -10382.68767 OK ( 0.66 sec) Ge.inp -2076.605271 OK ( 0.80 sec) He.inp -2.855160426 OK ( 0.61 sec) Hf.inp -14315.15786 OK ( 0.65 sec) Hg.inp -18489.96942 OK ( 0.80 sec) H.inp -0.4576486485 OK ( 0.64 sec) Ho.inp -12061.46364 OK ( 0.69 sec) I.inp -6277.337938 OK ( 0.62 sec) In.inp -5742.002592 OK ( 0.73 sec) Ir.inp -16809.39285 OK ( 0.74 sec) K.inp -599.8947678 OK ( 0.61 sec) Kr.inp -1202.23854 OK ( 0.62 sec) La.inp -8907.178393 OK ( 0.63 sec) Li.inp -7.448964316 OK ( 0.62 sec) Lr.inp -33560.76145 OK ( 0.64 sec) Lu.inp -13847.75484 OK ( 0.65 sec) Md.inp -32034.92039 OK ( 0.64 sec) Mg.inp -199.838236 OK ( 0.60 sec) Mn.inp -1148.426746 OK ( 0.67 sec) Mo.inp -7.280764062 OK ( 0.64 sec) Na.inp -162.1643619 OK ( 0.80 sec) Nb.inp -3788.706945 OK ( 0.65 sec) Nd.inp -9285.360557 OK ( 0.75 sec) Ne.inp -128.7412924 OK ( 0.77 sec) Ni.inp -1507.584369 OK ( 0.77 sec) N.inp -54.32439274 OK ( 0.64 sec) No.inp -32781.06299 OK ( 0.63 sec) Np.inp -26324.22702 OK ( 0.64 sec) O.inp -74.91645222 OK ( 0.63 sec) Os.inp -16293.59374 OK ( 0.66 sec) Pa.inp -25009.63765 OK ( 0.69 sec) Pb.inp -19523.62004 OK ( 0.81 sec) Pd.inp -4937.941494 OK ( 0.83 sec) P.inp -341.0254221 OK ( 0.88 sec) Pm.inp -9651.249736 OK ( 0.72 sec) Po.inp -20670.5023 OK ( 0.72 sec) Pr.inp -8895.9693 OK ( 0.69 sec) Pt.inp -16995.85582 OK ( 0.67 sec) Pu.inp -27028.45989 OK ( 0.76 sec) Ra.inp -14723.1044 OK ( 0.65 sec) Rb.inp -2936.319637 OK ( 0.72 sec) Re.inp -15779.78313 OK ( 0.65 sec) Rh.inp -4682.99153 OK ( 0.63 sec) Rn.inp -21819.77638 OK ( 0.75 sec) Ru.inp -4438.88236 OK ( 0.73 sec) Sb.inp -6310.230408 OK ( 0.69 sec) Sc.inp -758.6652874 OK ( 0.68 sec) Se.inp -2401.12096 OK ( 0.76 sec) Si.inp -289.360567 OK ( 0.69 sec) S.inp -398.0932977 OK ( 0.70 sec) Sm.inp -10038.12256 OK ( 0.77 sec) Sn.inp -6019.814832 OK ( 0.72 sec) Sr.inp -3129.388219 OK ( 0.74 sec) Ta.inp -14795.4749 OK ( 0.73 sec) Tb.inp -11229.64912 OK ( 0.68 sec) Tc.inp -4206.714144 OK ( 0.65 sec) Te.inp -6614.277191 OK ( 0.74 sec) Th.inp -24362.66531 OK ( 0.73 sec) Ti.inp -849.0698698 OK ( 0.72 sec) Tl.inp -18964.98039 OK ( 0.67 sec) Tm.inp -12943.67323 OK ( 0.76 sec) U.inp -25598.13038 OK ( 0.85 sec) V.inp -941.6606751 OK ( 0.67 sec) W.inp -15283.01803 OK ( 0.72 sec) Xe.inp -5307.534782 OK ( 0.67 sec) Yb.inp -13395.79405 OK ( 0.69 sec) Y.inp -3333.557346 OK ( 0.67 sec) Zn.inp -1699.535304 OK ( 0.63 sec) Zr.inp -3536.662608 OK ( 0.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-1 (27 of 403) done in 71.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 1.00 sec) H2O-6.inp -17.14603642 OK ( 0.84 sec) H2-geo-1.inp -0.5853180852 OK ( 0.86 sec) H2-geo-2.inp -1.123652437 OK ( 1.38 sec) H2-geo-3.inp -1.123645498 OK ( 1.24 sec) H2-geo-4.inp -1.091085736 OK ( 2.26 sec) H2-geo-5.inp -1.151548651 OK ( 5.39 sec) Cu.inp -64.51883503 OK ( 0.92 sec) H2O-debug-1.inp -8.120845918 OK ( 1.44 sec) H2O-debug-2.inp -16.00183627 OK ( 1.04 sec) H2O-debug-3.inp -15.74262975 OK ( 0.92 sec) H2O-debug-4.inp -15.74262975 OK ( 0.94 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.60 sec) H2O-debug-6.inp -0.5351259941 OK ( 4.27 sec) H2O-debug-7.inp -34.0112205 OK ( 3.65 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.59 sec) C2H4-meta.inp -14.34745108 OK ( 1.13 sec) test-pdb.inp -115.7799696 OK ( 1.57 sec) H2O+SC.inp - OK ( 1.22 sec) spin_restraint.inp -4.638751145 OK ( 2.40 sec) H2O-meta_g.inp -17.16168354 OK ( 1.95 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.70 sec) H2O-7.inp -17.14737299 OK ( 1.21 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.05 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.07 sec) H2O_wavelet_XZ.inp -16.59433277 OK ( 10.49 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.91 sec) H2O-8.inp -16.99998002 OK ( 0.96 sec) H2O-9.inp -17.16151289 OK ( 2.45 sec) H.inp -0.4034550831 OK ( 1.00 sec) basis_none_1.inp -17.10979009 OK ( 3.30 sec) basis_none_2.inp -17.1109803 OK ( 1.51 sec) cell-1.inp -21.04955836 OK ( 0.99 sec) cell-2.inp -21.04965587 OK ( 0.95 sec) He3_multi_ddapc.inp -7.583748827 OK ( 1.64 sec) N.inp -9.66927782 OK ( 0.84 sec) N_notfixedMM.inp -9.660800479 OK ( 0.90 sec) h2o-otdiag.inp -17.09951347 OK ( 1.83 sec) h2o-diag.inp -16.10105776 OK ( 0.79 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.97 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.04 sec) H2O-extpot.inp -17.14000272 OK ( 1.38 sec) H-extpot.inp 0.3675831492 OK ( 0.80 sec) H2O-analytic_vee.inp -17.16508983 OK ( 1.77 sec) H2O-read_cube.inp -17.16506959 OK ( 1.66 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.56 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.22 sec) H2O-gapw.inp -17.13880432 OK ( 1.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-4 (28 of 403) done in 85.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.62 sec) AgCl.inp -8.656105615 OK ( 0.64 sec) Al2O3.inp -12.29539878 OK ( 0.63 sec) Al2S3.inp -12.5374185 OK ( 0.64 sec) AlCl3.inp -14.2835809 OK ( 0.63 sec) AlF3.inp -13.06788596 OK ( 0.65 sec) AlH3.inp -3.106412075 OK ( 0.67 sec) AlN.inp -4.141534847 OK ( 0.66 sec) As4.inp -9.880813017 OK ( 0.63 sec) As4S4.inp -22.87205746 OK ( 0.65 sec) AsCl3.inp -15.43580398 OK ( 0.65 sec) AsCl6-.inp -29.81804828 OK ( 0.63 sec) AsH3.inp -4.126678762 OK ( 0.62 sec) Au2.inp -9.655921646 OK ( 0.63 sec) Au3-.inp -16.0688074 OK ( 0.65 sec) AuCl.inp -9.158110105 OK ( 0.68 sec) AuCl3.inp -17.72438631 OK ( 0.67 sec) B2H6.inp -5.980523221 OK ( 0.66 sec) B3N3H6.inp -16.38964391 OK ( 0.66 sec) B4H4.inp -7.188707801 OK ( 0.64 sec) BaF.inp -4.43964478 OK ( 0.66 sec) BaF2.inp -8.500688056 OK ( 0.66 sec) BaH2.inp -1.779303536 OK ( 0.65 sec) BaO.inp -3.948400164 OK ( 0.64 sec) BaS.inp -4.014587342 OK ( 0.64 sec) Be2F4.inp -17.35783996 OK ( 0.62 sec) Be2H4.inp -4.020034711 OK ( 0.64 sec) Be4.inp -3.044968672 OK ( 0.65 sec) BeC2H6.inp -8.345348532 OK ( 0.64 sec) BeF2O2H4.inp -17.40541152 OK ( 0.66 sec) BeH2.inp -1.982493715 OK ( 0.66 sec) BeS.inp -4.064521786 OK ( 0.66 sec) BF3.inp -13.08398342 OK ( 0.65 sec) BH3.inp -2.991981911 OK ( 0.66 sec) BH3CO.inp -8.393510447 OK ( 0.66 sec) BH3NH3.inp -7.612903827 OK ( 0.66 sec) BiCl6-.inp -29.88025576 OK ( 0.68 sec) BiF.inp -6.319637756 OK ( 0.65 sec) BiF3.inp -14.22808929 OK ( 0.65 sec) BiH3.inp -4.310727187 OK ( 0.65 sec) BiO2.inp -8.976030369 OK ( 0.66 sec) Br2.inp -7.305471219 OK ( 0.64 sec) BrCl.inp -7.933305517 OK ( 0.64 sec) BrO4-.inp -18.1438955 OK ( 0.62 sec) C2H2.inp -5.277118305 OK ( 0.65 sec) C2H3N.inp -8.708577737 OK ( 0.66 sec) C2H4.inp -6.423890202 OK ( 0.65 sec) C2H6.inp -7.582009082 OK ( 0.66 sec) C4H4.inp -10.46894372 OK ( 0.66 sec) C6H6.inp -15.95636304 OK ( 0.67 sec) CaCl2.inp -9.385169245 OK ( 0.68 sec) CaF2.inp -8.491955648 OK ( 0.64 sec) CaH2.inp -1.807855056 OK ( 0.66 sec) CdF2.inp -8.668661447 OK ( 0.66 sec) CdMe2.inp -8.400756962 OK ( 0.64 sec) CF4.inp -17.58734142 OK ( 0.65 sec) CH2O.inp -6.465899467 OK ( 0.66 sec) CH2O2.inp -9.656800664 OK ( 0.61 sec) CH3N.inp -6.689209711 OK ( 0.62 sec) CH3OH.inp -7.59482975 OK ( 0.65 sec) CH4.inp -4.357850871 OK ( 0.67 sec) Cl2.inp -8.551100291 OK ( 0.64 sec) ClF.inp -8.095206533 OK ( 0.63 sec) ClF3.inp -15.7987664 OK ( 0.66 sec) CO.inp -5.345596051 OK ( 0.65 sec) CO2.inp -8.690387504 OK ( 0.63 sec) CoCl3.inp -16.59410031 OK ( 0.63 sec) CoF2.inp -11.54744324 OK ( 0.65 sec) CoF3.inp -15.40794823 OK ( 0.65 sec) CrCl3.inp -15.13271028 OK ( 0.64 sec) CrCO6.inp -34.5761695 OK ( 0.66 sec) CrF3.inp -14.00451624 OK ( 0.62 sec) CrO3.inp -12.14640481 OK ( 0.61 sec) CS2.inp -8.592940346 OK ( 0.60 sec) CsF.inp -4.419960884 OK ( 0.62 sec) CsH.inp -1.063894629 OK ( 0.66 sec) CsO.inp -3.73767445 OK ( 0.64 sec) Cu2.inp -9.04996647 OK ( 0.60 sec) Cu2O.inp -12.32438778 OK ( 0.63 sec) Cu2S.inp -12.4221824 OK ( 0.62 sec) CuCl.inp -8.869718148 OK ( 0.62 sec) CuCN.inp -9.578391375 OK ( 0.63 sec) CuF.inp -8.449431919 OK ( 0.62 sec) CuH.inp -5.132478991 OK ( 0.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m1 (29 of 403) done in 54.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 3.38 sec) h2o_dip13.inp 0.1490383186 OK ( 3.58 sec) h2o_dip13b.inp 0.1516718316 OK ( 2.90 sec) h2o_dip13c.inp 0.1686271948 OK ( 5.15 sec) h2o_dip14.inp 0.815745823 OK ( 3.90 sec) h2o_dip15.inp 0.1769969798 OK ( 4.48 sec) h2o_dip15b.inp 0.1532607085 OK ( 3.26 sec) h2o_dip16.inp 0.1571280933 OK ( 3.60 sec) h2o_dip16b.inp 0.1312796511 OK ( 3.48 sec) h2o_dip17.inp 0.1057790503 OK ( 4.14 sec) h2o_dip18.inp 0.1642328389 OK ( 2.79 sec) h2o_dip19.inp 0.1320112225 OK ( 4.24 sec) h2o_dip20.inp 0.2606203972 OK ( 2.17 sec) h2o_dip21.inp 0.176823912 OK ( 3.40 sec) h2o_dip22.inp 0.1352091642 OK ( 2.93 sec) h2o_dip23.inp 0.2926687791 OK ( 3.69 sec) h2o_dip24.inp 0.1434271379 OK ( 3.02 sec) h2o_dip25.inp 0.1490383186 OK ( 2.10 sec) h2o_dip26.inp 0.8571829439 OK ( 5.50 sec) h2o_dip27.inp 0.8535842331 OK ( 4.96 sec) h2o_dip28.inp 0.8448106301 OK ( 5.42 sec) h2o_dip32.inp 0.7482232589 OK ( 3.65 sec) h2o_dip35.inp 0.1522249946 OK ( 2.43 sec) h2o_dip36.inp 0.1522250782 OK ( 3.84 sec) h2o_dip37.inp 0.1477315732 OK ( 4.29 sec) h2o_dip38.inp -0.1578915708 OK ( 9.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-5 (30 of 403) done in 101.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 6.80 sec) h2o_f22.inp -17.20665852 OK ( 5.49 sec) h2o_f23.inp -16.71305486 OK ( 7.21 sec) h2o_f24.inp -17.20659625 OK ( 8.53 sec) h2o_f26.inp -16.75786294 OK ( 5.89 sec) h2o_f27.inp -16.75663935 OK ( 7.81 sec) h2o_f28.inp -16.74272726 OK ( 5.28 sec) h2o_f29.inp -17.20900691 OK ( 6.11 sec) h2o_f30.inp -17.20340628 OK ( 7.80 sec) h2o_f31.inp -17.21362922 OK ( 7.17 sec) h2o_f32.inp -17.21067863 OK ( 6.76 sec) h2o_f33.inp -16.75717078 OK ( 7.90 sec) h2o_f34.inp -16.75710416 OK ( 8.66 sec) h2o_f35.inp -16.75717078 OK ( 8.45 sec) h2o_f36.inp -16.6827279 OK ( 8.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force-3 (31 of 403) done in 108.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.15 sec) H2O_pao_exp.inp -17.20270083 OK ( 5.19 sec) H2O_pao_fock.inp -17.20270081 OK ( 11.78 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 27.71 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.88 sec) H2O_pao_gth.inp -17.20268475 OK ( 12.14 sec) H2O_pao_equi.inp -17.20270084 OK ( 5.50 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.99 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 10.64 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.60 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 3.86 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 9.86 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.72 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.58 sec) H2O_ref2.inp -17.20282238 OK ( 1.13 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.15 sec) H2O_pao_check_grad.inp - OK ( 6.39 sec) H2O_pao_mixing.inp -17.20469795 OK ( 5.78 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-2 (32 of 403) done in 112.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 3.68 sec) test02.inp 1.02132 OK ( 3.91 sec) test03.inp 1.02132 OK ( 5.19 sec) test04.inp 1.02641 OK ( 6.41 sec) test05.inp 1.01974 OK ( 4.77 sec) test06.inp 1.02171 OK ( 6.22 sec) test07.inp 1.01792 OK ( 4.20 sec) test08.inp 1.0312 OK ( 6.65 sec) test09.inp 1.01371 OK ( 6.90 sec) test10.inp 0.997064 OK ( 5.87 sec) test11.inp 1.05541 OK ( 5.63 sec) test12.inp 1.05058 OK ( 4.39 sec) test13.inp 1.05541 OK ( 4.02 sec) test14.inp 1.05058 OK ( 3.06 sec) test15.inp 1.09231 OK ( 5.94 sec) test16.inp 1.06367 OK ( 5.92 sec) test17.inp 1.70669 OK ( 4.49 sec) test18.inp 1.6967 OK ( 4.93 sec) test19.inp 1.21034 OK ( 3.77 sec) test20.inp 1.20983 OK ( 3.40 sec) test21.inp 1.05522 OK ( 4.33 sec) test22.inp 1.09138 OK ( 6.07 sec) test23.inp 1.09296 OK ( 4.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-4 (33 of 403) done in 114.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.62 sec) FeCO5.inp -30.21332664 OK ( 0.61 sec) FeF2.inp -10.8998279 OK ( 0.64 sec) FeF3.inp -14.93281772 OK ( 0.67 sec) FeO.inp -6.353508318 OK ( 0.65 sec) Ferrocen.inp -29.90096908 OK ( 0.63 sec) GaCl.inp -5.511320847 OK ( 0.62 sec) GaCl3.inp -14.19720564 OK ( 0.64 sec) GaF.inp -5.104905001 OK ( 0.65 sec) GaF2.inp -8.993759412 OK ( 0.64 sec) GaH3.inp -2.972103902 OK ( 0.61 sec) GaO.inp -4.420472481 OK ( 0.65 sec) GeCl4.inp -19.3069569 OK ( 0.64 sec) GeF3.inp -13.61805273 OK ( 0.62 sec) GeF4.inp -17.5502147 OK ( 0.62 sec) GeH4.inp -4.345057439 OK ( 0.63 sec) GeO.inp -5.249916206 OK ( 0.64 sec) GeO2.inp -8.469995747 OK ( 0.59 sec) H2.inp -1.150083293 OK ( 0.60 sec) H2CO3.inp -13.04513493 OK ( 0.64 sec) H2O.inp -4.365738496 OK ( 0.61 sec) H2O2.inp -7.564973739 OK ( 0.63 sec) H2SO4.inp -17.37065108 OK ( 0.60 sec) H3PO4.inp -17.16479871 OK ( 0.63 sec) HBr.inp -4.210688744 OK ( 0.63 sec) HCBr3.inp -13.60199938 OK ( 0.65 sec) HCl.inp -4.842721013 OK ( 0.65 sec) HCN.inp -5.576306015 OK ( 0.62 sec) HCP.inp -5.004362846 OK ( 0.62 sec) HF.inp -4.418713621 OK ( 0.63 sec) HfF.inp -5.421926257 OK ( 0.65 sec) HfF3.inp -13.58764143 OK ( 0.63 sec) HfO.inp -4.808601009 OK ( 0.64 sec) HfO2.inp -8.203605108 OK ( 0.65 sec) Hg2Cl2.inp -10.41691958 OK ( 0.65 sec) HgF2.inp -8.640637525 OK ( 0.64 sec) HgMe2.inp -8.408637383 OK ( 0.69 sec) HNC.inp -5.55091594 OK ( 0.63 sec) HNO.inp -6.65546885 OK ( 0.64 sec) HNO2.inp -9.952371505 OK ( 0.63 sec) HNO3.inp -13.23462329 OK ( 0.63 sec) HSH.inp -4.370927596 OK ( 0.67 sec) HSSH.inp -7.628180053 OK ( 0.64 sec) I2.inp -7.030125855 OK ( 0.64 sec) ICl.inp -7.796551323 OK ( 0.65 sec) IH.inp -4.068709464 OK ( 0.65 sec) InCl.inp -5.623225027 OK ( 0.67 sec) InCl3.inp -14.23500389 OK ( 0.65 sec) InH.inp -1.86862794 OK ( 0.63 sec) InH3.inp -2.987994043 OK ( 0.64 sec) InO.inp -4.489317756 OK ( 0.64 sec) IO4-.inp -17.97216477 OK ( 0.64 sec) IrF6.inp -27.27466199 OK ( 0.66 sec) K2S.inp -4.187998134 OK ( 0.62 sec) K3P.inp -3.495781175 OK ( 0.64 sec) KBr.inp -4.126324824 OK ( 0.66 sec) KCl.inp -4.740300823 OK ( 0.63 sec) KF.inp -4.358522443 OK ( 0.61 sec) KH.inp -1.021189465 OK ( 0.64 sec) KI.inp -3.988171031 OK ( 0.66 sec) Li2.inp -0.6815922908 OK ( 0.64 sec) Li2O.inp -4.100563703 OK ( 0.63 sec) Li4C4H12.inp -16.78230316 OK ( 0.65 sec) Li4Cl4.inp -18.91826584 OK ( 0.65 sec) Li4H4.inp -4.261695094 OK ( 0.65 sec) Li8.inp -3.34760755 OK ( 0.62 sec) LiBH4.inp -4.039030652 OK ( 0.64 sec) LiCl.inp -4.72398896 OK ( 0.67 sec) LiF.inp -4.384140977 OK ( 0.63 sec) LiH.inp -0.9940179145 OK ( 0.63 sec) LiSLi.inp -4.152473589 OK ( 0.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m2 (34 of 403) done in 45.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 3.47 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 1.83 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 4.49 sec) h2o_f01_pbe.inp 0.14115 OK ( 3.49 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 4.69 sec) h2o_t01.inp - OK ( 7.01 sec) h2o_t02.inp - OK ( 8.48 sec) h2o_t03.inp - OK ( 8.64 sec) h2o_t04.inp - OK ( 6.18 sec) h2o_t05.inp - OK ( 6.21 sec) h2o_t06.inp - OK ( 6.24 sec) h2o_t07.inp - OK ( 6.93 sec) h2o_t08.inp - OK ( 9.87 sec) h2o_t09.inp - OK ( 5.41 sec) h2o_t10.inp - OK ( 5.75 sec) h2o_t11.inp - OK ( 6.69 sec) h2o_t12.inp - OK ( 5.95 sec) bnt1.inp - OK ( 2.86 sec) bnt2.inp - OK ( 4.53 sec) bnt3.inp - OK ( 4.12 sec) ft1.inp - OK ( 5.36 sec) ft2.inp - OK ( 6.97 sec) ft3.inp - OK ( 6.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force-gapw (35 of 403) done in 131.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.61 sec) MgCl2.inp -9.392185995 OK ( 0.63 sec) MgF.inp -4.613693406 OK ( 0.61 sec) MgF2.inp -8.645705675 OK ( 0.62 sec) MgH2.inp -1.912928207 OK ( 0.65 sec) MnF2.inp -10.55941379 OK ( 0.66 sec) MnO.inp -5.860765651 OK ( 0.64 sec) MnO2.inp -9.256742514 OK ( 0.65 sec) MnO3F.inp -16.68435911 OK ( 0.63 sec) MnO4-.inp -17.54195827 OK ( 0.62 sec) MnS.inp -5.927588246 OK ( 0.64 sec) MoCO6.inp -34.62984594 OK ( 0.65 sec) MoF3.inp -13.93667354 OK ( 0.62 sec) MoH.inp -2.594110357 OK ( 0.64 sec) MoO2.inp -8.770567595 OK ( 0.64 sec) MoO3.inp -12.15282653 OK ( 0.63 sec) N2.inp -5.781576296 OK ( 0.62 sec) N2H2.inp -6.878742352 OK ( 0.65 sec) N2H4.inp -8.019588617 OK ( 0.64 sec) N4.inp -11.52978573 OK ( 0.64 sec) Na2O.inp -4.168355281 OK ( 0.63 sec) Na2S.inp -4.200485931 OK ( 0.66 sec) Na3N.inp -4.296003567 OK ( 0.65 sec) Na3P.inp -3.615997302 OK ( 0.64 sec) NaCl.inp -4.748895885 OK ( 0.63 sec) NaF.inp -4.410575606 OK ( 0.63 sec) NaH.inp -1.020505637 OK ( 0.64 sec) NbF3.inp -13.47945414 OK ( 0.63 sec) NbO.inp -5.016625981 OK ( 0.64 sec) NbO2.inp -8.318356431 OK ( 0.66 sec) NbO2F.inp -12.24306143 OK ( 0.65 sec) NF3.inp -14.42165224 OK ( 0.65 sec) NH3.inp -4.573559477 OK ( 0.66 sec) NH4F.inp -9.002414998 OK ( 0.63 sec) NiCl2.inp -12.54409984 OK ( 0.63 sec) NiCO4.inp -25.45727309 OK ( 0.65 sec) NiF2.inp -11.72439306 OK ( 0.64 sec) NiF3.inp -15.6461536 OK ( 0.66 sec) NiO.inp -7.111157404 OK ( 0.63 sec) NiS.inp -7.175456346 OK ( 0.64 sec) OF2.inp -10.87932702 OK ( 0.64 sec) OsCO5.inp -30.07986306 OK ( 0.64 sec) OsO2.inp -9.598556425 OK ( 0.62 sec) OsO3.inp -12.96206395 OK ( 0.65 sec) OsO4.inp -16.31898419 OK ( 0.65 sec) OsOF5.inp -26.04980911 OK ( 0.67 sec) P2.inp -4.742227328 OK ( 0.62 sec) PbF3.inp -13.99270027 OK ( 0.64 sec) PbH4.inp -4.711782629 OK ( 0.63 sec) PbO.inp -5.619868994 OK ( 0.63 sec) PbO2.inp -8.79035177 OK ( 0.63 sec) PdCO4.inp -25.57081422 OK ( 0.65 sec) PdF.inp -7.938379429 OK ( 0.63 sec) PdO2.inp -10.44545656 OK ( 0.64 sec) PF3.inp -14.04568251 OK ( 0.64 sec) PF5.inp -21.83858772 OK ( 0.68 sec) PH3.inp -4.100332254 OK ( 0.65 sec) PLi3.inp -3.486077 OK ( 0.64 sec) PtCO4.inp -25.71682795 OK ( 0.66 sec) PtO.inp -7.355280342 OK ( 0.66 sec) PtO2.inp -10.64484082 OK ( 0.64 sec) RbF.inp -4.351287738 OK ( 0.65 sec) RbH.inp -1.004375511 OK ( 0.63 sec) RbO.inp -3.628295806 OK ( 0.66 sec) ReH.inp -3.282312806 OK ( 0.67 sec) ReO.inp -6.026263145 OK ( 0.67 sec) ReO2.inp -9.393111544 OK ( 0.67 sec) ReO3.inp -12.73387315 OK ( 0.67 sec) ReO3F.inp -16.77291174 OK ( 0.70 sec) RhF.inp -7.650334799 OK ( 0.66 sec) RhF4.inp -19.36967113 OK ( 0.62 sec) RhF6.inp -27.25185138 OK ( 0.65 sec) RhO.inp -6.979141996 OK ( 0.62 sec) RuCO5.inp -30.29811076 OK ( 0.65 sec) RuF.inp -7.062978907 OK ( 0.67 sec) RuO.inp -6.424292147 OK ( 0.64 sec) RuO2.inp -9.841781632 OK ( 0.64 sec) RuO4.inp -16.44658402 OK ( 0.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m3 (36 of 403) done in 50.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.64 sec) S5.inp -16.27446853 OK ( 0.66 sec) SbCl6-.inp -29.94137833 OK ( 0.62 sec) SbF.inp -6.379006322 OK ( 0.59 sec) SbF3.inp -14.27170662 OK ( 0.64 sec) SbH3.inp -4.311311563 OK ( 0.64 sec) SbO2.inp -9.012729854 OK ( 0.65 sec) ScCl3.inp -14.14482158 OK ( 0.64 sec) ScF3.inp -12.9695743 OK ( 0.64 sec) ScH3.inp -3.007556259 OK ( 0.64 sec) ScO.inp -4.374475829 OK ( 0.67 sec) Se8.inp -26.18477064 OK ( 0.64 sec) SeH2.inp -4.339622909 OK ( 0.63 sec) SeO.inp -6.446075974 OK ( 0.62 sec) SeO2.inp -9.723109944 OK ( 0.64 sec) SF2.inp -10.90552871 OK ( 0.65 sec) SF4.inp -18.66519814 OK ( 0.68 sec) SF6.inp -26.38166868 OK ( 0.65 sec) SiCl4.inp -19.0830335 OK ( 0.65 sec) SiF4.inp -17.36211137 OK ( 0.65 sec) SiH4.inp -4.095031344 OK ( 0.62 sec) SiO2.inp -8.284352192 OK ( 0.62 sec) SiS2.inp -8.371990036 OK ( 0.64 sec) SnF3.inp -13.93960795 OK ( 0.65 sec) SnH4.inp -4.676043058 OK ( 0.64 sec) SnO.inp -5.572611669 OK ( 0.63 sec) SnO2.inp -8.759791868 OK ( 0.66 sec) SrF.inp -4.458069909 OK ( 0.66 sec) SrF2.inp -8.500002816 OK ( 0.61 sec) SrH2.inp -1.782507741 OK ( 0.63 sec) SrO.inp -3.941307304 OK ( 0.64 sec) SrS.inp -4.010532015 OK ( 0.62 sec) TaF.inp -5.709030875 OK ( 0.65 sec) TaF3.inp -13.60116457 OK ( 0.64 sec) TaO2F.inp -12.29335022 OK ( 0.66 sec) Tc2O7.inp -28.52672408 OK ( 0.64 sec) TcO.inp -5.891748033 OK ( 0.67 sec) TcO3F.inp -16.55213878 OK ( 0.64 sec) TeF3.inp -14.68730354 OK ( 0.66 sec) TeH2.inp -4.262667262 OK ( 0.64 sec) TeO.inp -6.30446823 OK ( 0.63 sec) TeO2.inp -9.559796494 OK ( 0.64 sec) TiCl4.inp -18.96727086 OK ( 0.65 sec) TiCO4.inp -23.06285992 OK ( 0.63 sec) TiF3.inp -13.48535363 OK ( 0.66 sec) TiF4.inp -17.50181446 OK ( 0.64 sec) TiH4.inp -4.039361046 OK ( 0.69 sec) TiO.inp -4.766038462 OK ( 0.68 sec) TiO2.inp -8.196609444 OK ( 0.64 sec) TiS2.inp -8.278087397 OK ( 0.62 sec) TlCl.inp -6.197776656 OK ( 0.65 sec) TlCl3.inp -14.73857272 OK ( 0.66 sec) TlH.inp -2.412520135 OK ( 0.67 sec) TlH3.inp -3.477675459 OK ( 0.65 sec) TlO.inp -5.05567113 OK ( 0.65 sec) VH5.inp -4.723625919 OK ( 0.69 sec) VO.inp -5.02348527 OK ( 0.66 sec) VOF3.inp -16.91659417 OK ( 0.63 sec) WCO6.inp -34.89602029 OK ( 0.67 sec) WF3.inp -14.2231714 OK ( 0.63 sec) WH.inp -2.875185233 OK ( 0.63 sec) WO.inp -5.716593969 OK ( 0.63 sec) WO2.inp -9.083343814 OK ( 0.65 sec) WO3.inp -12.47595054 OK ( 0.64 sec) XeF2.inp -11.66165246 OK ( 0.64 sec) XeF4.inp -19.41968132 OK ( 0.67 sec) XeOF4.inp -22.69838737 OK ( 0.66 sec) YF.inp -5.086907324 OK ( 0.67 sec) YF3.inp -12.98296312 OK ( 0.67 sec) YO.inp -4.448124159 OK ( 0.67 sec) ZnCl2.inp -9.468954219 OK ( 0.63 sec) ZnF2.inp -8.664635271 OK ( 0.70 sec) ZnH2.inp -2.045940206 OK ( 0.67 sec) ZnMe2.inp -8.387596065 OK ( 0.66 sec) ZrF.inp -5.413869626 OK ( 0.73 sec) ZrF3.inp -13.51472072 OK ( 0.68 sec) ZrO.inp -4.814646247 OK ( 0.67 sec) ZrO2.inp -8.204712147 OK ( 0.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn0-m4 (37 of 403) done in 50.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.17 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.18 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.20 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.50 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.51 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.21 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.25 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.22 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.67 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.76 sec) uo2_nvt.inp -14.81239534 OK ( 0.75 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.85 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.65 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.87 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.84 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.88 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.19 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.20 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.29 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.19 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.34 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.43 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.49 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.24 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.23 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.20 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.27 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.23 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.22 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.28 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.30 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.33 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.35 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.27 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.36 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.19 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 1.81 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.26 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.20 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 1.69 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 3.33 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.67 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.69 sec) UO2-4x4x4-core-forces.inp 5.629037e-12 OK ( 1.02 sec) UO2-4x4x4-core-shell-debug.inp 2.276054e-06 OK ( 1.18 sec) UO2-4x4x4-shell-forces.inp 7.091688e-12 OK ( 1.03 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.05 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.67 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.76 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.70 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.68 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.68 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.72 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-7-1 (38 of 403) done in 67.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 4.28 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 4.60 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 6.50 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 6.96 sec) h2o_gapw_t5.inp 10.73255914 OK ( 3.36 sec) h2o_gapw_t6.inp 15.47954145 OK ( 4.25 sec) h2o_gapw_t7.inp 9.9903399 OK ( 8.47 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 3.58 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 5.58 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 7.62 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 7.33 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 3.60 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 8.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-7 (39 of 403) done in 74.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.27 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.27 sec) H2O-hfx-3.inp -75.9481666 OK ( 1.35 sec) CH-hfx-md.inp -38.26470346 OK ( 2.78 sec) CH-hfx-md-2.inp -38.26470346 OK ( 2.73 sec) H2O_pw.inp -3.790936332 OK ( 2.54 sec) H2O_pw_a.inp -3.859607725 OK ( 2.57 sec) H2O_pw_b.inp -1.922514227 OK ( 2.35 sec) 4H2O-disk.inp -303.0074786 OK ( 2.21 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 2.16 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 4.40 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 1.89 sec) H2-hfx-emd.inp -0.7669356591 OK ( 2.66 sec) H2O-hfx-emd.inp -16.87592804 OK ( 7.30 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 4.50 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 4.71 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.50 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 5.35 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 3.14 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 3.25 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 4.54 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 5.83 sec) H2-full.inp -8.522369091 OK ( 2.32 sec) H2-ADMM-full.inp -8.855712553 OK ( 2.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx (40 of 403) done in 75.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.46 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.54 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.39 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.44 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.46 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.04 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.06 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.07 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 1.88 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.11 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.28 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.22 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.34 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.16 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.26 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 14.18 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 4.31 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.21 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.25 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 5.62 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 5.65 sec) H2O-dens-restart.inp -17.17842705 OK ( 1.03 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.23 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.23 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.27 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 2.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-5 (41 of 403) done in 70.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.35 sec) h2o_check2.inp 5.8e-07 OK ( 3.32 sec) h2o_dip40.inp - OK ( 7.48 sec) h2o_dip41.inp - OK ( 2.77 sec) h2o_dip42.inp - OK ( 3.00 sec) h2o_dip43.inp - OK ( 4.39 sec) ch2o_dip44.inp - OK ( 2.50 sec) ch2o_dip45.inp - OK ( 2.33 sec) ch2o_dip46.inp - OK ( 6.90 sec) ch2o_dip47.inp - OK ( 6.63 sec) h2o_xc_dip40.inp - OK ( 7.00 sec) h2o_xc_dip41.inp - OK ( 3.00 sec) h2o_xc_dip42.inp - OK ( 4.49 sec) h2o_xc_dip43.inp - OK ( 3.13 sec) ch2o_xc_dip44.inp - OK ( 4.31 sec) ch2o_xc_dip45.inp - OK ( 3.98 sec) ch2o_xc_dip46.inp - OK ( 7.90 sec) ch2o_xc_dip47.inp - OK ( 5.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-6 (42 of 403) done in 80.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.84 sec) H+.TI.inp 0.01842623371 OK ( 0.86 sec) He2H-.inp -0.6421958451 OK ( 0.85 sec) H+-bloechl.inp 0.01842328533 OK ( 0.78 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.97 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.85 sec) H2O-bloechl.inp -17.15579834 OK ( 1.64 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.58 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.80 sec) CN.inp 0.751382 OK ( 0.81 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.14 sec) 2H2O_bsse.inp -0.000221 OK ( 1.24 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.99 sec) 3H2O_bsse.inp -1.271011 OK ( 1.88 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.92 sec) OH-H2O-bsse.inp -0.112213 OK ( 3.08 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.03 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.91 sec) H2O-ref-1.inp -17.14023455 OK ( 0.98 sec) H2O-ref-2.inp -17.14023456 OK ( 0.91 sec) H2O-ata.inp -17.14619637 OK ( 0.97 sec) CN-lowdin.inp 1 OK ( 0.78 sec) H-ROKS.inp -0.4743734409 OK ( 0.92 sec) N-ROKS.inp -9.728618982 OK ( 0.96 sec) O2-ROKS.inp -31.8628925 OK ( 1.61 sec) H+solv1.inp -0.1046040392 OK ( 1.48 sec) H2O-solv.inp -14.76967242 OK ( 1.41 sec) H2O-solv2.inp -14.76967242 OK ( 1.24 sec) H2O-xc_none.inp -13.34544294 OK ( 1.37 sec) dynamics.inp -15.53408184 OK ( 0.80 sec) CH3OH.inp - OK ( 0.83 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.13 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.65 sec) dynamics-2.inp -17.19699428 OK ( 1.37 sec) ghost_overlap.inp -17.10554013 OK ( 1.13 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.12 sec) NO2-mulliken.inp 1 OK ( 1.28 sec) NO2-lowdin.inp 1 OK ( 1.23 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.99 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.31 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 9.73 sec) CeO2.inp -64.41562845 OK ( 1.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-3 (43 of 403) done in 60.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 4.52 sec) h2o_f02.inp -17.00582466 OK ( 5.62 sec) h2o_f03.inp -17.00548875 OK ( 5.31 sec) h2o_f04.inp -17.10679698 OK ( 4.72 sec) h2o_f05.inp -17.09136193 OK ( 4.43 sec) h2o_f06.inp -16.55487975 OK ( 5.30 sec) h2o_f07.inp -17.00806156 OK ( 5.44 sec) h2o_f08.inp -17.12526296 OK ( 4.76 sec) h2o_f09.inp -17.21975281 OK ( 5.48 sec) h2o_f10.inp -17.0295482 OK ( 8.88 sec) h2o_f10b.inp -17.08503046 OK ( 5.72 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 6.68 sec) h2o_statefollow.inp -17.23201552 OK ( 9.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force (44 of 403) done in 75.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.83 sec) ch2o-2.inp -5.750873689 OK ( 0.72 sec) ch2o-3.inp -5.754630608 OK ( 0.91 sec) H+.inp 0.2349995295 OK ( 0.85 sec) ch2o-4.inp -5.750873916 OK ( 0.95 sec) ch2o-5.inp -5.754630732 OK ( 1.34 sec) ch2o.inp -5.750873918 OK ( 0.71 sec) ch2o-r.inp -5.750873918 OK ( 0.68 sec) ch2o-p.inp -5.750873918 OK ( 0.73 sec) co.inp -5.049808951 OK ( 0.70 sec) h2o-1.inp -130.5570116 OK ( 1.57 sec) h2o-2.inp -130.5467146 OK ( 1.33 sec) h2o-3.inp -130.5425 OK ( 1.94 sec) h2o-4.inp -130.557012 OK ( 1.50 sec) h2o.inp -130.4137813 OK ( 1.01 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.53 sec) ch2o-ot1.inp -5.758177607 OK ( 0.70 sec) ch2o-ot2.inp -5.753139362 OK ( 0.73 sec) ch2o-ot3.inp -5.742387139 OK ( 0.72 sec) ch2o-ot4.inp -5.714822833 OK ( 0.71 sec) ch2o-ot6.inp -5.757344963 OK ( 0.75 sec) h2o-5.inp -130.5570116 OK ( 1.71 sec) test-lsd.inp -5.758787025 OK ( 1.20 sec) fa_atprop.inp -5.754630732 OK ( 0.76 sec) fa2_atprop.inp -5.750873918 OK ( 0.67 sec) h2o_atprop.inp -130.5560941 OK ( 3.16 sec) h2o_md.inp -130.4351152 OK ( 2.12 sec) h2o_emd.inp -4.065227542 OK ( 2.06 sec) h2o_rtp.inp -4.065528557 OK ( 1.26 sec) c2h2_emd_mix.inp -3.915844418 OK ( 2.22 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.66 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.60 sec) h2o_disp1.inp -130.4137813 OK ( 1.19 sec) h2o_disp2.inp -130.7583561 OK ( 1.13 sec) h2o_disp3.inp -130.7654298 OK ( 2.49 sec) h2o-6.inp -131.2533725 OK ( 3.72 sec) h2o-7.inp -131.2653676 OK ( 3.29 sec) h2o-atprop1.inp -130.7776363 OK ( 2.52 sec) h2o-atprop2.inp -131.6809955 OK ( 2.65 sec) h2o-atprop3.inp -131.3346589 OK ( 2.36 sec) c_kp1.inp -13.76936385 OK ( 1.33 sec) c_kp2.inp -13.76786046 OK ( 1.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-scc (45 of 403) done in 61.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-openpmd H2O-geo-ot-lumo-all-openpmd.inp -17.11058846 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-openpmd (46 of 403) done in 2.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 2.01 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 2.01 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.06 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.06 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.20 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.20 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 1.97 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK ( 1.97 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.06 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK ( 2.06 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.35 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.35 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.92 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK ( 1.92 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 1.98 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 1.98 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.11 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.11 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 2.26 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 2.26 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 3.65 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ( 3.65 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 4.05 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ( 4.05 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 3.60 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK ( 3.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-1 (47 of 403) done in 64.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.84 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.80 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.05 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.00 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.77 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.02 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.97 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.70 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.75 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 1.85 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 1.30 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.36 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 1.96 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.17 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.93 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.85 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.14 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.11 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.72 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.99 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.92 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.64 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.80 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 1.37 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739551 OK ( 1.11 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.44 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739586 OK ( 1.23 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739579 OK ( 1.06 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.81 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.39 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.44 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.46 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.51 sec) cell_sym_monoclinic.inp -129.2863702 OK ( 1.54 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.46 sec) cell_sym_none.inp -129.2863703 OK ( 1.50 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.48 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.32 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.41 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.30 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.26 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.27 sec) cell_sym_triclinic.inp -129.2863704 OK ( 1.44 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.43 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.35 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-opt (48 of 403) done in 57.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 0.85 sec) NO2_lsd.inp -41.80953287 OK ( 1.21 sec) Ar-2.inp -21.04944231 OK ( 0.97 sec) Ar-3.inp -21.04610872 OK ( 0.81 sec) Ar-4.inp -21.0235417 OK ( 1.10 sec) Ar-5.inp -20.99356123 OK ( 0.86 sec) pyridine.inp -57.88808977 OK ( 1.16 sec) Ar-12.inp -20.98454527 OK ( 0.73 sec) Ar-6.inp -63.10192148 OK ( 0.80 sec) Ar-7.inp -63.10192148 OK ( 0.80 sec) Ar-8.inp -63.10192148 OK ( 0.78 sec) Ar-9.inp -63.29915444 OK ( 0.85 sec) Ar-10.inp -63.29916456 OK ( 0.82 sec) Ar-11.inp -63.29916456 OK ( 0.85 sec) Ar-13.inp -21.1988777 OK ( 1.15 sec) K2.inp -0.3765297932 OK ( 1.02 sec) H2.inp -1.06345575 OK ( 0.74 sec) H2O-geoopt.inp -17.15265559 OK ( 1.25 sec) H2O-fixed.inp -17.15247383 OK ( 1.24 sec) h2o_dip_berry.inp 2.916463 OK ( 0.89 sec) h2o_dip_iso.inp 2.8853975 OK ( 0.84 sec) H2-inpp.inp - OK ( 0.80 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 0.78 sec) core_pp_1.inp -17.06757317 OK ( 0.77 sec) core_pp_2.inp -16.52445511 OK ( 0.89 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 0.71 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 0.77 sec) Ar-fine-1.inp -21.10344502 OK ( 0.76 sec) H2O-none.inp -17.64549062 OK ( 0.74 sec) H2O-noheader.inp -17.64549062 OK ( 0.75 sec) h4.t1.inp -2.092710011 OK ( 0.74 sec) h4.t2.inp -1.169085773 OK ( 0.77 sec) h4.t3.inp -2.027288092 OK ( 0.74 sec) h4.t4.inp 2.205453342 OK ( 0.75 sec) h4.t5.inp -2.092710011 OK ( 0.77 sec) h2.t1.inp -1.136675562 OK ( 2.21 sec) h2.t2.inp -1.136675562 OK ( 2.20 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 5.60 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 0.81 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 0.83 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 0.88 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 0.85 sec) Ne_debug.inp -34.3345711 OK ( 1.67 sec) ghost_md.inp - OK ( 1.40 sec) hf.inp -19.51410572 OK ( 0.74 sec) He_PBE.inp -1.143985245 OK ( 0.97 sec) h2q.inp -0.7616221059 OK ( 0.70 sec) moldip_voronoi.inp -41.88176215 OK ( 2.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-1 (49 of 403) done in 51.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.04 sec) water_3_dist_3.inp 0.001256719512 OK ( 1.00 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.66 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.69 sec) water_massive.inp -6.436711303 OK ( 1.24 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 1.03 sec) acn-3.inp - OK ( 0.98 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.70 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.73 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.74 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.74 sec) ethene_colv3.inp 0.004442206606 OK ( 0.94 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.78 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.85 sec) test_pair.inp -0.138093944 OK ( 0.63 sec) test_ub1.inp 3.217393655 OK ( 0.69 sec) test_ub2.inp 2.58076086 OK ( 0.66 sec) mfi.inp 0.4338551681 OK ( 1.02 sec) water_3_dist_inter.inp 0.003135908313 OK ( 1.04 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 1.05 sec) water_3_dist_mix.inp 0.002370362958 OK ( 1.08 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.76 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.70 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.76 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.76 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.96 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.94 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.10 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.10 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.06 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.15 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.19 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 1.00 sec) interface.inp -0.5822429949 OK ( 0.65 sec) interface-2.inp - OK ( 0.65 sec) mfi_geo.inp 0.1229559807 OK ( 0.97 sec) mfi_geo2.inp 0.0119785072 OK ( 1.12 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 1.11 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.38 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.90 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.85 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.91 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.92 sec) argon_opt_cell.inp -0.196139793 OK ( 5.00 sec) argon_opt_cell_ks.inp -0.1951755484 OK ( 4.64 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.08 sec) Si_tersoff.inp -4.927865245 OK ( 1.50 sec) nptf_ortho.inp -1.680093647 OK ( 0.89 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.85 sec) bonded-1.inp 0.00163326996 OK ( 0.68 sec) bonded-2.inp -0.3217066708 OK ( 0.68 sec) ch4legendre.inp 0.0003377303299 OK ( 0.63 sec) bonded-3.inp 0.00168535489 OK ( 0.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-12 (50 of 403) done in 55.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.82 sec) ch2o_t02.inp - OK ( 0.89 sec) ch2o_t03.inp - OK ( 2.03 sec) ch2o_t04.inp - OK ( 1.79 sec) ch2o_t05.inp - OK ( 1.71 sec) ch2o_t06.inp - OK ( 1.61 sec) ch2o_t07.inp - OK ( 1.48 sec) ch2o_t08.inp - OK ( 1.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-gfn1-d (51 of 403) done in 11.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 6.66 sec) h2o_f12.inp -17.23314439 OK ( 4.54 sec) h2o_f13.inp -17.21133582 OK ( 7.44 sec) h2o_f14.inp -17.07269324 OK ( 9.61 sec) h2o_f15.inp -17.18915026 OK ( 3.89 sec) h2o_f16.inp -17.18920549 OK ( 6.00 sec) h2o_f17.inp -17.20475909 OK ( 6.33 sec) h2o_f18.inp -16.70951394 OK ( 5.97 sec) h2o_f19.inp -17.21016953 OK ( 7.86 sec) h2o_f20.inp -17.18911877 OK ( 4.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-force-2 (52 of 403) done in 62.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 1.12 sec) H2_H2O_ec.inp -18.46410863 OK ( 1.58 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 1.54 sec) 2H2O_ecmao.inp -34.08389017 OK ( 3.75 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 2.44 sec) HF_ec_dipole.inp -24.89170604 OK ( 2.51 sec) HF_ec_voronoi.inp -24.89170604 OK ( 2.65 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 2.67 sec) HF_ec_field.inp -24.8908706 OK ( 2.46 sec) H2O_ec_trs4.inp -17.29685308 OK ( 1.12 sec) N2_ec_tc2.inp -19.81476214 OK ( 1.19 sec) H2O_ec_sign.inp -17.29685249 OK ( 1.14 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 1.13 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 1.32 sec) N2_ec.inp -19.90884525 OK ( 1.54 sec) H2O_ec.inp -17.26295379 OK ( 1.52 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 3.52 sec) H2_H2O_KSKGeH_MO_grad.inp 0.020669291 OK ( 3.10 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 0.97 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 1.02 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 2.02 sec) H2_H2O_KSKGeH_MO_an.inp -9061.007694 OK ( 5.75 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 1.40 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 1.27 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 0.82 sec) H2O_KSH_AO_numdiag.inp -24184.9782 OK ( 1.69 sec) N2_ec-hfx.inp -19.81584357 OK ( 1.89 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 3.94 sec) harris.inp - OK ( 1.89 sec) EXT1.inp - OK ( 1.77 sec) EXT2.inp 1.12631842 OK ( 1.97 sec) EXT3.inp - OK ( 3.01 sec) EXT4.inp - OK ( 3.79 sec) EXT5.inp - OK ( 4.83 sec) EXT6.inp - OK ( 5.38 sec) EXTerror.inp - OK ( 3.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec (53 of 403) done in 82.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 2.39 sec) N2_t02.inp -19.92015749 OK ( 3.86 sec) N2_t03.inp -19.81227606 OK ( 3.31 sec) N2_t04.inp -19.91950765 OK ( 2.24 sec) N2_t05.inp -19.92196332 OK ( 3.47 sec) N2_t06.inp -19.81202341 OK ( 4.53 sec) N2_t07.inp -19.97100201 OK ( 2.33 sec) N2_t08.inp -20.08500709 OK ( 1.94 sec) N2_t08b.inp -20.08500712 OK ( 2.15 sec) N2_t09.inp -20.0881886 OK ( 3.18 sec) N2_t10.inp -20.09743648 OK ( 3.87 sec) N2_t11.inp -19.90321548 OK ( 5.49 sec) N2_t12.inp -19.92765986 OK ( 5.16 sec) N2_t13.inp -19.90313781 OK ( 4.79 sec) N2_t14.inp -19.92723221 OK ( 4.90 sec) N2_t15.inp -19.91843271 OK ( 1.38 sec) N2_t16.inp -19.9184327 OK ( 1.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec-force (54 of 403) done in 56.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.78 sec) C2H4.inp -13.40496397 OK ( 1.78 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 2.31 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 2.39 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 2.87 sec) He2_none.inp -5.143079554 OK ( 1.37 sec) He2_none_full_all.inp -5.146353192 OK ( 1.96 sec) He2_none_full_single.inp -5.146353217 OK ( 1.47 sec) He2_none_full_inverse.inp -5.146353218 OK ( 1.45 sec) He2_lumos.inp - OK ( 4.60 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 1.24 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 1.50 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 3.21 sec) H2O-geo-pdos.inp -17.11090886 OK ( 1.78 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 2.75 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 4.55 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 2.95 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 2.69 sec) sic_ddapc_rt.inp -13.49667031 OK ( 1.27 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 2.31 sec) H2-BECKE-MD.inp -1.223433532 OK ( 3.89 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 2.64 sec) sic_energy.inp -16.81972555 OK ( 0.96 sec) C2H4-elf.inp -13.40989428 OK ( 1.05 sec) He_a_xyz.inp -2.798929716 OK ( 0.75 sec) He_a_xz.inp -2.798927851 OK ( 0.73 sec) He_a_yz.inp -2.798927851 OK ( 0.72 sec) He_a_xy.inp -2.798927851 OK ( 0.74 sec) He_a_x.inp -2.798929886 OK ( 0.73 sec) He_a_y.inp -2.798929886 OK ( 0.73 sec) He_a_z.inp -2.798929886 OK ( 0.75 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.73 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot (55 of 403) done in 62.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 4.15 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 6.12 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 3.26 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 3.52 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 3.44 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 3.43 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 6.02 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 4.58 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 3.19 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 2.97 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.61 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 6.84 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 6.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-embed (56 of 403) done in 55.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 24.13 sec) ice.inp -46.30708081 OK ( 5.19 sec) ice2.inp -46.30708081 OK ( 6.78 sec) Ru_geo.inp -7.012725559 OK ( 6.01 sec) ef_stress1.inp - OK ( 4.90 sec) ef_stress2.inp - OK ( 2.00 sec) ef_stress3.inp - OK ( 7.23 sec) ef_stress4.inp - OK ( 2.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-5 (57 of 403) done in 58.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 4.67 sec) CO-PBE0.inp:TDDFPT_excit_ener 8.59403 OK ( 4.67 sec) CH3-PBE-roks.inp:XAS_excit_ener 265.06592 OK ( 4.89 sec) CH3-PBE-roks.inp:TDDFPT_excit_ener 3.09939 OK ( 4.89 sec) CH3-PBE-uks.inp:XAS_excit_ener 265.236146 OK ( 5.51 sec) CH3-PBE-uks.inp:TDDFPT_excit_ener 4.49095 OK ( 5.51 sec) H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 4.14 sec) H2O-PBE0.inp:TDDFPT_excit_ener 8.46209 OK ( 4.14 sec) He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 3.05 sec) He-LDA_RIbas.inp:TDDFPT_excit_ener 25.89828 OK ( 3.05 sec) Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 1.43 sec) Ne-LDA-e_range.inp:TDDFPT_excit_ener 17.53698 OK ( 1.43 sec) SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939974 OK ( 7.41 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_excit_ener 10.07673 OK ( 7.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rixs (58 of 403) done in 62.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 2.52 sec) hcn_ts_r.inp 0.0841824083 OK ( 2.55 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.32 sec) hcn_ts_fix_e.inp -0.0641024035 OK ( 4.30 sec) hcn_ts_fix_x.inp 1.22 OK ( 4.48 sec) hcn_ts_fix_y.inp -0.0003 OK ( 3.83 sec) hcn_ts_fix_z.inp - OK ( 4.63 sec) hcn_md.inp -16.50121472 OK ( 3.27 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.71 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 3.16 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 3.58 sec) H2O_meta_pop.inp -17.15519748 OK ( 3.24 sec) H2O_meta_langevin.inp -17.16840572 OK ( 3.50 sec) Au13ico_mtd.inp -434.3956435 OK ( 4.82 sec) Au12_rmsd_AB_mtd.inp -398.9113007 OK ( 3.71 sec) Au12_rmsd_A_mtd.inp -398.9019606 OK ( 3.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-2-3 (59 of 403) done in 57.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.69 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.68 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.78 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.76 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.83 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.82 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.79 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.87 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.79 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.77 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.80 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.79 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.85 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.82 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.84 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.87 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 1.00 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.05 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.81 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.77 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.84 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.78 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.96 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.73 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.84 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.98 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.43 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.80 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.78 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.78 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.81 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.79 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.79 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.88 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.77 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.74 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.16 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.76 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.75 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.97 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 1.03 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.07 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.21 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 1.01 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-7-2 (60 of 403) done in 51.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 1.10 sec) Be_GAPW_XC.inp -14.0421983 OK ( 0.86 sec) c8_gapw_xc.inp -44.14346557 OK ( 2.72 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 3.93 sec) H2O_allnopaw.inp -17.12295203 OK ( 1.70 sec) h2o_dist.inp -17.1054542 OK ( 1.46 sec) H2O-gapw-xc.inp -17.16011166 OK ( 0.91 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 0.92 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 0.94 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 0.78 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 2.27 sec) H2O_Onopaw.inp -17.10649913 OK ( 2.01 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 1.54 sec) H2S-gapw-gop.inp -11.25677948 OK ( 1.32 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 1.43 sec) H2S-gapw.inp -11.26889654 OK ( 0.91 sec) H2S-gapw-ot.inp -11.03322843 OK ( 0.96 sec) He2-all.inp -5.047349488 OK ( 1.11 sec) He2-all-md.inp -5.053293958 OK ( 2.11 sec) HF_all_voronoi.inp -24.54186567 OK ( 2.67 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 3.52 sec) HF_voronoi.inp -24.76676883 OK ( 4.18 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 1.39 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 1.39 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 1.33 sec) Na_atom.inp -45.82990213 OK ( 0.96 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 1.45 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 2.29 sec) H2O_gpw.inp -17.10712932 OK ( 2.31 sec) Li-ROKS.inp -6.955858204 OK ( 1.15 sec) NO2-ROKS.inp -41.76059266 OK ( 1.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw_xc (61 of 403) done in 53.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 1.09 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.11 sec) H2O-B3LYP-full.inp 519.822873 OK ( 3.12 sec) H2O-B3LYP-full-restart.inp - OK ( 1.00 sec) H2O-projection-mo.inp - OK ( 4.41 sec) H2O-projection-mo-emd.inp - OK ( 5.54 sec) CO-PBE0.inp 519.471902 OK ( 2.30 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 3.46 sec) H2O-32-ot_solver.inp 500.422869 OK ( 4.85 sec) Ne-pbc-truncated.inp 890.773794 OK ( 1.93 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 2.30 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 1.60 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 1.74 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 1.77 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 6.81 sec) CH3-PBE-uks.inp 265.242788 OK ( 5.28 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 1.64 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 1.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-xastdp (62 of 403) done in 51.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SIRIUS/regtest-1 Au.inp -147.2255667 OK ( 9.20 sec) Fe.inp -253.6373519 OK ( 7.46 sec) Fe_dos.inp -253.6373519 OK ( 7.63 sec) He-full-potential.inp -2.835107806 OK ( 9.32 sec) SrVO.inp -156.3767296 OK ( 8.33 sec) LiF.inp -36.65852949 OK ( 3.18 sec) N2.inp -16.57213768 OK ( 6.82 sec) Fe-upf.inp -322.3740784 OK ( 9.09 sec) Au_GTH.inp -33.1573434 OK ( 1.93 sec) Au_GTH_SOC.inp -135.5886382 OK ( 9.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SIRIUS/regtest-1 (63 of 403) done in 72.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 1.03 sec) H2_pao_exp.inp -1.16092089 OK ( 7.15 sec) H2_pao_fock.inp -1.160920879 OK ( 6.69 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.28 sec) H2_pao_gth.inp -1.160920854 OK ( 4.75 sec) H2_pao_equi.inp -1.16092089 OK ( 7.69 sec) H2_pao_MD.inp -1.160856221 OK ( 2.94 sec) H2_pao_exp_checkgrad.inp - OK ( 1.52 sec) H2_pao_fock_checkgrad.inp - OK ( 2.45 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.73 sec) H2_pao_gth_checkgrad.inp - OK ( 4.33 sec) H2_pao_equi_checkgrad.inp - OK ( 1.74 sec) H2_pao_fock_checkforces.inp - OK ( 2.19 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.18 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-1 (64 of 403) done in 49.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-p-efield H2O-field-gopt.inp -17.10019433 OK ( 2.07 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 2.85 sec) H2O-field.inp -16.55393362 OK ( 1.02 sec) H2O-field-lsd.inp -16.54297492 OK ( 1.28 sec) H2O-field-list.inp -17.11009746 OK ( 11.39 sec) H2O-field-file.inp -17.11009746 OK ( 11.34 sec) HF-field.inp -24.70767796 OK ( 2.33 sec) HF-field-gopt.inp -24.70292863 OK ( 5.66 sec) HF-field-debug.inp - OK ( 9.42 sec) HF-dfilter-debug.inp - OK ( 6.68 sec) HF-dfield-gopt.inp -24.70417206 OK ( 4.28 sec) HF-dfield.inp -24.7040434 OK ( 2.54 sec) HF-dfield-debug.inp - OK ( 5.93 sec) HF-loc-field.inp -24.70412191 OK ( 2.54 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 6.18 sec) HF-loc-field-debug.inp - OK ( 6.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-p-efield (65 of 403) done in 81.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 2.42 sec) N2_t02.inp -19.91899995 OK ( 3.59 sec) N2_t03.inp -19.81087922 OK ( 2.01 sec) N2_t04.inp -19.91950765 OK ( 2.27 sec) N2_t05.inp -19.59707262 OK ( 2.09 sec) N2_t06.inp -19.79453105 OK ( 2.24 sec) N2_t07.inp -19.51844525 OK ( 1.60 sec) N2_t08.inp -19.7947746 OK ( 2.07 sec) N2_t09.inp -19.91097456 OK ( 2.64 sec) N2_t10.inp -19.91089402 OK ( 2.27 sec) N2_t11.inp -19.80703852 OK ( 2.69 sec) N2_t12.inp -19.80703802 OK ( 2.48 sec) N2_t13.inp -19.89045434 OK ( 3.84 sec) N2_t14.inp -19.8904688 OK ( 3.14 sec) N2_t15.inp -19.89446265 OK ( 3.37 sec) N2_t16.inp -19.89447305 OK ( 3.60 sec) N2_t17.inp -19.91707339 OK ( 1.35 sec) N2_t18.inp -19.91707344 OK ( 1.35 sec) dipole.inp - OK ( 1.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-force (66 of 403) done in 46.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-gapw a1.inp - OK ( 1.92 sec) a2.inp - OK ( 3.26 sec) a3.inp - OK ( 3.02 sec) a4.inp - OK ( 4.11 sec) a6.inp - OK ( 5.01 sec) a7.inp - OK ( 3.07 sec) b1.inp - OK ( 2.12 sec) b2.inp - OK ( 3.46 sec) b3.inp - OK ( 3.02 sec) b4.inp - OK ( 4.25 sec) b6.inp - OK ( 4.79 sec) b7.inp - OK ( 3.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-gapw (67 of 403) done in 41.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.75 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.84 sec) Hg_cat.inp -17.608732 OK ( 0.77 sec) Hg_dicat.inp 679.8632992 OK ( 0.68 sec) Hg_dicat2.inp 679.8632992 OK ( 0.65 sec) Hg_dicat3.inp 679.8632992 OK ( 0.66 sec) Fe2.inp -841.181107 OK ( 0.75 sec) FeC.inp -545.0581636 OK ( 0.76 sec) FeH_1cat.inp -427.8308881 OK ( 0.81 sec) FeH_7cat.inp -144.3256927 OK ( 0.76 sec) FeH_8cat.inp -46.77363825 OK ( 0.87 sec) FeH_9cat.inp 11798.83944 OK ( 0.71 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.65 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.91 sec) CH3Cl2.inp -675.2459016 OK ( 1.37 sec) c2h5cl.inp -567.9566287 OK ( 5.06 sec) sio2.inp -655.2614716 OK ( 2.89 sec) stp1.inp -1789.847133 OK ( 0.71 sec) stp2.inp -1866.81 OK ( 0.75 sec) stp3.inp -1830.577374 OK ( 0.73 sec) stp4.inp -1855.59206 OK ( 0.73 sec) stp6.inp -1789.847133 OK ( 0.71 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.87 sec) zn_1w_debug.inp -329.2945494 OK ( 7.31 sec) H2O-32.inp -10178.11028 OK ( 2.07 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.83 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.68 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.69 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-2-2 (68 of 403) done in 41.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 4.83 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 4.95 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 5.25 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 3.46 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 2.74 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 1.87 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 3.66 sec) MD-1.inp -8.04251886 OK ( 5.09 sec) H2-geo-ALL.inp -1.155603005 OK ( 6.29 sec) MD-2-ALL.inp -8.053207117 OK ( 8.11 sec) H2-geo-XC.inp -1.152015418 OK ( 6.81 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 1.90 sec) H2O-admm-emd.inp -16.85350733 OK ( 3.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-gapw (69 of 403) done in 58.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.82 sec) si8_broy_stm.inp -30.92831595 OK ( 1.42 sec) si8_broy_wc.inp 1902.19741 OK ( 4.40 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 5.26 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 5.33 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 1.42 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 1.67 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 1.40 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 1.95 sec) si8_broy_std_md.inp -31.06548771 OK ( 2.31 sec) si8_broy_dav_md.inp -31.07283551 OK ( 2.33 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 2.32 sec) si8_broy_ch.inp -30.95911274 OK ( 1.91 sec) mao_1.inp -34.30168602 OK ( 3.90 sec) mao_2.inp -34.30168602 OK ( 3.83 sec) mao_3.inp -34.30168602 OK ( 4.12 sec) mao_4.inp -16.76483187 OK ( 4.31 sec) mao_5.inp -17.15424637 OK ( 1.60 sec) local_energy.inp -34.30165996 OK ( 1.83 sec) local_stress.inp -31.06560243 OK ( 3.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-8 (70 of 403) done in 55.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ed 2H2O_eda.inp - OK ( 2.07 sec) H2O_ed.inp - OK ( 1.44 sec) H2O_hyb.inp - OK ( 1.87 sec) H2O_gapw.inp - OK ( 1.68 sec) H2O_gapw_at.inp - OK ( 1.83 sec) H2O_mgga.inp - OK ( 2.38 sec) H2O_mgga_at.inp - OK ( 2.38 sec) H2O_mgga_gapw.inp - OK ( 2.88 sec) H2O_gapw_all.inp - OK ( 0.99 sec) H2O_gapw_xc.inp - OK ( 1.67 sec) H2O_gapw_xc_at.inp - OK ( 1.60 sec) H2O_at.inp - OK ( 1.42 sec) H2O_at_2.inp - OK ( 1.12 sec) H2O_D3.inp - OK ( 1.88 sec) H2O_cc.inp - OK ( 3.63 sec) si8_pmix.inp - OK ( 11.13 sec) si8_pmix_at.inp - OK ( 2.08 sec) H2O_detail.inp - OK ( 0.92 sec) H2O_canon.inp - OK ( 1.35 sec) H2O_hyb_detail.inp - OK ( 1.86 sec) H2O_ewald.inp - OK ( 1.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ed (71 of 403) done in 47.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-2 Ar_1.inp - OK ( 6.87 sec) Ar_2.inp -1055.791708 OK ( 0.96 sec) Ar_3.inp -1055.305264 OK ( 0.93 sec) Al_1_4.inp -8.279315966 OK ( 5.27 sec) H_sym.inp - OK ( 1.04 sec) cc1.inp -45.6476139 OK ( 5.37 sec) cc2.inp -46.0362557 OK ( 5.78 sec) C_bs.inp -11.26359819 OK ( 1.08 sec) C_band1.inp -45.08915811 OK ( 2.51 sec) C_band2.inp -45.08915811 OK ( 2.37 sec) C_band3.inp -45.08903831 OK ( 3.18 sec) ccn1.inp 12.8455 OK ( 2.30 sec) ccn2.inp 12.8456 OK ( 2.93 sec) ccn3.inp 3.7586 OK ( 1.51 sec) ccn4.inp 3.7586 OK ( 1.94 sec) cc2_lri.inp -55.63725191 OK ( 3.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-2 (72 of 403) done in 47.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.75 sec) wfn_mix_1.inp -16.04727679 OK ( 1.73 sec) wfn_mix_2.inp -17.19408423 OK ( 4.54 sec) wfn_mix_3.inp -17.19408423 OK ( 2.57 sec) wfn_mix_4.inp -17.19408423 OK ( 2.80 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 3.64 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 1.83 sec) wfn_mix_loc-2.inp - OK ( 1.99 sec) wfn_mix_loc-3.inp - OK ( 2.07 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 4.19 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.36 sec) H2O_excit_emd.inp -16.6780673 OK ( 3.11 sec) H2O-delta-01.inp -16.81088193 OK ( 3.40 sec) H2O-delta-02.inp -17.17819891 OK ( 2.11 sec) H2O-delta-03.inp -16.81088186 OK ( 3.53 sec) H2O-delta-04.inp -17.17819855 OK ( 2.13 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-3 (73 of 403) done in 45.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.68 sec) c_32_B6Cu.inp - OK ( 0.62 sec) c_32_BaHg11.inp - OK ( 0.66 sec) c_32_bcc.inp - OK ( 0.64 sec) c_32_bcristobalite.inp - OK ( 0.68 sec) c_32_Ca33Ge.inp - OK ( 0.69 sec) c_32_Ca7Ge.inp - OK ( 0.75 sec) c_32_causterite.inp - OK ( 0.65 sec) c_32_cferrite.inp - OK ( 0.84 sec) c_32_Cr23C6.inp - OK ( 0.78 sec) c_32_Cr3Si.inp - OK ( 0.65 sec) c_32_CsCl.inp - OK ( 0.63 sec) c_32_Cu2Mg.inp - OK ( 0.67 sec) c_32_Cu3Au.inp - OK ( 0.66 sec) c_32_diamond.inp - OK ( 0.65 sec) c_32_F3W3C.inp - OK ( 0.73 sec) c_32_fcc.inp - OK ( 0.69 sec) c_32_ferrite.inp - OK ( 0.65 sec) c_32_fluorite.inp - OK ( 0.71 sec) c_32_Ga4Ni3.inp - OK ( 0.71 sec) c_32_hausterite.inp - OK ( 0.70 sec) c_32_Heusler.inp - OK ( 0.76 sec) c_32_hferrite16.inp - OK ( 0.64 sec) c_32_hferrite54.inp - OK ( 0.67 sec) c_32_La2O3.inp - OK ( 0.63 sec) c_32_NaCl.inp - OK ( 0.68 sec) c_32_NbO.inp - OK ( 0.62 sec) c_32_NiTi2.inp - OK ( 0.68 sec) c_32_Pt3O4.inp - OK ( 0.66 sec) c_32_Sb2Tl7.inp - OK ( 0.67 sec) c_32_Si34.inp - OK ( 0.67 sec) c_32_Si46.inp - OK ( 0.65 sec) c_32_spinel.inp - OK ( 0.70 sec) c_32_UB12.inp - OK ( 0.68 sec) c_3_Te.inp - OK ( 0.60 sec) c_4_PbZrO3.inp - OK ( 0.62 sec) c_5_AgAuTe4.inp - OK ( 0.63 sec) c_5_AlCl3.inp - OK ( 0.63 sec) c_5_AsCu3S4.inp - OK ( 0.64 sec) c_5_aSe.inp - OK ( 0.67 sec) c_5_AsGa.inp - OK ( 0.63 sec) c_5_AsK3S4.inp - OK ( 0.64 sec) c_5_Au5Mn2.inp - OK ( 0.62 sec) c_5_AuTe2.inp - OK ( 0.64 sec) c_5_B2Pd5.inp - OK ( 0.60 sec) c_5_bSe.inp - OK ( 0.61 sec) c_5_CdTe.inp - OK ( 0.61 sec) c_5_CeNiC2.inp - OK ( 0.62 sec) c_5_CuO.inp - OK ( 0.61 sec) c_5_FeCaSi2O6.inp - OK ( 0.63 sec) c_5_GeS2.inp - OK ( 0.64 sec) c_5_HgBr2.inp - OK ( 0.62 sec) c_5_KClO3.inp - OK ( 0.61 sec) c_5_NiTi.inp - OK ( 0.62 sec) c_5_O2.inp - OK ( 0.60 sec) c_5_P84.inp - OK ( 0.67 sec) c_5_PdSn2.inp - OK ( 0.61 sec) c_5_Pu.inp - OK ( 0.61 sec) c_5_ZrO2.inp - OK ( 0.62 sec) c_7_AgZn.inp - OK ( 0.62 sec) c_7_BiI3.inp - OK ( 0.61 sec) c_7_cubane.inp - OK ( 0.63 sec) c_7_FeTiO3.inp - OK ( 0.62 sec) c_7_PdAl.inp - OK ( 0.65 sec) c_8_AlF3.inp - OK ( 0.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-4 (74 of 403) done in 42.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-pseudo C-HF-q4.inp 7.454122764 OK ( 4.52 sec) C-HF-q4-semi.inp 7.453233081 OK ( 3.04 sec) C-rsPBE-q4-semi.inp 7.373875902 OK ( 3.25 sec) C-rsPBE-q4-num.inp 7.373875906 OK ( 1.77 sec) C-rsPBE-q4-num-herm.inp 7.373875929 OK ( 1.39 sec) H-B3LYP-q1.inp 2.542863016 OK ( 4.06 sec) O-B97-q6.inp 30.4819188 OK ( 4.07 sec) O-PBE0-q6.inp 2038.860334 OK ( 2.69 sec) O_KG.inp 0.09385716534 OK ( 0.64 sec) C_nlcc_1.inp -6.84135038 OK ( 0.63 sec) C_nlcc_2.inp -6.886838337 OK ( 0.73 sec) C_nlcc_3.inp 21.52188081 OK ( 2.98 sec) C_nlcc_4.inp 1463.231555 OK ( 8.48 sec) upf1.inp -5.352864658 OK ( 0.76 sec) upf2.inp -5.36388612 OK ( 0.72 sec) ecp1.inp -5.362932802 OK ( 0.62 sec) ecp2.inp -5.362932802 OK ( 0.62 sec) ecp3.inp -14.88276637 OK ( 0.65 sec) C_basis1.inp -37.74772165 OK ( 0.66 sec) C_basis2.inp -37.72883537 OK ( 0.61 sec) C_basis3.inp -13.92378274 OK ( 0.69 sec) C_grb.inp -5.360945665 OK ( 0.76 sec) C_grb2.inp -5.360945665 OK ( 0.74 sec) Li_NLCC.inp 0.5527955347 OK ( 1.25 sec) Au.inp -136.5833227 OK ( 0.64 sec) H-ECPGTH.inp - OK ( 0.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-pseudo (75 of 403) done in 47.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 2.57 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 2.74 sec) G0W0_H2O_PBE_GAPW.inp 16.6989 OK ( 2.69 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 3.38 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 4.24 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 4.30 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 2.74 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 2.68 sec) G0W0_H2O_PBE_periodic.inp 16.5512 OK ( 6.16 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 5.91 sec) G0W0_OH_PBE.inp 11.7935 OK ( 4.07 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 3.85 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 6.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw-cubic (76 of 403) done in 51.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 1.64 sec) N2_t02.inp 327915.2051 OK ( 1.59 sec) N2_t03.inp 327261.4346 OK ( 2.18 sec) N2_t04.inp 327915.2051 OK ( 1.55 sec) N2_t05.inp 276973.1451 OK ( 2.38 sec) N2_t06.inp -5025303.313 OK ( 2.00 sec) N2_t07.inp -5033707.601 OK ( 1.56 sec) N2_t08.inp -5025249.325 OK ( 2.09 sec) N2_t09.inp 687212.874 OK ( 3.12 sec) N2_t10.inp 690331.362 OK ( 3.23 sec) N2_t11.inp -4607465.488 OK ( 2.15 sec) N2_t12.inp -4607641.134 OK ( 2.07 sec) N2_t13.inp -4978537.942 OK ( 2.83 sec) N2_t14.inp -4978538.212 OK ( 3.15 sec) N2_t15.inp -4981203.985 OK ( 3.99 sec) N2_t16.inp -4981203.975 OK ( 4.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-stress (77 of 403) done in 39.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.75 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 6.01 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.89 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 1.00 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.25 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.89 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.93 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.89 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.90 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.85 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.81 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.96 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.91 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.11 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.99 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 1.66 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.90 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.18 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.24 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.53 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.61 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 5.80 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 7.37 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-1 (78 of 403) done in 41.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 1.32 sec) N2_t02.inp 326450.5789 OK ( 1.69 sec) N2_t03.inp 325833.1509 OK ( 2.20 sec) N2_t04.inp 327026.9706 OK ( 1.63 sec) N2_t05.inp -4999182.642 OK ( 3.20 sec) N2_t06.inp -5026118.086 OK ( 3.36 sec) N2_t07.inp -5097065.62 OK ( 1.33 sec) N2_t08.inp -4400202.654 OK ( 1.51 sec) N2_t08b.inp -5042434.3 OK ( 1.99 sec) N2_t09.inp -5062002.164 OK ( 2.99 sec) N2_t10.inp -4395820.902 OK ( 2.58 sec) N2_t11.inp -4992817.68 OK ( 2.86 sec) N2_t12.inp -5693682.745 OK ( 4.70 sec) N2_t13.inp -5686938.952 OK ( 4.49 sec) N2_t14.inp -5692088.322 OK ( 4.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec-stress (79 of 403) done in 40.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.69 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.61 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-excl-R (80 of 403) done in 41.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.61 sec) c_27_CdSb.inp - OK ( 0.62 sec) c_27_Cementite.inp - OK ( 0.63 sec) c_27_CNCl.inp - OK ( 0.62 sec) c_27_Co2Si.inp - OK ( 0.62 sec) c_27_CrB.inp - OK ( 0.61 sec) c_27_Cu3Sb.inp - OK ( 0.62 sec) c_27_CuSbS2.inp - OK ( 0.61 sec) c_27_CuTe.inp - OK ( 0.60 sec) c_27_Fe2C.inp - OK ( 0.61 sec) c_27_FeB.inp - OK ( 0.61 sec) c_27_FeS2.inp - OK ( 0.61 sec) c_27_Ga3Pt5.inp - OK ( 0.61 sec) c_27_GeS.inp - OK ( 0.61 sec) c_27_gPu.inp - OK ( 0.61 sec) c_27_HgCl2.inp - OK ( 0.62 sec) c_27_I2.inp - OK ( 0.62 sec) c_27_KCNS.inp - OK ( 0.62 sec) c_27_MgB2C2.inp - OK ( 0.65 sec) c_27_MgB4.inp - OK ( 0.65 sec) c_27_MnP.inp - OK ( 0.63 sec) c_27_MoPt2.inp - OK ( 0.63 sec) c_27_PbCl2.inp - OK ( 0.62 sec) c_27_PtSn4.inp - OK ( 0.63 sec) c_27_ReSi2.inp - OK ( 0.61 sec) c_27_Sb2O3.inp - OK ( 0.62 sec) c_27_Sb2S3.inp - OK ( 0.63 sec) c_27_sGa.inp - OK ( 0.60 sec) c_27_SnS.inp - OK ( 0.64 sec) c_27_SSi2.inp - OK ( 0.63 sec) c_27_TiO2.inp - OK ( 0.63 sec) c_27_TiS2.inp - OK ( 0.64 sec) c_27_TlF.inp - OK ( 0.64 sec) c_28_aHg.inp - OK ( 0.63 sec) c_28_arsenic.inp - OK ( 0.68 sec) c_28_bPo.inp - OK ( 0.63 sec) c_28_CO.inp - OK ( 0.64 sec) c_28_corundum.inp - OK ( 0.64 sec) c_28_CoU.inp - OK ( 0.63 sec) c_28_CuPt.inp - OK ( 0.65 sec) c_28_Ga4Ni.inp - OK ( 0.65 sec) c_28_NH3.inp - OK ( 0.65 sec) c_28_NiSSb.inp - OK ( 0.69 sec) c_29_Al12W.inp - OK ( 0.67 sec) c_29_aN2.inp - OK ( 0.64 sec) c_29_BC8.inp - OK ( 0.64 sec) c_29_bixbyite.inp - OK ( 0.66 sec) c_29_SC16.inp - OK ( 0.64 sec) c_29_skutterudite.inp - OK ( 0.64 sec) c_2_aPu.inp - OK ( 0.63 sec) c_2_Cf.inp - OK ( 0.61 sec) c_2_P2I4.inp - OK ( 0.63 sec) c_31_aMn.inp - OK ( 0.64 sec) c_31_AsCu3S4.inp - OK ( 0.60 sec) c_31_C3Pu2.inp - OK ( 0.64 sec) c_31_cl16.inp - OK ( 0.62 sec) c_31_Cu5Zn8.inp - OK ( 0.62 sec) c_31_Fe4C.inp - OK ( 0.61 sec) c_31_MgAgAs.inp - OK ( 0.62 sec) c_31_MgSnCu4.inp - OK ( 0.62 sec) c_31_SiF4.inp - OK ( 0.63 sec) c_31_sulvanite.inp - OK ( 0.61 sec) c_31_zincblende.inp - OK ( 0.62 sec) c_32_Ag2O.inp - OK ( 0.61 sec) c_32_aPo.inp - OK ( 0.60 sec) c_32_aReO3.inp - OK ( 0.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-3 (81 of 403) done in 41.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.69 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.67 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.62 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.66 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.64 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.63 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.68 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.65 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-excl-G (82 of 403) done in 41.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.63 sec) c2h4.inp -311.7837339 OK ( 0.66 sec) ch2o.inp -475.5869878 OK ( 0.65 sec) ch4.inp -180.0547149 OK ( 0.65 sec) ch4-restart.inp -180.0547149 OK ( 0.62 sec) h2o.inp -348.5620132 OK ( 0.76 sec) h2o_lsd.inp -348.5620132 OK ( 0.83 sec) h2op.inp -325.3545797 OK ( 0.69 sec) hcn.inp -346.4968612 OK ( 0.65 sec) hf.inp -499.9850666 OK ( 0.79 sec) nh4.inp -256.9896545 OK ( 0.72 sec) st.inp -2068.332961 OK ( 0.94 sec) ch4-ot.inp -180.0547149 OK ( 0.94 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.97 sec) O-ROKS.inp -316.09952 OK ( 0.64 sec) O2-ROKS.inp -641.5694794 OK ( 0.83 sec) NO2-ROKS.inp -746.4119575 OK ( 0.80 sec) c2h4_rm1.inp -306.7650672 OK ( 0.66 sec) h2op_2.inp -329.2584342 OK ( 1.15 sec) h2po4.inp -2630.346133 OK ( 2.35 sec) geom.inp -5484.981154 OK ( 2.86 sec) b2h6_pm6.inp -191.2693215 OK ( 0.73 sec) ch2o_pm6.inp -440.2305129 OK ( 0.72 sec) hcn_pm6.inp -314.5286831 OK ( 0.72 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.78 sec) hcl.inp -277.9825332 OK ( 0.65 sec) brcl.inp -421.7043924 OK ( 0.65 sec) sih_x.inp -96.26092844 OK ( 0.68 sec) sih_y.inp -96.26092844 OK ( 0.65 sec) tio.inp -349.2495412 OK ( 0.66 sec) tio_noheader.inp -349.2495412 OK ( 0.67 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.66 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.66 sec) h2o_gks.inp -312.5023836 OK ( 0.66 sec) h2o_gks_p.inp -312.5025523 OK ( 1.36 sec) h2o_gks_e.inp -312.2850627 OK ( 1.30 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.79 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.78 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.78 sec) dimer_atprop.inp -697.0821151 OK ( 1.26 sec) h2o_vib.inp:Vib_freq 1922.908914 OK ( 2.03 sec) h2o_vib.inp:Vib_frc_const 0.151524 OK ( 2.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest (83 of 403) done in 42.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.29 sec) water_3_ddist.inp 0.01243314906 OK ( 0.93 sec) JAC_distr.inp -123.3535437 OK ( 6.28 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.77 sec) cf_genpot.inp -0.4377479285 OK ( 0.65 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.88 sec) Si_tersoff.inp -4.410687231 OK ( 0.76 sec) Si_tersoff_2.inp -1.687751308 OK ( 1.84 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.77 sec) C_tersoff.inp -97.15456117 OK ( 0.70 sec) SiH_tersoff.inp -3.433439655 OK ( 0.66 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.91 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.90 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.91 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.95 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.97 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.93 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.89 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.98 sec) cubane_15.inp 0.1143720633 OK ( 0.78 sec) cubane_0.inp 0.1143720633 OK ( 0.81 sec) cf_genpot_debug.inp - OK ( 0.70 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.10 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.95 sec) argon_ext.inp 0.01844193736 OK ( 0.83 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.63 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.61 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.62 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.80 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.77 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.80 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.80 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.81 sec) tabpot_total.inp -2.196556655 OK ( 0.89 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.84 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.84 sec) tabpot_res-res.inp 2.364469116 OK ( 0.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-6 (84 of 403) done in 37.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.65 sec) c_17_rutile.inp - OK ( 0.64 sec) c_17_sCrFe.inp - OK ( 0.67 sec) c_17_SeTl.inp - OK ( 0.63 sec) c_17_Si2U3.inp - OK ( 0.62 sec) c_17_SiU3.inp - OK ( 0.62 sec) c_17_TCC.inp - OK ( 0.62 sec) c_17_ThH2.inp - OK ( 0.62 sec) c_17_V4Zn5.inp - OK ( 0.61 sec) c_17_zircon.inp - OK ( 0.63 sec) c_1_AsKSe2.inp - OK ( 0.61 sec) c_1_FeS2.inp - OK ( 0.60 sec) c_21_bainite.inp - OK ( 0.62 sec) c_21_bquartz.inp - OK ( 0.61 sec) c_21_CrSi2.inp - OK ( 0.60 sec) c_21_Mg2Ni.inp - OK ( 0.62 sec) c_22_Al5C3N.inp - OK ( 0.61 sec) c_22_bgraphite.inp - OK ( 0.62 sec) c_22_BN.inp - OK ( 0.63 sec) c_22_moissanite4.inp - OK ( 0.61 sec) c_22_moissanite6.inp - OK ( 0.64 sec) c_22_wurzite.inp - OK ( 0.62 sec) c_23_calcite.inp - OK ( 0.64 sec) c_23_Fe2P.inp - OK ( 0.62 sec) c_23_KAgCN2.inp - OK ( 0.64 sec) c_24_aLa.inp - OK ( 0.62 sec) c_24_AlB4Mg.inp - OK ( 0.62 sec) c_24_AlCCr2.inp - OK ( 0.65 sec) c_24_AlN3Ti4.inp - OK ( 0.68 sec) c_24_AsTi.inp - OK ( 0.63 sec) c_24_BNk.inp - OK ( 0.64 sec) c_24_CaCu5.inp - OK ( 0.64 sec) c_24_CaIn2.inp - OK ( 0.66 sec) c_24_CMo.inp - OK ( 0.65 sec) c_24_CoSn.inp - OK ( 0.63 sec) c_24_Ctb.inp - OK ( 0.63 sec) c_24_Cu2Te.inp - OK ( 0.62 sec) c_24_CuS.inp - OK ( 0.62 sec) c_24_graphite.inp - OK ( 0.63 sec) c_24_hcpA3.inp - OK ( 0.62 sec) c_24_idealo.inp - OK ( 0.63 sec) c_24_InNi2.inp - OK ( 0.63 sec) c_24_lavesC14.inp - OK ( 0.63 sec) c_24_lavesC36.inp - OK ( 0.64 sec) c_24_Li3N.inp - OK ( 0.64 sec) c_24_LiBC.inp - OK ( 0.63 sec) c_24_londsalite.inp - OK ( 0.63 sec) c_24_MoS2.inp - OK ( 0.64 sec) c_24_Na3As.inp - OK ( 0.63 sec) c_24_Ni3Sn.inp - OK ( 0.63 sec) c_24_NiAs.inp - OK ( 0.61 sec) c_24_sHex.inp - OK ( 0.63 sec) c_24_tridymite.inp - OK ( 0.63 sec) c_24_W2B5.inp - OK ( 0.64 sec) c_25_AgAuSe.inp - OK ( 0.63 sec) c_25_AlPS4.inp - OK ( 0.61 sec) c_25_BaS3.inp - OK ( 0.60 sec) c_27_aIrV.inp - OK ( 0.59 sec) c_27_aNp.inp - OK ( 0.61 sec) c_27_aS.inp - OK ( 0.62 sec) c_27_aU.inp - OK ( 0.61 sec) c_27_bP.inp - OK ( 0.61 sec) c_27_C3Cr7.inp - OK ( 0.66 sec) c_27_CaCl2.inp - OK ( 0.61 sec) c_27_CaTiO3.inp - OK ( 0.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-2 (85 of 403) done in 40.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.63 sec) c2h4.inp -311.7837339 OK ( 0.64 sec) ch2o.inp -475.5869878 OK ( 0.65 sec) ch4.inp -180.0547149 OK ( 0.62 sec) ch4-restart.inp -180.0547149 OK ( 0.62 sec) h2o.inp -348.5620132 OK ( 0.73 sec) h2o_lsd.inp -348.5620132 OK ( 0.81 sec) h2op.inp -325.3545797 OK ( 0.65 sec) hcn.inp -346.4968612 OK ( 0.62 sec) hf.inp -499.9850666 OK ( 0.72 sec) nh4.inp -256.9896545 OK ( 0.66 sec) st.inp -2068.332961 OK ( 0.90 sec) ch4-ot.inp -180.0547149 OK ( 0.89 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.89 sec) O-ROKS.inp -316.09952 OK ( 0.63 sec) O2-ROKS.inp -641.5694794 OK ( 0.83 sec) NO2-ROKS.inp -746.4119576 OK ( 0.78 sec) hf_z.inp -499.2811363 OK ( 0.80 sec) h2o_meta.inp -12.75886154 OK ( 2.31 sec) H2O-PDDG.inp -327.8774772 OK ( 0.64 sec) b2h6_pm6.inp -191.2693215 OK ( 0.74 sec) ch2o_pm6.inp -440.2305129 OK ( 0.73 sec) hcn_pm6.inp -314.5286831 OK ( 0.75 sec) md.inp -233.396761 OK ( 1.43 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.87 sec) hcl.inp -279.2212295 OK ( 2.72 sec) hcl_ot.inp -279.2245648 OK ( 10.59 sec) hcl_z.inp -279.2140302 OK ( 2.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-2-1 (86 of 403) done in 39.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kg H2_MD.inp -3.154885234 OK ( 4.65 sec) H2_MD-2.inp -3.15488696 OK ( 3.09 sec) H2_MD-3.inp -2.128219412 OK ( 2.77 sec) H2-libxc.inp -3.045353064 OK ( 0.86 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.52 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.89 sec) geo-phase-1.inp -2.229629661 OK ( 5.50 sec) geo-phase-2.inp - OK ( 0.65 sec) H2_KG-1.inp -3.085715087 OK ( 0.89 sec) H2_KG-2.inp -3.226998411 OK ( 1.63 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 1.01 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 1.05 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.99 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.98 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.97 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.26 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.18 sec) H2-none.inp -3.359679851 OK ( 1.25 sec) H2_H2O-vdW.inp -18.14900339 OK ( 1.08 sec) H2_H2O-lri.inp 0.000114579707 OK ( 2.53 sec) H2_H2O-kglri.inp -18.31574301 OK ( 2.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kg (87 of 403) done in 37.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.62 sec) c_8_Fe2P.inp - OK ( 0.61 sec) c_8_gSe.inp - OK ( 0.64 sec) c_8_Ni3S2.inp - OK ( 0.61 sec) c_9_LiNbO3.inp - OK ( 0.62 sec) c_9_moissanite.inp - OK ( 0.63 sec) c_9_NiS.inp - OK ( 0.60 sec) c_s24_CrCl3.inp - OK ( 0.64 sec) G_C1.inp - OK ( 0.62 sec) G_C2h.inp - OK ( 0.64 sec) G_C2.inp - OK ( 0.64 sec) G_C2v.inp - OK ( 0.63 sec) G_C3h.inp - OK ( 0.62 sec) G_C3.inp - OK ( 0.65 sec) G_C3v.inp - OK ( 0.63 sec) G_C4h.inp - OK ( 0.61 sec) G_C4.inp - OK ( 0.61 sec) G_C4v.inp - OK ( 0.63 sec) G_C5h.inp - OK ( 0.62 sec) G_C5.inp - OK ( 0.61 sec) G_C5v.inp - OK ( 0.62 sec) G_C6h.inp - OK ( 0.63 sec) G_C6.inp - OK ( 0.62 sec) G_C6v.inp - OK ( 0.64 sec) G_C7h.inp - OK ( 0.65 sec) G_C7.inp - OK ( 0.66 sec) G_C7v.inp - OK ( 0.63 sec) G_C8h.inp - OK ( 0.63 sec) G_C8.inp - OK ( 0.63 sec) G_C8v.inp - OK ( 0.62 sec) G_Ci.inp - OK ( 0.62 sec) G_Cinfv.inp - OK ( 0.61 sec) G_Cs.inp - OK ( 0.61 sec) G_D2d.inp - OK ( 0.61 sec) G_D2h.inp - OK ( 0.62 sec) G_D2.inp - OK ( 0.60 sec) G_D3d.inp - OK ( 0.61 sec) G_D3h.inp - OK ( 0.63 sec) G_D3.inp - OK ( 0.60 sec) G_D4d.inp - OK ( 0.58 sec) G_D4h.inp - OK ( 0.60 sec) G_D4.inp - OK ( 0.60 sec) G_D5d.inp - OK ( 0.61 sec) G_D5h.inp - OK ( 0.63 sec) G_D5.inp - OK ( 0.62 sec) G_D6d.inp - OK ( 0.60 sec) G_D6h.inp - OK ( 0.62 sec) G_D6.inp - OK ( 0.63 sec) G_D7d.inp - OK ( 0.59 sec) G_D7h.inp - OK ( 0.63 sec) G_D7.inp - OK ( 0.66 sec) G_D8d.inp - OK ( 0.65 sec) G_D8h.inp - OK ( 0.64 sec) G_D8.inp - OK ( 0.65 sec) G_Dinfh.inp - OK ( 0.64 sec) G_Ih.inp - OK ( 0.64 sec) G_I.inp - OK ( 0.64 sec) G_Kh.inp - OK ( 0.66 sec) G_Oh.inp - OK ( 0.63 sec) G_O.inp - OK ( 0.60 sec) G_S4.inp - OK ( 0.59 sec) G_S6.inp - OK ( 0.64 sec) G_S8.inp - OK ( 0.61 sec) G_Td.inp - OK ( 0.62 sec) G_Th.inp - OK ( 0.66 sec) G_T.inp - OK ( 0.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-5 (88 of 403) done in 41.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 11.14 sec) h2o_dip02.inp 0.1490383186 OK ( 3.26 sec) h2o_dip03.inp 0.1490383203 OK ( 1.63 sec) h2o_dip04.inp 0.1278917241 OK ( 1.68 sec) h2o_dip05.inp 0.08046314084 OK ( 4.09 sec) h2o_dip06a.inp 0.09406754787 OK ( 3.23 sec) h2o_dip06.inp 0.1132629666 OK ( 5.25 sec) h2o_dip07.inp 0.1712863223 OK ( 3.51 sec) h2o_dip08.inp 0.150416155 OK ( 1.95 sec) h2o_dip09.inp 0.1010812667 OK ( 4.11 sec) h2o_dip10.inp 0.1506442669 OK ( 2.58 sec) h2o_dip11.inp 0.08046596943 OK ( 4.09 sec) h2o_dip11b.inp 0.1046783639 OK ( 3.49 sec) h2o_dip12.inp 0.379667325 OK ( 4.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-4 (89 of 403) done in 54.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.30 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.28 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.40 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.07 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 1.08 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.05 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.06 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.02 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.04 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 1.18 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 1.30 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790066 OK ( 1.03 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 4.52 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 4.92 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 6.18 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 6.20 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 3.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-diag (90 of 403) done in 39.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 3.32 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 5.67 sec) LiH_gpw_none.inp -5.383857047 OK ( 5.90 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 4.70 sec) diamond_admmp.inp -8.24488391 OK ( 3.96 sec) diamond_admms.inp -79.73800488 OK ( 4.61 sec) diamond_admmq.inp -50181.3878 OK ( 4.44 sec) H_debug.inp - OK ( 8.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri-admm-2 (91 of 403) done in 40.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/LIBTEST test_01.inp - OK ( 2.59 sec) test_02.inp - OK ( 1.02 sec) test_pw.inp - OK ( 0.73 sec) test_pw_02.inp - OK ( 0.63 sec) test_pw_03.inp - OK ( 0.59 sec) test_pw_04.inp - OK ( 5.76 sec) test_pw_05.inp - OK ( 0.65 sec) test_cp_fm_gemm_01.inp - OK ( 0.69 sec) test_cp_fm_gemm_02.inp - OK ( 0.72 sec) eig.inp - OK ( 0.65 sec) dbcsr_mm_blas.inp - OK ( 0.64 sec) dbcsr_multistack.inp - OK ( 0.67 sec) dbcsr_types.inp - OK ( 0.66 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.72 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.70 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.70 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.71 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.69 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.64 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.66 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.63 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.65 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.63 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.64 sec) dbcsr_io_1.inp - OK ( 0.61 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.65 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.71 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.71 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.68 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.71 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.70 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.62 sec) dbm_order_N.inp 1910924.895 OK ( 0.98 sec) test_eri_mme_accuracy.inp - OK ( 1.22 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.24 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.25 sec) test_eri_mme_performance.inp - OK ( 1.38 sec) test_minimax.inp - OK ( 0.93 sec) test_shg_integrals_01.inp - OK ( 1.21 sec) test_shg_integrals_02.inp - OK ( 0.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/LIBTEST (92 of 403) done in 38.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.33 sec) H2O-rks-otcg.inp 0.008104246218 OK ( 1.66 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.37 sec) H2O-uks-otcg.inp 0.007082567451 OK ( 2.08 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.43 sec) H2O-rks-otcg-mulliken.inp 0.04016161497 OK ( 3.46 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.47 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 5.49 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 1.02 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.82 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.05 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 1.43 sec) H2O-rks-u_ramping.inp 0.04016322997 OK ( 3.02 sec) H2O-uks-u_ramping.inp 0.04016727343 OK ( 4.89 sec) H2O-rks-u_ramping_reset.inp 0.04016218152 OK ( 3.70 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 5.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-plus_u (93 of 403) done in 40.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 3.13 sec) h2o_f02.inp -17.10271326 OK ( 2.65 sec) h2o_f03.inp -17.00411158 OK ( 7.23 sec) h2o_f04.inp -17.04707452 OK ( 2.59 sec) h2o_f05.inp -17.24250916 OK ( 3.30 sec) h2o_f06.inp -17.24250916 OK ( 4.32 sec) h2o_f07.inp -17.23463664 OK ( 4.13 sec) h2o_f08a.inp -17.23033099 OK ( 6.03 sec) h2o_f08b.inp -17.23207214 OK ( 5.58 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 2.20 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 6.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force (94 of 403) done in 47.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 2.69 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 2.17 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 1.42 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.35 sec) H2O-ls-rtp.inp -17.08907733 OK ( 2.06 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.91 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 1.21 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.49 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 1.25 sec) emd-KG.inp -18.11820187 OK ( 1.54 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.54 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.40 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 4.31 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 17.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ls-rtp (95 of 403) done in 41.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.80 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.80 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.77 sec) H2_curvy-1.inp -27.80868729 OK ( 1.12 sec) H2_curvy-2.inp -27.80868729 OK ( 1.76 sec) H2_curvy-3.inp -27.80868729 OK ( 1.15 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 1.28 sec) H2O-ewindow-01.inp -17.17845907 OK ( 1.79 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.36 sec) H2O-dipole.inp 0.4862112 OK ( 1.82 sec) H2O-restart-write.inp -51.49612315 OK ( 1.76 sec) H2O-restart-read.inp -51.49612342 OK ( 1.14 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.35 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.00 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.82 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.83 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.91 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 1.10 sec) C_TRS4.inp -5.308684055 OK ( 2.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-3 (96 of 403) done in 26.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.28 sec) H2O-print.inp -17.13993294 OK ( 1.94 sec) H2O-OT-1.inp -17.13993289 OK ( 1.31 sec) H2O-OT-2.inp -17.13993271 OK ( 1.15 sec) H2O-OT-3.inp -17.14010566 OK ( 1.79 sec) H2O-OT-4.inp -17.13983665 OK ( 0.98 sec) H2O-OT-5.inp -17.1402812 OK ( 0.79 sec) H2-1.inp -0.956353661 OK ( 1.30 sec) H2-2.inp -0.9315904261 OK ( 1.10 sec) H2-3.inp -0.9576445989 OK ( 1.30 sec) Ar-14.inp -20.95260104 OK ( 0.74 sec) Ar-15.inp -20.94915329 OK ( 0.81 sec) Ar-16.inp -20.95260104 OK ( 0.73 sec) Ar-17.inp -20.9491533 OK ( 1.18 sec) Ar-18.inp -20.95260104 OK ( 0.75 sec) Ar-19.inp -20.9491533 OK ( 0.81 sec) Ar-20.inp -20.95260104 OK ( 0.70 sec) Ar-21.inp -20.9491533 OK ( 0.83 sec) H2O-7.inp -16.61131961 OK ( 0.74 sec) H2O-8.inp -16.81101121 OK ( 2.51 sec) H2O-9.inp -16.81101158 OK ( 1.63 sec) H2O-10.inp -16.81101158 OK ( 0.79 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.66 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.28 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.47 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.46 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.06 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 1.05 sec) H2O-bs_input.inp -17.13993294 OK ( 0.99 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.66 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.72 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.30 sec) H2O-magnetic.inp - OK ( 0.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-1 (97 of 403) done in 39.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.06 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.98 sec) nh3-meta-ref.inp - OK ( 0.77 sec) nh3-meta-ref2.inp - OK ( 0.69 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.89 sec) ethene_colv0.inp 0.006463893109 OK ( 0.92 sec) ethene_colv1.inp 0.006465626681 OK ( 0.91 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.93 sec) ethene_colv2.inp 0.01767438685 OK ( 0.93 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.88 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.96 sec) H2O-restraint.inp 0.00160734238 OK ( 0.68 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.72 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.71 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.74 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.70 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.67 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.74 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.73 sec) loop.inp -1.109752142 OK ( 0.81 sec) pentadiene.inp 0.03471293069 OK ( 0.74 sec) cyhex.inp 0.03344674451 OK ( 0.76 sec) cycbut.inp 0.1466999556 OK ( 0.80 sec) H2O-1.inp -0.0001707547128 OK ( 0.69 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.70 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.69 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.75 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.68 sec) h2o2_amber.inp 0.03791021745 OK ( 0.69 sec) gly_amber.inp -0.007347946905 OK ( 0.66 sec) mol_amber.inp -0.00785339124 OK ( 0.66 sec) acn_respa.inp -0.1612282397 OK ( 1.07 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.72 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.82 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.73 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.73 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.72 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.92 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.89 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.70 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.68 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.87 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.90 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.98 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.87 sec) H2O-meta-combine.inp 0.001031178118 OK ( 0.67 sec) lewis.inp -25.42349944 OK ( 0.75 sec) test_combine.inp 0.0009719808228 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-4 (98 of 403) done in 38.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.62 sec) c_10_Al3Ni2.inp - OK ( 0.62 sec) c_10_aSm.inp - OK ( 0.62 sec) c_10_BaPtSb.inp - OK ( 0.62 sec) c_10_bB.inp - OK ( 0.83 sec) c_10_Bi2Te3.inp - OK ( 0.65 sec) c_10_bO2.inp - OK ( 0.63 sec) c_10_CaC6.inp - OK ( 0.63 sec) c_10_caswellsiverite.inp - OK ( 0.63 sec) c_10_Fe7W6.inp - OK ( 0.64 sec) c_10_H3Ho.inp - OK ( 0.65 sec) c_10_hgraphite.inp - OK ( 0.64 sec) c_10_LiNbO3.inp - OK ( 0.66 sec) c_10_Mo2B5.inp - OK ( 0.66 sec) c_10_omega.inp - OK ( 0.63 sec) c_10_WC.inp - OK ( 0.64 sec) c_12_Al2CdS4.inp - OK ( 0.62 sec) c_12_BPO4.inp - OK ( 0.63 sec) c_13_MoNi4.inp - OK ( 0.67 sec) c_13_PdS.inp - OK ( 0.69 sec) c_13_Te4Ti5.inp - OK ( 0.66 sec) c_14_cristaobalite.inp - OK ( 0.63 sec) c_14_keatite.inp - OK ( 0.70 sec) c_14_ST12.inp - OK ( 0.70 sec) c_15_BaS3.inp - OK ( 0.68 sec) c_15_chalcopyrite.inp - OK ( 0.67 sec) c_15_PZT.inp - OK ( 0.68 sec) c_15_stannite.inp - OK ( 0.62 sec) c_17_Al2Cu.inp - OK ( 0.64 sec) c_17_Al3Ti.inp - OK ( 0.67 sec) c_17_Al3Zr.inp - OK ( 0.63 sec) c_17_Al4Ba.inp - OK ( 0.63 sec) c_17_anatase.inp - OK ( 0.64 sec) c_17_aPa.inp - OK ( 0.61 sec) c_17_AsCuSiZr.inp - OK ( 0.63 sec) c_17_AuCu.inp - OK ( 0.66 sec) c_17_B50.inp - OK ( 0.75 sec) c_17_bBeO.inp - OK ( 0.66 sec) c_17_BCT5Si.inp - OK ( 0.68 sec) c_17_bNp.inp - OK ( 0.64 sec) c_17_bSn.inp - OK ( 0.65 sec) c_17_bU.inp - OK ( 0.65 sec) c_17_Cu2Sb.inp - OK ( 0.64 sec) c_17_CuTi3.inp - OK ( 0.62 sec) c_17_Ga2Hf.inp - OK ( 0.63 sec) c_17_gCuTi.inp - OK ( 0.61 sec) c_17_HoCoGa5.inp - OK ( 0.62 sec) c_17_In2S3.inp - OK ( 0.67 sec) c_17_In.inp - OK ( 0.60 sec) c_17_Ir3Si.inp - OK ( 0.62 sec) c_17_Mn12Th.inp - OK ( 0.61 sec) c_17_Mn3O4.inp - OK ( 0.60 sec) c_17_MoB.inp - OK ( 0.62 sec) c_17_MoSi2.inp - OK ( 0.60 sec) c_17_N2.inp - OK ( 0.61 sec) c_17_NbNi8.inp - OK ( 0.63 sec) c_17_NbP.inp - OK ( 0.62 sec) c_17_PbO.inp - OK ( 0.63 sec) c_17_PPr4.inp - OK ( 0.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sym-1 (99 of 403) done in 38.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.95 sec) mol.inp -71.38319575 OK ( 5.59 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.74 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.73 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.67 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.65 sec) water_3_fdbg.inp -348.9415046 OK ( 1.57 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.39 sec) water_3_full.inp -12.81907199 OK ( 1.07 sec) water_3_full_num.inp -12.81907197 OK ( 1.05 sec) water_3_NOwalls.inp -12.79070273 OK ( 2.69 sec) water_3_walls.inp -12.77641355 OK ( 2.71 sec) water_3_walls_q.inp -12.78669775 OK ( 2.70 sec) zwitt.inp -33.63388758 OK ( 2.73 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 2.93 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 3.00 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 3.04 sec) mol_sph_cut.inp -70.70969683 OK ( 2.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/SE/regtest (100 of 403) done in 37.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.65 sec) ch4-gapw-2.inp 333.015 OK ( 1.08 sec) ch4-gapw-3.inp 333.051 OK ( 1.66 sec) ch4-gapw-4.inp 333.493 OK ( 1.58 sec) ch4-gapw-5.inp 290.901 OK ( 1.22 sec) no-gapw-1.inp 1586.44 OK ( 3.14 sec) no-gapw-2.inp 13170.6 OK ( 1.42 sec) no-gapw-3.inp 13191.1 OK ( 1.76 sec) no-gapw-4.inp 333.318 OK ( 2.74 sec) no-gapw-5.inp 16350.2 OK ( 1.29 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.63 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.66 sec) no-gapw-1-distributed.inp 1634.62 OK ( 2.94 sec) no-gapw-1-replicated.inp 1586.56 OK ( 3.06 sec) w2_qmmm-1.inp 229.358 OK ( 1.66 sec) w2_qmmm-2.inp 230.058 OK ( 1.47 sec) w2_qmmm-3.inp 230.14 OK ( 1.20 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.98 sec) no-gapw-gpw-1.inp 1618.59 OK ( 1.08 sec) h2-gapw-1.inp 23.6339 OK ( 0.82 sec) ch3m-gapw-1.inp 424.976 OK ( 1.33 sec) ch3p-gapw-1.inp 692.084 OK ( 1.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-6 (101 of 403) done in 36.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.22 sec) ch2o_geo.inp -7.846529425 OK ( 0.74 sec) ch2o_lsd.inp -7.196501824 OK ( 1.67 sec) ch2o_smear.inp -7.196501824 OK ( 1.52 sec) tmol.inp -41.90845661 OK ( 0.84 sec) h2.inp -1.034582236 OK ( 1.89 sec) h2_kab.inp -0.9981670761 OK ( 1.86 sec) h2o-md.inp -185.1438571 OK ( 3.54 sec) h2o_str.inp -5.765246732 OK ( 1.96 sec) h2o_strsym.inp - OK ( 1.62 sec) h2o-atprop.inp -185.162622 OK ( 3.15 sec) h2o-atprop0.inp -187.4549931 OK ( 0.97 sec) si_geo.inp -14.51194887 OK ( 1.17 sec) si_kp.inp -14.73191526 OK ( 6.62 sec) h2o_dimer.inp -11.54506384 OK ( 1.38 sec) ghost.inp -1.034582219 OK ( 0.90 sec) tcif.inp -27.71649843 OK ( 0.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-1 (102 of 403) done in 31.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 2.88 sec) H2O_md_periodic.inp -17.15231032 OK ( 5.99 sec) H2O_dh_admm.inp -17.3969899 OK ( 4.06 sec) H2O_dh_meta.inp -17.17027964 OK ( 3.76 sec) H2O_dh_stress.inp 247150.9758 OK ( 4.58 sec) CH3_md_admm.inp -7.3584429 OK ( 4.62 sec) CH3_md_periodic.inp -6.826364742 OK ( 5.62 sec) H2O_added_mos.inp - OK ( 4.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-cubic-scaling-2 (103 of 403) done in 36.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.95 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.70 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.29 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.12 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.32 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.56 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.30 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.60 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.79 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.76 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.70 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.27 sec) multipole_ch_dip_qu.dbg_st.inp 3.6256e-08 OK ( 0.99 sec) multipole_ch_qu.dbg_st.inp 5.1372e-08 OK ( 1.04 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.69 sec) multipole_dip_qu.dbg_st.inp 3.2585e-08 OK ( 1.07 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 1.31 sec) multipole_quadrupole.dbg_st.inp 5.7907e-08 OK ( 1.39 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.08 sec) water_charge_array.inp -0.0003964367484 OK ( 1.05 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.98 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.04 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.20 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.24 sec) argon_atprop.inp -0.2112299639 OK ( 1.06 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.19 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.72 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-4 (104 of 403) done in 35.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.4044 OK ( 4.53 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.1174 OK ( 5.71 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.1041 OK ( 4.49 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.6799 OK ( 3.65 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.7555 OK ( 4.36 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7767 OK ( 4.88 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 13.9024 OK ( 4.02 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.5399 OK ( 4.02 sec) G0W0_IH_SOC.inp 17.2425 OK ( 2.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw-kpoints (105 of 403) done in 38.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp 0.490948 OK ( 3.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-static (106 of 403) done in 3.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 4.21 sec) H2O_grad_gpw.inp -16.99004937 OK ( 4.30 sec) H2O_grad_gpw_chol_off.inp -16.98058417 OK ( 4.04 sec) H2O_grad_gpw_single_group.inp -16.99004937 OK ( 4.36 sec) HF_dipole.inp -24.66045466 OK ( 2.75 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 2.60 sec) H2_MP2_debug.inp -1.146241032 OK ( 8.78 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 3.68 sec) H2O_grad_blksize.inp -16.99004937 OK ( 4.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-grad-1 (107 of 403) done in 39.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.049 OK ( 2.95 sec) O2-UKS-NMR-2.inp 681.487 OK ( 3.10 sec) O2-UKS-NMR-3.inp 681.337 OK ( 2.92 sec) O2-UKS-NMR-4.inp 714.209 OK ( 1.48 sec) O2-UKS-NMR-5.inp 681.472 OK ( 3.23 sec) O2-UKS-NMR-6.inp 681.439 OK ( 2.87 sec) O2-UKS-NMR-7.inp 681.084 OK ( 3.31 sec) O2-UKS-NMR-8.inp 681.487 OK ( 3.31 sec) O2-UKS-NMR-9.inp 681.319 OK ( 3.06 sec) O2-UKS-NMR-10.inp 681.242 OK ( 3.09 sec) O2-UKS-NMR-11.inp 681.487 OK ( 3.24 sec) O2-UKS-NMR-12.inp 683.736 OK ( 3.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-uks-1 (108 of 403) done in 35.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 1.87 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 1.64 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 3.33 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.53 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 1.25 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 3.24 sec) diamond_br89_libxc.inp -11.06581271 OK ( 2.41 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 2.21 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949408 OK ( 2.29 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942418 OK ( 2.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-libxc (109 of 403) done in 21.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-rse-1 h2o_01.inp 0.874827 OK ( 1.50 sec) h2o_02.inp 26.4366 OK ( 2.80 sec) h2o_03.inp 0.489483 OK ( 1.42 sec) h2o_04.inp 27.1818 OK ( 2.71 sec) h2o_05.inp 0.656555 OK ( 3.47 sec) h2o_06.inp 27.1838 OK ( 4.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-rse-1 (110 of 403) done in 16.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.30 sec) h2o_polar.inp 16.63476914 OK ( 4.31 sec) h2o_pdip.inp 0.9610185618 OK ( 2.94 sec) h2o_periodic.inp 13.97414407 OK ( 4.40 sec) h2o_gga.inp 16.51424715 OK ( 7.25 sec) h2o_gapw.inp 17.06084534 OK ( 3.84 sec) h2o_gapw_xc.inp 17.06560589 OK ( 5.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-1 (111 of 403) done in 32.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 1.96 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 2.19 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.344 OK ( 2.19 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 3.47 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.678 OK ( 3.47 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.177 OK ( 2.47 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.177 OK ( 2.22 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.306 OK ( 2.22 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.134 OK ( 2.22 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 2.09 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.315 OK ( 7.74 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.78 OK ( 7.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-scalable-gw (112 of 403) done in 39.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 1.72 sec) H2O-trunc-auto.inp -75.99943505 OK ( 1.75 sec) H2O-coul-0.inp -76.02314791 OK ( 1.46 sec) H2O-trunc-auto-md.inp -75.23859767 OK ( 2.79 sec) CH3-trunc-auto.inp -39.13005531 OK ( 2.20 sec) CH3-trunc-1.inp -39.3611631 OK ( 2.21 sec) CH3-trunc-auto-md.inp -38.72643018 OK ( 4.02 sec) CH3-coul-0.inp -39.3991023 OK ( 2.08 sec) h2o-respa.inp -76.02310919 OK ( 7.09 sec) h2o-respa_restart.inp -76.02267217 OK ( 4.88 sec) H2O-id-auto.inp -88.00800459 OK ( 1.48 sec) graphene_periodic_XY.inp -77.25992466 OK ( 1.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-periodic (113 of 403) done in 33.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 3.75 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 4.73 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 2.97 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 3.17 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 2.19 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.76 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.76 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 1.47 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 2.56 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 2.86 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 3.31 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 1.93 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 0.97 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 1.77 sec) water_xTB.inp 0.125917 OK ( 3.92 sec) water_xTBi_NTO.inp 0.125917 OK ( 4.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-stda (114 of 403) done in 41.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 0.85 sec) H2O-gapw-all.inp -75.88129901 OK ( 0.99 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 0.80 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 0.80 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 0.76 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 1.11 sec) H2S-gapw.inp -11.26886318 OK ( 0.82 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 0.84 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 1.23 sec) H-gapw-all.inp -0.4930318067 OK ( 0.81 sec) He2-all.inp -5.004295225 OK ( 1.06 sec) He2-all-md.inp -5.0291507 OK ( 1.81 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 0.90 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 0.98 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 0.77 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 0.82 sec) Be_GAPW.inp -14.78558414 OK ( 0.83 sec) Na_atom.inp -154.8056356 OK ( 1.87 sec) h2o_dist.inp -17.10541211 OK ( 1.22 sec) H2S-gapw-gop.inp -11.25667349 OK ( 1.17 sec) H2S-gapw-ot.inp -11.0331865 OK ( 0.87 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 1.28 sec) xrd.inp - OK ( 1.12 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 3.20 sec) HF_voronoi.inp -24.76685071 OK ( 3.26 sec) HF_all_voronoi.inp -99.8189293 OK ( 1.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw (115 of 403) done in 32.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-5 JAC.inp -123.3535437 OK ( 6.09 sec) JAC_us.inp -123.3028415 OK ( 5.74 sec) JAC_gen.inp -125.3316819 OK ( 5.49 sec) arginine.inp 0.1094507244 OK ( 0.75 sec) arginine0.inp 0.1152673853 OK ( 0.75 sec) arginine_crossC.inp 0.1152673853 OK ( 0.72 sec) water_reord.inp 0.001837009433 OK ( 0.99 sec) phenobenz.inp 0.2187388483 OK ( 0.76 sec) liquid.inp -85.77479499 OK ( 1.27 sec) wat125.inp -2.014827862 OK ( 0.84 sec) wat125_Tanneal.inp 125.766658 OK ( 0.84 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.89 sec) argon_GENPOT.inp -0.2112299542 OK ( 1.07 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.67 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.65 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.79 sec) H2OFe-5_75.inp -4.640857361 OK ( 1.06 sec) acn-2.inp - OK ( 0.95 sec) H2OFe-5_75-2.inp - OK ( 0.86 sec) I3.inp 13.03987398 OK ( 0.76 sec) water_tip4p.inp -0.01113905294 OK ( 1.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-5 (116 of 403) done in 33.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 3.74 sec) diamond_gpw_stress.inp -10.23639763 OK ( 5.52 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 5.85 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 4.82 sec) LiH_gapw_stress.inp -22016.86804 OK ( 4.08 sec) He_debug.inp - OK ( 7.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri-2 (117 of 403) done in 31.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.74 sec) N3-2.inp -29.65939373 OK ( 1.57 sec) N3-3.inp -29.49122674 OK ( 1.52 sec) N3-4.inp -29.2153556 OK ( 1.59 sec) N3-5.inp -29.50709985 OK ( 2.08 sec) N3-6.inp -29.4719005 OK ( 1.51 sec) N3-7.inp -29.35328159 OK ( 1.99 sec) N3-8.inp -27.52917559 OK ( 1.39 sec) N3-9.inp -29.51855293 OK ( 1.16 sec) N3-10.inp -29.76885497 OK ( 0.99 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.85 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 0.97 sec) H-1.inp -0.4874805213 OK ( 0.82 sec) H-2.inp -0.4874758872 OK ( 0.72 sec) H2O-1.inp -15.4223921 OK ( 0.76 sec) H2O.inp -17.16150636 OK ( 1.16 sec) H2O-dist-1.inp -34.28553811 OK ( 0.82 sec) H2O-dist-2.inp -34.28553811 OK ( 0.84 sec) H2O-dist-3.inp -34.28553811 OK ( 0.87 sec) H2O-dist-4.inp -34.28553811 OK ( 0.81 sec) H2O-dist-8.inp -33.4701239 OK ( 0.78 sec) H2_trip.inp -0.7174062327 OK ( 1.08 sec) C-sic-1.inp -5.301453041 OK ( 1.50 sec) C-sic-2.inp -5.327605754 OK ( 1.28 sec) C_ot.inp -5.337464545 OK ( 0.89 sec) C_fermi.inp -5.341092846 OK ( 0.84 sec) Al_fermi.inp -8.172968387 OK ( 1.24 sec) H2O-plan-2.inp - OK ( 1.30 sec) H2O-plan-3.inp - OK ( 3.16 sec) H2O-broy.inp -15.92280593 OK ( 0.82 sec) H2O-dist-17.inp -33.4701239 OK ( 0.72 sec) CH4-1.inp -7.945068706 OK ( 3.63 sec) CH4-2.inp -7.945068706 OK ( 2.75 sec) CH4-3.inp -7.945068706 OK ( 2.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-2 (118 of 403) done in 45.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.62 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.63 sec) 1He_PBE0.inp -2.894541926 OK ( 0.62 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.64 sec) 3He_PBE.inp -1.898978065 OK ( 0.62 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.60 sec) 3He_PBE0.inp -1.898189559 OK ( 0.63 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.60 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.62 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.64 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.62 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.62 sec) 1H2_PBE.inp -1.158884432 OK ( 4.79 sec) 3H2_PBE.inp -0.7952706724 OK ( 7.54 sec) 1H2_PBEsol.inp -1.140600615 OK ( 4.79 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 8.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-xc (119 of 403) done in 32.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.63 sec) O2.inp -23.35034419 OK ( 1.89 sec) H2O-3.inp -23.37414918 OK ( 5.04 sec) N3-rp_colvar.inp -270.2156344 OK ( 4.24 sec) Periclase.inp -44.9984819 OK ( 2.13 sec) Periclase_2.inp -42.82308221 OK ( 4.82 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.43 sec) LM-KSDO.inp -5270.281693 OK ( 3.09 sec) LM-KSDO-D.inp -5270.377102 OK ( 3.84 sec) SiO2.inp -2190.754856 OK ( 4.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-2 (120 of 403) done in 32.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 1.88 sec) almo-no-deloc.inp -137.5573048 OK ( 1.75 sec) s-almo-no-deloc.inp -376.1008303 OK ( 1.91 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 1.95 sec) FH-chain.inp -98.10832 OK ( 2.34 sec) ion-pair.inp -115.0062797 OK ( 13.57 sec) LiF.inp -127.5393195 OK ( 3.37 sec) zero-electron-frag.inp -98.72860526 OK ( 3.25 sec) matrix-iterate.inp -127.3791245 OK ( 3.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-2 (121 of 403) done in 33.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 2.29 sec) argon06.inp -85.18920857 OK ( 1.47 sec) argon07.inp -85.02497818 OK ( 2.34 sec) argon08.inp -85.02306261 OK ( 2.38 sec) argon09.inp -85.02787776 OK ( 1.85 sec) argon10.inp -85.0278647 OK ( 1.84 sec) argon11.inp -84.67837137 OK ( 2.62 sec) argon12.inp -84.67843112 OK ( 2.87 sec) argon13.inp -84.81673426 OK ( 1.97 sec) argon14.inp -84.69943318 OK ( 1.38 sec) argon-beef.inp -42.46387625 OK ( 3.56 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.75 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.22 sec) dftd3bj_t3.inp -0.001124240038 OK ( 2.56 sec) dftd3bj_t4.inp -84.29833903 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-3 (122 of 403) done in 31.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 4.58 sec) helium-pbe-4A.inp -5.080595414 OK ( 4.67 sec) helium-pbe-5A.inp -5.082976664 OK ( 3.41 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 5.33 sec) furane-pbe-4A.inp -80.83277823 OK ( 13.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pod (123 of 403) done in 31.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.77 sec) H2OandI-dangchang.inp -2.649722647 OK ( 5.17 sec) deca_cg.inp -0.7108721183 OK ( 0.77 sec) deca_sc.inp -0.2527794713 OK ( 0.85 sec) ethanol_cg.inp -0.09237742877 OK ( 0.67 sec) ethanol_sc.inp -0.09237742877 OK ( 0.67 sec) nacl_cg.inp -160.3038542 OK ( 1.30 sec) nacl_sc.inp -160.3038542 OK ( 1.68 sec) quartz_cg.inp 11.09106256 OK ( 8.35 sec) quartz_sc.inp 11.09106257 OK ( 6.74 sec) flibe.inp -1.175120404 OK ( 0.72 sec) fli_small1.inp 1.310083444 OK ( 0.63 sec) fli_small2.inp -0.280532103 OK ( 0.67 sec) fli_small3.inp -0.2042610216 OK ( 0.66 sec) KCl.inp -24.17934865 OK ( 1.77 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.63 sec) H2O-dimer-ref.inp - OK ( 0.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-pol (124 of 403) done in 32.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp 0.54888 OK ( 1.95 sec) H2O_GAPW_2.inp 0.590943 OK ( 4.36 sec) H2O_GAPW_3.inp 0.609312 OK ( 4.27 sec) H2O_GAPW_4.inp 0.619451 OK ( 3.27 sec) H2O_GAPW_5.inp 0.548873 OK ( 2.36 sec) H2O_GAPW_6.inp 0.609352 OK ( 2.59 sec) H2O_GAPW_XC_1.inp 0.619451 OK ( 5.53 sec) H2O_GAPW_XC_2.inp 0.812642 OK ( 6.21 sec) H2O_GAPW_XC_3.inp 0.845166 OK ( 2.95 sec) H2O_GAPW_XC_4.inp 0.845146 OK ( 2.51 sec) H2O_GAPW_1_triplet.inp 0.509622 OK ( 3.40 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 1.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-gapw (125 of 403) done in 41.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.74 sec) He_1.inp -1.399307797 OK ( 0.64 sec) He_2.inp -1.336212351 OK ( 0.63 sec) He_3.inp -1.416270865 OK ( 0.61 sec) He_5.inp -1.408879881 OK ( 0.61 sec) F_1.inp -24.17195477 OK ( 0.64 sec) F_2.inp -24.17195477 OK ( 0.62 sec) F_3.inp -24.17195477 OK ( 0.64 sec) F_4.inp -23.51779082 OK ( 0.64 sec) F_5.inp -23.43762368 OK ( 0.65 sec) U.inp -25598.25332 OK ( 2.12 sec) Ru.inp -15.95180662 OK ( 1.38 sec) Ru_basis.inp -15.95180662 OK ( 0.65 sec) Ru_conf.inp -15.98977747 OK ( 2.08 sec) atom_1.inp -0.4625068826 OK ( 0.66 sec) atom_2.inp -0.3568591391 OK ( 0.61 sec) atom_3.inp -0.4625068826 OK ( 0.70 sec) atom_4.inp -0.1465317301 OK ( 0.66 sec) atom_5.inp -0.4625068826 OK ( 0.64 sec) atom_c1.inp -0.460470116 OK ( 0.60 sec) atom_c2.inp -0.3486336494 OK ( 0.61 sec) atom_c3.inp -0.460470116 OK ( 0.64 sec) atom_c4.inp -0.03818239205 OK ( 0.66 sec) atom_c5.inp -0.460470116 OK ( 0.61 sec) slater_0.inp -2.847630187 OK ( 0.61 sec) slater_1.inp -526.292494 OK ( 0.63 sec) slater_2.inp -24.24303605 OK ( 0.72 sec) slater_3.inp -2.838751324 OK ( 0.62 sec) slater_4.inp 8.063992741 OK ( 0.61 sec) slater_5.inp 109583.1142 OK ( 0.60 sec) slater_6.inp 3762956.062 OK ( 0.63 sec) slater_7.inp -2.86165513 OK ( 0.93 sec) slater_8.inp -0.1875976021 OK ( 0.63 sec) slater_9.inp -525.7615444 OK ( 0.66 sec) slater_10.inp -2.84105821 OK ( 0.61 sec) Hg.inp -19601.62477 OK ( 1.56 sec) C.inp -37.7998718 OK ( 0.69 sec) C_ADMM.inp -37.7587218 OK ( 0.68 sec) C_tpss.inp -37.80143887 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-2 (126 of 403) done in 29.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 1.31 sec) si8_kerker.inp -31.15224295 OK ( 1.33 sec) si8_pulay.inp -31.16058546 OK ( 1.31 sec) si8_broy.inp -31.14863008 OK ( 1.27 sec) si8_pulay_md.inp -31.16216175 OK ( 3.12 sec) si8_pulay_skip.inp -31.16145405 OK ( 1.82 sec) si8_pulay_reduce.inp -31.16058546 OK ( 1.30 sec) si8_pulay_restore.inp -31.16058546 OK ( 1.28 sec) si8_pulay_inverse.inp -31.16058546 OK ( 1.29 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 1.26 sec) si8_pulay_off.inp -31.16058546 OK ( 1.37 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 1.30 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 1.35 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.57 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 1.54 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 1.76 sec) si7c_broy_gapw.inp -32.75458171 OK ( 1.88 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 2.18 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.93 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 2.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-5 (127 of 403) done in 31.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.84 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.76 sec) w512_pint_nose.inp 9.578071153 OK ( 1.58 sec) w512_pint_gle.inp -3.5646497 OK ( 1.59 sec) w512_pint_pile.inp 3.107998057 OK ( 2.02 sec) w512_pint_piglet.inp 218.9911465 OK ( 3.48 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.39 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 2.70 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 3.01 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.86 sec) he32_density.inp -2.141557593e-05 OK ( 2.12 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.77 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.73 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.78 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.80 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Pimd/regtest-2 (128 of 403) done in 26.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 3.12 sec) O2_dyn_mme.inp 0.505855755 OK ( 5.02 sec) CH_dyn_screen.inp -5.700357833 OK ( 4.24 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 4.27 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 3.84 sec) H2O_MD_mme.inp -17.05680758 OK ( 5.18 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 3.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-grad-2 (129 of 403) done in 29.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 2.69 sec) H2O-hfx-identity.inp -76.00818469 OK ( 2.38 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 4.75 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 4.77 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 1.17 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 1.32 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 2.78 sec) CH3-ADMM.inp -7.400248402 OK ( 4.32 sec) CH3-hfx-converged.inp -7.213172101 OK ( 7.66 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 10.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-ri (130 of 403) done in 42.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 27.56 sec) tyrosine_NVT.inp -481.7160599 OK ( 6.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/SE/regtest-force-mixing (131 of 403) done in 33.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 0.89 sec) CO_xastpxfh.inp -92.34078808 OK ( 1.30 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 1.63 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 1.78 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 1.93 sec) H2O_gpw.inp -17.10774258 OK ( 1.98 sec) Ne-BP.inp -128.0434604 OK ( 1.21 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 1.92 sec) H2O_Onopaw.inp -17.10774258 OK ( 1.83 sec) H2O_allnopaw.inp -16.14000417 OK ( 3.72 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 0.80 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.24 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.30 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 1.28 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 1.72 sec) Fe.inp -1169.322616 OK ( 0.89 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 1.40 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 1.51 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 2.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-4 (132 of 403) done in 30.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 10.90 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 8.70 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 5.01 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 6.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-2-1 (133 of 403) done in 31.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 4.63 sec) h2o_f19.inp -16.67209151 OK ( 5.10 sec) h2o_f20.inp -16.67215318 OK ( 5.07 sec) h2o_f21.inp -17.01262005 OK ( 6.98 sec) h2o_f22.inp -17.13162782 OK ( 9.08 sec) h2o_f23.inp -17.19069235 OK ( 6.45 sec) h2o_f24.inp -17.19751729 OK ( 6.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force-3 (134 of 403) done in 44.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634215 OK ( 5.92 sec) CH3-PBE0.inp -7.400420565 OK ( 4.95 sec) CH3-PBE0_TC.inp -7.382765001 OK ( 5.50 sec) CH4-HSE06.inp -8.078144622 OK ( 3.93 sec) CH4-HSE06_2.inp -8.078144622 OK ( 3.73 sec) CH4-HSE06_TC_2.inp -8.078144622 OK ( 5.96 sec) CH4-rsLDA.inp -8.481375108 OK ( 4.78 sec) CH4-PBE0.inp -8.079211085 OK ( 3.20 sec) CH4-PBE0_TC.inp -8.065569581 OK ( 5.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-wfn-fitting (135 of 403) done in 43.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.30 sec) N2_t02.inp -19.83386918 OK ( 3.27 sec) N2_t03.inp -19.8444975 OK ( 2.53 sec) N2_t04.inp -19.82880679 OK ( 4.12 sec) N2_t05.inp -19.83505269 OK ( 4.92 sec) N2_t06.inp -19.82621027 OK ( 4.60 sec) N2_t07.inp -19.82950951 OK ( 3.48 sec) N2_t08.inp -19.82952305 OK ( 3.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdft-hfx (136 of 403) done in 28.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 2.65 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 2.80 sec) RI_RPA_CH3.inp -7.415612316 OK ( 3.03 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 2.82 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 1.74 sec) RI_RPA_H2O_minimax.inp -17.14569112 OK ( 2.82 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 2.95 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 4.22 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 1.92 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 2.71 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 2.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa (137 of 403) done in 30.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-5 2H2O_equivar_ML.inp -34.47074014 OK ( 4.52 sec) 2H2O_equivar_ML_checkforces.inp - OK ( 7.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-5 (138 of 403) done in 11.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 1.26 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.30 sec) dftd3_t6.inp -84.2986351 OK ( 1.93 sec) dftd3_t7.inp -84.2986245 OK ( 1.95 sec) dftd3_t8.inp -0.00115782786 OK ( 2.57 sec) dftd3_t9.inp -0.001157726418 OK ( 1.40 sec) dftd3_t10.inp -0.001172963258 OK ( 1.40 sec) dftd3_t11.inp -84.29864001 OK ( 1.92 sec) dftd3_t12.inp -0.001172963258 OK ( 1.29 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.87 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.86 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.83 sec) dftd3_t16.inp -242.3607727 OK ( 1.32 sec) argon-vdW-DF1.inp -85.04054535 OK ( 1.03 sec) argon-vdW-DF2.inp -85.20254545 OK ( 1.05 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.07 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 1.02 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.32 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.36 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 1.05 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 2.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-2 (139 of 403) done in 29.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 4.41 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 4.51 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 3.63 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.85 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.48 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.85 sec) H2_GP_pot_checkforces.inp - OK ( 2.24 sec) H2_GP_overlap_checkforces.inp - OK ( 3.66 sec) H2_GP_r12_checkforces.inp - OK ( 2.26 sec) H2_LAZY_checkforces.inp - OK ( 2.18 sec) H2_NN_r12_checkforces.inp - OK ( 2.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-4 (140 of 403) done in 28.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.68 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.79 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.74 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.77 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.71 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.73 sec) al2o3.inp -281.4947998 OK ( 1.08 sec) al2o3-res.inp -281.5185543 OK ( 1.59 sec) nh3_4x6.inp -0.6090690347 OK ( 0.78 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.77 sec) nh3_dist.inp -0.6090687766 OK ( 0.78 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.77 sec) cu_eam_0.inp 0.165412608 OK ( 0.71 sec) cu_eam_1.inp -4.097149918 OK ( 0.73 sec) cu_eam_2.inp -4.096778366 OK ( 0.72 sec) cu_eam_3.inp -0.08911861109 OK ( 0.90 sec) NaCl.inp -75.42718738 OK ( 0.83 sec) NaCl-H2O.inp -8.480018753 OK ( 0.77 sec) water_2_TS.inp -0.000702308 OK ( 1.76 sec) water_2_TS_CG.inp -0.0034700359 OK ( 2.90 sec) argon.inp -0.0001787063 OK ( 0.65 sec) 2d_pot.inp -0.3565460964 OK ( 0.63 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.75 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.78 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.67 sec) agpt.inp -2.920773279 OK ( 0.90 sec) flibe_nopol.inp 0.01126002809 OK ( 0.64 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.59 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.62 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.63 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-3 (141 of 403) done in 26.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/MC/regtest MC_QS.inp -51.34794469 OK ( 1.15 sec) MC_QS_restart.inp -51.34909 OK ( 1.26 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.28 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.16 sec) GEMC_swap_box1.inp 0.558722 OK ( 3.28 sec) canonical.inp 0.55333815 OK ( 0.73 sec) canonical_bias.inp 0.38566238 OK ( 0.96 sec) virial.inp -723.498 OK ( 1.01 sec) hmc.inp -2.49775342 OK ( 6.88 sec) MC_QS_cluster.inp -123.5071437 OK ( 9.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/MC/regtest (142 of 403) done in 29.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.65 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.46 sec) H2O-NMR-2.inp 60.5387 OK ( 1.85 sec) H2O-NMR-3.inp 60.4205 OK ( 1.70 sec) H2O-NMR-4.inp 75.1661 OK ( 1.38 sec) H2O-NMR-5.inp 60.5387 OK ( 1.87 sec) H2O-NMR-6.inp 60.5387 OK ( 1.76 sec) H2O-NMR-7.inp 60.5916 OK ( 1.66 sec) H2O-NMR-8.inp 60.5387 OK ( 1.82 sec) H2O-NMR-9.inp 60.4205 OK ( 1.66 sec) H2O-NMR-10.inp 60.5916 OK ( 1.71 sec) H2O-NMR-11.inp 60.5387 OK ( 1.89 sec) H2O-NMR-12.inp 60.6583 OK ( 1.80 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.79 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 4.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-1 (143 of 403) done in 28.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 2.26 sec) c_2.inp -45.68042106 OK ( 4.46 sec) c_3.inp -45.66762356 OK ( 2.74 sec) c_4.inp -45.66762356 OK ( 2.72 sec) c_5.inp -46.02680479 OK ( 1.93 sec) c_6.inp -45.65758014 OK ( 1.88 sec) c_gapw.inp -302.0626071 OK ( 3.37 sec) c_gapwxc.inp -45.66746891 OK ( 2.95 sec) cn_1.inp -49.27303753 OK ( 3.42 sec) c_dos.inp -45.65703654 OK ( 3.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-1 (144 of 403) done in 28.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.96 sec) h2o-gapw-1.inp 458.213 OK ( 1.64 sec) ch4-gapw-1.inp 332.896 OK ( 1.71 sec) o2-gapw-uks-1.inp 754.575 OK ( 3.62 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.00 sec) c2h2_list-1.inp 287.95 OK ( 1.86 sec) no_list-1.inp 587.006 OK ( 3.09 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 2.57 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 3.68 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.99 sec) w2_3-selected-states-2.inp 1698.09 OK ( 1.21 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.65 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 3.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-4 (145 of 403) done in 28.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 1.61 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 2.00 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 1.70 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 1.72 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 4.26 sec) evGW_OH_PBE.inp -16.41492052 OK ( 2.17 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 1.45 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 4.56 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.47 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 2.23 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 1.43 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 1.78 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 1.66 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 1.23 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 1.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw (146 of 403) done in 30.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004976 OK ( 4.41 sec) H2O_grad_sd.inp -16.99004943 OK ( 4.48 sec) H2O_grad_pr.inp -16.99004916 OK ( 4.79 sec) H2O_grad_richardson.inp -16.99005087 OK ( 4.77 sec) H2O_grad_cg_enforce.inp -16.99004976 OK ( 4.47 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 4.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-grad-solvers (147 of 403) done in 27.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.93 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.92 sec) water_3_dist.inp -0.000146090953 OK ( 0.95 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.70 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.99 sec) ethene.inp 0.003001931812 OK ( 0.79 sec) butane.inp 0.04659131174 OK ( 1.08 sec) deca_ala.inp -1.036150905 OK ( 0.78 sec) deca_ala2.inp -1.036144564 OK ( 0.76 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.87 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.80 sec) deca_ala3.inp -1.036150905 OK ( 0.75 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.73 sec) deca_ala4.inp -1.041881139 OK ( 0.75 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.71 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.72 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.66 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.68 sec) deca_ala5.inp -0.9626461164 OK ( 0.73 sec) h2po4.inp -7.93833783 OK ( 1.13 sec) multi_psf.inp -3.795124601 OK ( 1.93 sec) multi_frag.inp -4.17322869 OK ( 3.44 sec) multi_frag_check.inp -4.17322869 OK ( 1.70 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.78 sec) water_intern.inp 0.003267090217 OK ( 0.71 sec) argon_msst.inp 400.6214697 OK ( 0.75 sec) argon_msst_damped.inp 393.9878894 OK ( 0.70 sec) h2.inp 0.0031286159 OK ( 0.72 sec) h2_parse.inp 0.0031286159 OK ( 0.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-2 (148 of 403) done in 27.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010478 OK ( 2.77 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010476 OK ( 2.70 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119160003 OK ( 1.92 sec) Cubic_RPA_CH3.inp -7.414900977 OK ( 2.70 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010478 OK ( 2.40 sec) RPA_kpoints_H2O.inp -17.38388287 OK ( 2.06 sec) RPA_kpoints_H2O_batched.inp -17.38388287 OK ( 3.68 sec) Cubic_RPA_H2O_admm.inp -17.14706573 OK ( 3.39 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775708 OK ( 3.30 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986495 OK ( 2.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-cubic-scaling (149 of 403) done in 27.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 5.38 sec) Ar_mixed_planar.inp -21.07446762 OK ( 4.90 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.50 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.69 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 8.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-1-3 (150 of 403) done in 25.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.75 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.82 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.85 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.69 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.72 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.71 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.67 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.71 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.76 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.71 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.82 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.72 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.70 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.81 sec) water_IPBV.inp -7.744266187 OK ( 1.20 sec) water_IPBV_flex.inp -6.428099995 OK ( 1.16 sec) sod.inp 11.94215043 OK ( 0.78 sec) sod2.inp 11.94215043 OK ( 0.83 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.11 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.03 sec) nacl_wat.inp -9.110296224 OK ( 1.63 sec) H2O-ST_debug.inp 1.978113e-06 OK ( 1.95 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.84 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.89 sec) H2O_cs_intra_debug.inp:M054 1.06319554e-17 OK ( 1.96 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 1.96 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-2 (151 of 403) done in 26.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-2 h2o_lri.inp 22.2165654 OK ( 5.30 sec) h2o_pade_fd.inp 16.83333632 OK ( 6.98 sec) h2o_hfx.inp 10.69901972 OK ( 3.38 sec) h2o_hfx_admm.inp 15.32510905 OK ( 5.54 sec) h2o_admm_gapw.inp 10.85719649 OK ( 4.98 sec) h2o_admm_x.inp 10.87904453 OK ( 4.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-2 (152 of 403) done in 30.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 2.38 sec) h2_gpw_nostore.inp:M092 4.08481738 OK ( 2.38 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 2.10 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 2.10 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 2.27 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 2.27 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.32 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK ( 2.32 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.14 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 2.14 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.27 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-2 (153 of 403) done in 26.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 2.16 sec) h2o-2.inp -75.93978939 OK ( 2.39 sec) h2o-3.inp -75.94409356 OK ( 6.03 sec) h2o-4.inp -75.95928404 OK ( 6.62 sec) h2o-5.inp -75.51398967 OK ( 5.91 sec) Hg_rel.inp -19596.66536 OK ( 8.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rel (154 of 403) done in 32.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 3.92 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 2.51 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 3.78 sec) LiH_gpw_none.inp -6.189964615 OK ( 2.63 sec) diamond_admmp.inp -9.597066989 OK ( 4.72 sec) diamond_admmq.inp -10.06148326 OK ( 4.13 sec) diamond_admms.inp -79.26273916 OK ( 4.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri-admm (155 of 403) done in 26.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474359 OK ( 4.38 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 7.19 sec) Ne-hfx-pbc-metric-rho.inp -636.7201344 OK ( 3.60 sec) Ne-hfx-pbc-metric-mo.inp -635.5117521 OK ( 6.14 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 3.27 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 6.69 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 2.73 sec) He_debug.inp - OK ( 2.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-ri-2 (156 of 403) done in 36.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.92 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.95 sec) H2O-field.inp - OK ( 3.04 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.99 sec) HF-field.inp -5.701622778 OK ( 1.31 sec) HF-field-gopt.inp -5.655931832 OK ( 1.86 sec) HF-field-debug.inp - OK ( 4.01 sec) HF-dfilter-debug.inp - OK ( 2.73 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.27 sec) HF-dfield.inp -5.660522424 OK ( 0.95 sec) HF-dfield-debug.inp - OK ( 2.36 sec) HF-loc-field.inp -5.652863033 OK ( 0.78 sec) HF-loc-field-gopt.inp -5.657915028 OK ( 1.32 sec) HF-loc-field-debug.inp - OK ( 1.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-2 (157 of 403) done in 25.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 10.36 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 11.15 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 5.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-2-2 (158 of 403) done in 27.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 5.17 sec) CH3_block_mp2.inp -7.284101371 OK ( 2.80 sec) H2O_block_lr.inp -16.85061087 OK ( 2.80 sec) H2O_block_rpa.inp -17.14569122 OK ( 3.78 sec) H2O_block_mp2_grad.inp -16.99004937 OK ( 5.78 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 4.99 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 3.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-block (159 of 403) done in 28.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 3.39 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 3.50 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 3.04 sec) O2-HF-uks.inp 524.866496 OK ( 2.07 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 3.70 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 1.71 sec) Ne-pbc-truncated.inp 919.922795 OK ( 2.23 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 3.62 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 4.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw2x (160 of 403) done in 27.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.79 sec) CO_xastphh.inp -100.2517107 OK ( 0.99 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.16 sec) CO_xastpfh.inp -79.09997117 OK ( 1.32 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 5.89 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 2.12 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 2.18 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 1.94 sec) c8_broy_gapw_all.inp -303.719427 OK ( 0.97 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 1.96 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.76 sec) CO_xastpflex.inp -104.7756481 OK ( 3.01 sec) CO_xastpflex_c0.3l0.7.inp -96.35040634 OK ( 1.05 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-1 (161 of 403) done in 26.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 3.29 sec) H2O_md_periodic.inp -17.07281953 OK ( 5.33 sec) H2O_dh_admm.inp -17.37416131 OK ( 4.56 sec) H2O_dh_meta.inp -17.09839088 OK ( 4.28 sec) H2O_dh_stress.inp -106026.7793 OK ( 4.82 sec) CH3_md.inp -7.305999531 OK ( 5.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-laplace-mp2-cubic-2 (162 of 403) done in 28.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 5.00 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 7.32 sec) almo-md-no-aspc.inp -136.4734843 OK ( 3.09 sec) xalmo-scf-md.inp -136.7055993 OK ( 5.02 sec) almo-md.inp -136.6225825 OK ( 3.11 sec) almo-md-wannier.inp -136.473479 OK ( 2.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-md (163 of 403) done in 25.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 4.63 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 4.81 sec) CH3-BP-NONE.inp -7.397722021 OK ( 4.62 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 3.33 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 3.53 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 4.60 sec) H2O-admm-emd.inp -16.8569938 OK ( 3.89 sec) H2-admm-rtp.inp -0.7637960793 OK ( 3.87 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 2.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-1 (164 of 403) done in 35.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-nequip water-sp.inp -17.19544091 OK ( 7.08 sec) water-bulk-dp.inp 37803.69609 OK ( 7.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-nequip (165 of 403) done in 14.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 3.12 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 3.12 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 3.14 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 3.14 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 5.20 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 5.20 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 2.86 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 2.86 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 2.92 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 2.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lvlshift (166 of 403) done in 34.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 2.90 sec) prcl3.inp -78.92550303 OK ( 2.79 sec) ndcl3.inp -79.61434159 OK ( 2.78 sec) pmcl3.inp -80.14637339 OK ( 2.80 sec) smcl3.inp -80.74736186 OK ( 2.83 sec) eucl3.inp -81.47473679 OK ( 2.60 sec) gdcl3.inp -82.15217827 OK ( 2.66 sec) tbcl3.inp -82.76605346 OK ( 2.75 sec) dycl3.inp -83.42657165 OK ( 2.54 sec) hocl3.inp -84.08297419 OK ( 2.73 sec) ercl3.inp -84.75000682 OK ( 2.59 sec) tmcl3.inp -85.16789203 OK ( 2.60 sec) ybcl3.inp -85.88678285 OK ( 2.50 sec) lucl3.inp -86.49631414 OK ( 2.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-LnPP2 (167 of 403) done in 37.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 1.22 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.44 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 1.30 sec) H2-rtp_CN.inp -0.9022396834 OK ( 1.16 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 1.21 sec) H2-emd_restart.inp -0.9022400194 OK ( 1.33 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.92 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.27 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.85 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.92 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.70 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 1.15 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.74 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.51 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.59 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 1.16 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 2.25 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-2 (168 of 403) done in 25.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.72 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.74 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 2.70 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 2.63 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 2.63 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.70 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.67 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.70 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.72 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.72 sec) he32_only.inp -2.141557593e-05 OK ( 2.03 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.87 sec) water-in-helium.inp 0.001071754682 OK ( 1.94 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.76 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.69 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.10 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 1.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Pimd/regtest-1 (169 of 403) done in 24.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 5.12 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 2.98 sec) H2O-ADMMS-HYB_stress.inp 21234.33998 OK ( 2.83 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 2.32 sec) O2-ADMMQ-GAPW_stress.inp 26891.45758 OK ( 3.59 sec) O2-ADMMS-OPTX_force.inp - OK ( 6.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-qps-2 (170 of 403) done in 22.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 3.77 sec) Al2O3.inp -202.4557038 OK ( 1.77 sec) gly_noangvel.inp -49.65419017 OK ( 2.59 sec) Co_complex.inp -142.3067892 OK ( 1.52 sec) N3_rp_md.inp -270.16556 OK ( 4.75 sec) N3_dp_md.inp -270.1656937 OK ( 4.59 sec) N3_rp_dp_md.inp -270.165613 OK ( 4.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-4 (171 of 403) done in 23.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.78 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.91 sec) H+.inp 0.016349648 OK ( 0.80 sec) ef.inp 0.0002374429735 OK ( 0.64 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.72 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.68 sec) multipole_charge.inp -15.28764244 OK ( 0.64 sec) multipole_charge_check.inp -15.28764165 OK ( 0.62 sec) multipole_charge2.inp 6.59667401 OK ( 0.60 sec) multipole_charge3.inp 2.73306025 OK ( 0.60 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.61 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.63 sec) multipole_dipole.inp -0.01081858895 OK ( 0.61 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.61 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.63 sec) multipole_zero.inp 0.1138900356 OK ( 0.63 sec) deca_ala_include.inp -1.036150905 OK ( 0.73 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.19 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.26 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.62 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.94 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.96 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 2.62 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.86 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.70 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.41 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-3 (172 of 403) done in 24.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.49 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 2.86 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 2.90 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 2.78 sec) MD-1.inp -8.09070543 OK ( 7.29 sec) MD-2_OT.inp -8.088176633 OK ( 7.03 sec) MD-2_no_OT.inp -8.088175947 OK ( 5.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-4 (173 of 403) done in 30.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.07 sec) extrap-2.inp -34.29743947 OK ( 1.17 sec) extrap-3.inp -34.29743947 OK ( 1.12 sec) extrap-4.inp -34.29743962 OK ( 1.37 sec) extrap-5.inp -34.29743947 OK ( 1.13 sec) extrap-6.inp -34.2974397 OK ( 1.12 sec) extrap-7.inp -34.29743936 OK ( 1.28 sec) extrap-8.inp -34.29743792 OK ( 1.15 sec) extrap-9.inp -34.29743943 OK ( 1.27 sec) extrap-10.inp -34.29743947 OK ( 1.18 sec) extrap-1-far.inp -34.03789069 OK ( 1.11 sec) extrap-2-far.inp -34.03789067 OK ( 1.13 sec) extrap-3-far.inp -34.03789067 OK ( 1.08 sec) extrap-4-far.inp -34.03789067 OK ( 1.08 sec) extrap-5-far.inp -34.03789067 OK ( 1.14 sec) extrap-6-far.inp -34.03789056 OK ( 1.12 sec) extrap-7-far.inp -34.03789065 OK ( 1.16 sec) extrap-8-far.inp -34.03789067 OK ( 1.16 sec) extrap-9-far.inp -34.03789088 OK ( 1.24 sec) extrap-10-far.inp -34.03789067 OK ( 1.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-md-extrap (174 of 403) done in 23.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.75 sec) metadyn2.inp -0.001467269462 OK ( 0.74 sec) metadyn3.inp -0.004655413968 OK ( 0.74 sec) metadyn4.inp -0.004664340983 OK ( 0.78 sec) metadyn5.inp 0.002608156579 OK ( 0.75 sec) metadyn6.inp -0.0001905990685 OK ( 0.79 sec) metadyn7.inp -0.0003393490556 OK ( 0.77 sec) metadyn8.inp 0.009809400932 OK ( 0.75 sec) fixed_points.inp 17.20019987 OK ( 0.65 sec) mtd_test0.inp -0.007528444529 OK ( 3.21 sec) mtd_test0_hill.inp -0.008277939535 OK ( 3.11 sec) mtd_test0_cuthill.inp -0.00876148635 OK ( 3.29 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 3.15 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 3.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-15 (175 of 403) done in 22.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.73 sec) h2o_rtp.inp -5.765391523 OK ( 2.54 sec) h2o_emd.inp -5.766214835 OK ( 2.12 sec) si8_wan.inp -14.36588819 OK ( 1.11 sec) si_kp.inp -14.73033123 OK ( 1.62 sec) tmol.inp -41.90845661 OK ( 0.92 sec) ch2o.inp -7.844565703 OK ( 0.70 sec) ch2o_print.inp -7.844565703 OK ( 0.77 sec) ch2o_cube.inp -7.844565703 OK ( 0.91 sec) ch2o_dens.inp -7.844565703 OK ( 1.07 sec) ch2o_loc.inp -13.55045388 OK ( 1.18 sec) ch2o_mos.inp -7.844565703 OK ( 0.93 sec) si_print.inp -14.73033123 OK ( 1.63 sec) si_band.inp -14.73033123 OK ( 1.38 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.76 sec) graphite-stm.inp -7.914032283 OK ( 1.32 sec) si_dos.inp -14.73033123 OK ( 1.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-3 (176 of 403) done in 21.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 3.37 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 2.84 sec) h2o_HSE06.inp 0.4362638654 OK ( 3.92 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 5.10 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 4.47 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 2.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-debug-3 (177 of 403) done in 22.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600285 OK ( 3.42 sec) 2H2O_dpa_2.inp -34.38595413 OK ( 3.32 sec) 2H2O_dpa_3.inp -34.38555815 OK ( 3.60 sec) 2H2O_dpa_4.inp -34.32111663 OK ( 3.03 sec) 2H2O_dpa_5.inp -34.38555816 OK ( 4.90 sec) 2H2O_dpa_6.inp -34.32111655 OK ( 4.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lrigpw-2 (178 of 403) done in 22.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.56 sec) base2.inp -4.08612338 OK ( 2.28 sec) base3.inp -4.085204604 OK ( 3.25 sec) str1.inp -4.086129009 OK ( 3.19 sec) str2.inp -32.67545045 OK ( 6.99 sec) str3.inp -4.085216098 OK ( 5.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-scc-2 (179 of 403) done in 23.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.83 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.79 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.91 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 1.10 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.07 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 1.12 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 1.24 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 1.22 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.97 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 1.10 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.67 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.38 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 1.25 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.19 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 1.00 sec) constr.inp -28.23141514 OK ( 1.78 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 1.18 sec) constr_hb_mm.inp -30.72831524 OK ( 1.44 sec) constr_hb_qm.inp -30.55019252 OK ( 1.49 sec) water_3_dist.inp -17.13144098 OK ( 1.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-3 (180 of 403) done in 23.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-grid simple_non-ortho_grid_auto.inp -20.1877269 OK ( 0.80 sec) simple_non-ortho_grid_validate.inp -20.1877269 OK ( 0.84 sec) simple_non-ortho_grid_ref.inp -20.1877269 OK ( 0.79 sec) simple_non-ortho_grid_cpu.inp -20.1877269 OK ( 0.77 sec) simple_non-ortho_grid_dgemm.inp -20.2165789 OK ( 0.83 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.92 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 1.05 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 1.04 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.91 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 1.02 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 2.64 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 2.43 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 2.45 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 2.24 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.15 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-grid (181 of 403) done in 23.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.35 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 2.88 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 3.34 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 5.35 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 3.92 sec) farming-1.inp - OK ( 4.25 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 1.41 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 3.10 sec) wB97X-V.inp -1.110989886 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-4 (182 of 403) done in 27.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-stress H2O_stress_an.inp -5255.528156 OK ( 2.59 sec) H2O_stress_numdiag_mme.inp 771.5862571 OK ( 4.66 sec) H2_stress_num.inp -31570.87759 OK ( 4.59 sec) H2_stress_num_mme.inp -11000.39785 OK ( 4.93 sec) CH3_stress_an.inp 166390.2152 OK ( 4.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-stress (183 of 403) done in 21.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 3.76 sec) H2-block-02.inp -5.925851044 OK ( 3.69 sec) H2-block-03.inp -5.925851044 OK ( 3.73 sec) H2-block-04.inp -5.925851044 OK ( 3.64 sec) H2-block-05.inp -6.057724554 OK ( 1.50 sec) H2-block-06.inp -5.799431944 OK ( 5.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-block (184 of 403) done in 21.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lsroks O2.inp -31.53474099 OK ( 1.85 sec) O2_pbe0.inp -31.94953055 OK ( 9.41 sec) ch2o_rs.inp -22.58437139 OK ( 9.83 sec) ch2o_hf.inp -22.08546386 OK ( 8.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lsroks (185 of 403) done in 29.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 3.04 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 2.62 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 5.30 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 4.24 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96532 OK ( 5.23 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96611 OK ( 3.31 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 2.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-2 (186 of 403) done in 26.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 5.01 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 7.38 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 8.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ecp-2 (187 of 403) done in 20.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 4.76 sec) h2o_f10.inp -16.66860074 OK ( 3.63 sec) h2o_f10b.inp -17.00363265 OK ( 4.95 sec) h2o_f10c.inp -17.1129058 OK ( 4.59 sec) h2o_f11.inp -17.23630807 OK ( 5.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force-2 (188 of 403) done in 23.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 1.03 sec) H2-big-2.inp -27.80842206 OK ( 1.03 sec) H2-big-3.inp -27.8085864 OK ( 1.06 sec) H2-big-4.inp -27.80850517 OK ( 1.05 sec) H2-big-5.inp -18.23364515 OK ( 0.85 sec) H2-big-6.inp -18.23364515 OK ( 0.80 sec) H2-big-7.inp -27.80842206 OK ( 1.26 sec) H2-big-8.inp -27.80842206 OK ( 1.38 sec) H2-big-9.inp -27.80839564 OK ( 1.03 sec) H2-big-10.inp -27.86156904 OK ( 2.08 sec) H2-big-11.inp -27.86159085 OK ( 3.23 sec) H2-big-12.inp -27.80842206 OK ( 1.03 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 1.36 sec) H2-big-nimages.inp -27.80842206 OK ( 1.01 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.81 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.19 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-1 (189 of 403) done in 20.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 2.98 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.27 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 5.55 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 5.19 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.30 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.30 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-1-1 (190 of 403) done in 21.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 4.21 sec) ch2o_t2.inp 0.241729 OK ( 5.49 sec) ch2o_t3.inp 0.182932 OK ( 3.51 sec) ch2o_t4.inp 0.241502 OK ( 3.99 sec) h2o_fxc_lda.inp 0.599836 OK ( 2.59 sec) h2o_fxc_pade.inp 0.599826 OK ( 2.46 sec) h2o_fxc_gga.inp 0.789552 OK ( 3.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-3 (191 of 403) done in 25.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.71 sec) ch2o-2.inp -5.821590614 OK ( 0.73 sec) ch2o-3.inp -5.813734135 OK ( 0.72 sec) ch2o-r.inp -5.813734135 OK ( 0.72 sec) h2-1.inp -0.7087556536 OK ( 0.69 sec) h2-2.inp -0.7087556536 OK ( 0.69 sec) h2-3.inp -0.7087556536 OK ( 0.68 sec) h2-4.inp -0.7104295297 OK ( 0.78 sec) h2o-32_1.inp -131.0863694 OK ( 0.87 sec) h2o-32_2.inp -131.0799969 OK ( 0.83 sec) h2o-32_3.inp -131.0752091 OK ( 0.74 sec) h2o-32_4.inp -131.0752091 OK ( 1.30 sec) MoS.inp -2.996161829 OK ( 0.72 sec) n2.inp -4.865607296 OK ( 0.66 sec) s2.inp -4.837318087 OK ( 0.75 sec) ch2o_atprop.inp -5.812814203 OK ( 0.70 sec) MoS_atprop.inp -2.996161829 OK ( 0.71 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.77 sec) co2_1.inp -8.555862466 OK ( 0.65 sec) co2_2.inp -8.555862466 OK ( 0.68 sec) co2_3.inp -8.555862466 OK ( 0.68 sec) si_kp1.inp -10.06358203 OK ( 0.93 sec) si_kp2.inp - OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-nonscc (192 of 403) done in 18.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 2.68 sec) HeH-water-cdft-state-1.inp - OK ( 4.24 sec) HeH-water-cdft-state-2.inp - OK ( 3.48 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.64 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 2.24 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 3.57 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 5.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-cdft (193 of 403) done in 22.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.67 sec) wat_freq.inp:Vib_frc_const 0.122443 OK ( 0.67 sec) wat_freq_norot.inp 1736.710173 OK ( 0.69 sec) wat_freq_freeze.inp -37.593284 OK ( 0.67 sec) wat_mode_sel.inp - OK ( 0.73 sec) wat_mode_sel_range.inp - OK ( 0.74 sec) wat_md_vib_init.inp 167.182351 OK ( 0.68 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.77 sec) N3dye_geoopt.inp 0.5616272352 OK ( 7.70 sec) N3dye_vib_bfgs.inp 1505.258413 OK ( 1.80 sec) N3dye_vib_bfgs2.inp 1721.151821 OK ( 1.05 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.15 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.16 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.78 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.16 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-5-vib (194 of 403) done in 21.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pexsi test_pexsi_md.inp -17.16173358 OK ( 3.31 sec) test_pexsi.inp -103.0064811 OK ( 2.45 sec) test_entropic_pexsi.inp -31.16182699 OK ( 5.51 sec) rho_mixing_pexsi.inp -43.83971374 OK ( 8.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pexsi (195 of 403) done in 20.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 2.52 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 2.30 sec) H2Oplus_tddfpt.inp 0.505543 OK ( 3.31 sec) NO_tddfpt-s-1.inp 0.319837 OK ( 2.31 sec) NO_tddfpt-t-1.inp 0.324319 OK ( 2.41 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 0.87 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 2.51 sec) NO_tddfpt-t-2.inp 0.340342 OK ( 2.69 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 1.00 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 2.40 sec) NO_tddfpt-s-3.inp 0.326331 OK ( 2.01 sec) NO_tddfpt-t-3.inp 0.340342 OK ( 2.64 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 1.32 sec) H2O_tddfpt_NTO_slist.inp 0.542432 OK ( 1.27 sec) H2O_tddfpt_NTO_restart.inp 0.542432 OK ( 1.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt (196 of 403) done in 30.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 6.86 sec) h2o_lri02_es_and_gs.inp 0.942157 OK ( 7.43 sec) h2o_hfxlr.inp 0.216753 OK ( 3.23 sec) h2o_t01.inp 0.247964 OK ( 2.59 sec) h2o_t02.inp 0.236972 OK ( 2.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-lri (197 of 403) done in 22.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 2.52 sec) FHchain-dogleg.inp -99.28298486 OK ( 11.59 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 2.33 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 5.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-trustr (198 of 403) done in 21.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 3.68 sec) h2o_a02.inp -17.13768749 OK ( 4.14 sec) h2o_a03.inp -17.20803957 OK ( 7.34 sec) h2o_a04.inp -17.08536849 OK ( 5.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-admm (199 of 403) done in 20.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 2.92 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.41 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 1.50 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.43 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 1.45 sec) O2_debug_ints.inp - OK ( 1.31 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.40 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.98 sec) H2O_lri_shg.inp -10.25090614 OK ( 1.11 sec) H2O_lri_molopt.inp -17.16069013 OK ( 3.55 sec) H2O_lri_ppl.inp 0.000961688747 OK ( 3.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-lrigpw (200 of 403) done in 20.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.71 sec) wdim_nonscc.inp -4.103196492 OK ( 0.68 sec) wdimmc_scc.inp -4.073207387 OK ( 0.71 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.68 sec) epc_1.inp -4.071784049 OK ( 0.71 sec) epc_2.inp -4.071742011 OK ( 0.70 sec) epc_3.inp -4.103221098 OK ( 0.65 sec) epc_4.inp -4.071792194 OK ( 0.69 sec) fdeb_1.inp - OK ( 1.39 sec) fdeb_2.inp - OK ( 1.94 sec) fdeb_3.inp - OK ( 1.04 sec) fdeb_4.inp - OK ( 1.90 sec) fdeb_5.inp - OK ( 1.62 sec) fdeb_6.inp - OK ( 2.47 sec) fdeb_7.inp - OK ( 3.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/DFTB/regtest (201 of 403) done in 19.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 3.96 sec) NO2-EPR-2.inp -0.00142773 OK ( 5.02 sec) NO2-EPR-3.inp -0.00166564 OK ( 5.27 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 4.02 sec) H2Om.inp -75.90112324 OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-epr-1 (202 of 403) done in 21.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.60 sec) almo-guess.inp -137.6530429 OK ( 2.82 sec) almo-scf.inp -137.6522141 OK ( 3.06 sec) almo-d.inp -85.96394479 OK ( 5.22 sec) almo-fullx.inp -137.6538995 OK ( 1.94 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 2.60 sec) almo-then-wannier.inp -137.653091 OK ( 1.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-1 (203 of 403) done in 19.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 2.15 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 2.71 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 2.19 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 2.97 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 1.92 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 2.74 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 2.85 sec) admm_dbcsr_thread_dist.inp -217.9258137 OK ( 4.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-3 (204 of 403) done in 21.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.81 sec) ch2o_2.inp -22.56644339 OK ( 0.80 sec) ch2o_3.inp -59.93603129 OK ( 0.81 sec) ch2o_4.inp -59.93603129 OK ( 0.80 sec) ch2o_5.inp -22.56644339 OK ( 0.84 sec) ch2o_6.inp -59.93603129 OK ( 0.82 sec) ch2o_7.inp -22.56644339 OK ( 0.83 sec) ch2o_8.inp -22.56644339 OK ( 0.82 sec) ch2o_9.inp -22.56644339 OK ( 0.80 sec) H2_upf.inp -1.135018611 OK ( 2.77 sec) H2O_upf.inp -17.11481816 OK ( 4.05 sec) CH2O_upf.inp -22.74201619 OK ( 4.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kind (205 of 403) done in 18.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 1.24 sec) HeH-cdft-state-1.inp 0.04840644457 OK ( 1.50 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 1.52 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 0.83 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 0.81 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 0.83 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.85 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.92 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.92 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 1.40 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 1.42 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.87 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 0.99 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 1.09 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 1.94 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 0.94 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-3 (206 of 403) done in 19.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 2.82 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 2.58 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 1.97 sec) H2O-BP-Coul.inp -17.17292555 OK ( 1.99 sec) H2O-BP-sr.inp -16.71207469 OK ( 2.21 sec) H2O-BP-lr.inp -16.68987157 OK ( 2.09 sec) H2O-BP-cl.inp -17.63507875 OK ( 2.12 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 2.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-libxc (207 of 403) done in 18.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 2.17 sec) H2O-meta.inp -17.16168354 OK ( 2.09 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.22 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.97 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.44 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.52 sec) H2O-tpss.inp -34.4756404 OK ( 1.09 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.07 sec) farming.inp - OK ( 1.76 sec) H2O-meta_coord.inp -17.15682022 OK ( 2.08 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 1.26 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-2-2 (208 of 403) done in 18.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805951 OK ( 4.32 sec) H2O_mp2_lr_mme.inp -16.85268787 OK ( 4.34 sec) CH_mp2_lr.inp -7.102752543 OK ( 4.77 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 4.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-lr-grad (209 of 403) done in 17.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-4 4ring1.inp -596.9932049 OK ( 1.86 sec) 4ring2.inp -596.9925373 OK ( 1.92 sec) 5ring1.inp -747.2103543 OK ( 1.74 sec) 5ring2.inp -747.2103543 OK ( 1.85 sec) 5ring3.inp -747.2096556 OK ( 1.82 sec) 6ring1.inp -896.901104 OK ( 1.78 sec) 6ring2.inp -896.9011801 OK ( 1.73 sec) 6ring3.inp -896.9005808 OK ( 1.69 sec) 6ring4.inp -896.900574 OK ( 1.69 sec) 6ring5.inp -896.9028938 OK ( 1.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-4 (210 of 403) done in 17.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.72 sec) wdim_nonscc.inp -5.770172371 OK ( 0.70 sec) wdimmc_scc.inp -5.766599393 OK ( 0.70 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.72 sec) epc_1.inp -5.770199034 OK ( 0.71 sec) epc_2.inp -5.770172371 OK ( 0.71 sec) epc_3.inp -5.770199034 OK ( 0.74 sec) epc_4.inp -5.770211194 OK ( 0.73 sec) fdeb_1.inp - OK ( 1.66 sec) fdeb_2.inp - OK ( 1.60 sec) fdeb_3.inp - OK ( 1.28 sec) fdeb_4.inp - OK ( 2.14 sec) fdeb_5.inp - OK ( 1.49 sec) fdeb_6.inp - OK ( 1.72 sec) fdeb_7.inp - OK ( 2.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/xTB/regtest (211 of 403) done in 17.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 6.61 sec) h2o_f13.inp -5.768600886 OK ( 32.59 sec) h2o_f14.inp -5.768600886 OK ( 7.15 sec) h2o_f18.inp -5.769593107 OK ( 6.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-stda-force (212 of 403) done in 52.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 4.96 sec) hbn3_1h2o_ff_pyz.inp 5.6822505 OK ( 3.05 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 5.08 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 3.20 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 4.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-slab (213 of 403) done in 21.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461853 OK ( 5.26 sec) RI_RPA_grad_MP2_H2O_chol_off.inp -16.99959675 OK ( 5.29 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 4.25 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784249 OK ( 4.86 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623275 OK ( 3.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa-grad (214 of 403) done in 23.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.77 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.71 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.74 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.74 sec) o2_ot_chol_1.inp -31.80544971 OK ( 0.82 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.79 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 0.84 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.79 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.67 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.68 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.68 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.68 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.68 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.68 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.69 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.69 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.77 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.78 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.72 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.77 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.75 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.75 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.75 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-refine-2 (215 of 403) done in 17.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 3.50 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 1.81 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 3.19 sec) RI_MP2_CH3.inp -7.284101371 OK ( 2.48 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 2.48 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 2.40 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 2.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-mp2 (216 of 403) done in 17.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 1.19 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 1.65 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 1.54 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 2.59 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 1.23 sec) SiC-stress-tpss.inp 13314.50561 OK ( 4.64 sec) SiC-stress-br89.inp -51222.34096 OK ( 3.75 sec) LiH-stress-pbe-uks-vdW.inp -2665.483588 OK ( 2.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stress (217 of 403) done in 18.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 3.17 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 3.53 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 4.10 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 3.77 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 4.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mom-2 (218 of 403) done in 18.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 3.96 sec) CH_grad_admm_none.inp -5.846828414 OK ( 5.67 sec) H2O_grad_admm.inp -16.8797727 OK ( 4.07 sec) CH_grad_admm.inp -5.847427829 OK ( 4.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-grad (219 of 403) done in 18.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420565 OK ( 4.32 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 3.12 sec) CH3-BP-CAUCHY.inp -7.400420565 OK ( 4.49 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 3.14 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 2.88 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 2.72 sec) CH4-BP-NONE.inp -8.077120267 OK ( 3.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-2 (220 of 403) done in 23.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 1.80 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.84 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.01 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 2.16 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 6.79 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.04 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 2.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NNP/regtest-1 (221 of 403) done in 17.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420564 OK ( 5.35 sec) CH3-BP-NONE_DM.inp -7.397722021 OK ( 4.42 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 3.06 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 2.98 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 2.18 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 2.91 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 2.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-dm (222 of 403) done in 23.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.96 sec) argon-nose.inp -0.1695623756 OK ( 1.08 sec) argon-csvr.inp -0.170032262 OK ( 1.01 sec) argon-gle.inp -0.1788822513 OK ( 0.96 sec) argon-gle_r.inp -0.1703203103 OK ( 1.05 sec) water_mm3.inp 0.003534941657 OK ( 0.63 sec) lamol.inp 0.8088165094 OK ( 1.30 sec) imp_test_11.inp 0.8045746472 OK ( 0.68 sec) imp_test_12.inp 0.8045746472 OK ( 0.67 sec) imp_test_21.inp 0.8045746472 OK ( 0.64 sec) imp_test_22.inp 0.8045746472 OK ( 0.66 sec) opbend_test.inp 3.691532536 OK ( 0.68 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.63 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.63 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.64 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.64 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.65 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.68 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.66 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.67 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.62 sec) ignore.inp -9.116365366e-07 OK ( 0.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-14 (223 of 403) done in 16.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 2.41 sec) h2_manual_1+2.inp 3.69373843 OK ( 2.47 sec) h2_manual_1+3.inp 3.69884091 OK ( 2.38 sec) h2_manual_1+4.inp 3.86984321 OK ( 2.57 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 3.30 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 3.29 sec) h2_manual_UKS_1+2.inp 8.52386601 OK ( 3.26 sec) h2_lr_trunc.inp 6.68026227 OK ( 5.79 sec) h2_as_xc_section.inp 6.70128392 OK ( 5.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-dft (224 of 403) done in 31.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.78 sec) pot_input.inp 0.0427871243 OK ( 0.63 sec) pot_bond.inp 0.01832010638 OK ( 0.65 sec) pot_bend.inp 0.006399018117 OK ( 0.68 sec) pot_ub.inp 0.002959259734 OK ( 0.72 sec) pot_tor.inp 0.01187788307 OK ( 0.75 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.78 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.70 sec) gmax.inp -1.082992226 OK ( 0.72 sec) argon_wildcard.inp -0.2096349295 OK ( 0.74 sec) argon_muc.inp -0.4170663342 OK ( 0.97 sec) argon_muc-r.inp -0.4190923589 OK ( 1.05 sec) argon.inp -0.2112299639 OK ( 0.96 sec) argon_npt.inp -0.2059740245 OK ( 0.95 sec) water_1.inp 0.003747604587 OK ( 1.15 sec) water_1_res_1.inp 0.002806767262 OK ( 0.73 sec) water_1_res_2.inp 0.009063524399 OK ( 0.69 sec) water_1_res_3.inp 0.008010945505 OK ( 0.71 sec) water_2.inp 0.002683365303 OK ( 1.12 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-1-1 (225 of 403) done in 16.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.83 sec) ch2o_t02.inp 1.089157505 OK ( 0.84 sec) ch2o_t03.inp 1.148191818 OK ( 1.17 sec) ch2o_t04.inp 1.098296622 OK ( 2.32 sec) ch2o_t05.inp 22.68436521 OK ( 0.91 sec) ch2o_t06.inp 22.97618887 OK ( 1.29 sec) ch2o_t07.inp 0.9541018349 OK ( 2.58 sec) ch2o_t08.inp 0.963128389 OK ( 2.78 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.17 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.73 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 2.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-debug (226 of 403) done in 17.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 3.81 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 3.48 sec) RI_laplace_MP2_CH3.inp -7.093760054 OK ( 5.62 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 3.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sos-mp2-grad (227 of 403) done in 16.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.81 sec) htest_2.inp -17.14603642 OK ( 0.82 sec) htest_3.inp -17.14603642 OK ( 0.79 sec) htest_4.inp -17.14603642 OK ( 0.86 sec) htest_5.inp -17.14603642 OK ( 0.80 sec) htest_6.inp -17.14603642 OK ( 0.91 sec) htest_7.inp -17.13771713 OK ( 0.86 sec) htest_8.inp -17.13771713 OK ( 0.80 sec) htest_9.inp -17.13771713 OK ( 0.85 sec) hlsd_1.inp -16.81101157 OK ( 0.91 sec) hlsd_2.inp -16.81101157 OK ( 0.94 sec) hlsd_3.inp -16.81101157 OK ( 0.95 sec) hlsd_4.inp -16.81101157 OK ( 0.91 sec) hlsd_5.inp -16.81101157 OK ( 0.95 sec) hlsd_6.inp -16.80070758 OK ( 1.00 sec) hlsd_7.inp -16.80070758 OK ( 0.97 sec) hlsd_8.inp -16.80070758 OK ( 0.95 sec) hlsd_9.inp -16.80070758 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hirshfeld (228 of 403) done in 16.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.59 sec) N2_tpss_pade.inp -19.79549239 OK ( 2.22 sec) N2_pade_br89.inp -19.51904404 OK ( 1.53 sec) N2_br89_pade.inp -19.79537031 OK ( 2.71 sec) N2_pade_tpss_stress.inp -5019698.655 OK ( 1.57 sec) N2_tpss_pade_stress.inp -5026524.013 OK ( 2.16 sec) N2_pade_br89_stress.inp -5032732.521 OK ( 1.70 sec) N2_br89_pade_stress.inp -5025432.922 OK ( 2.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ec-meta (229 of 403) done in 16.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.541352 OK ( 1.77 sec) H2-vib.inp:Vib_frc_const 0.567018 OK ( 1.77 sec) H2-vib_tc.inp -5.75138548 OK ( 1.75 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 7.13 sec) N2_raman.inp:Vib_frc_const 3.757279 OK ( 7.13 sec) H2O-2.inp -17.14619645 OK ( 0.97 sec) H2O-3.inp -17.14553123 OK ( 0.96 sec) H2O-4.inp -17.14677585 OK ( 1.01 sec) ZrO.inp -62.20561058 OK ( 0.83 sec) Ar-12.inp -21.04252 OK ( 0.96 sec) Ar-13.inp -21.12624107 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-2-1 (230 of 403) done in 25.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 3.24 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.54 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 3.65 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.22 sec) Ar_neumann.inp -21.07453252 OK ( 4.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-1-2 (231 of 403) done in 16.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 1.90 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 3.75 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.95 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.92 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.77 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 2.05 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.90 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 3.77 sec) CH_GV09_1.0.inp -4.598726884 OK ( 5.22 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 5.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hole-funct (232 of 403) done in 25.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.70 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.69 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.70 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.70 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.74 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.72 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.90 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.90 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.91 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.92 sec) nh3-meta-4.inp 0.01529445258 OK ( 1.23 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 1.17 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.12 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.69 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.93 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.90 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-10 (233 of 403) done in 14.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 1.16 sec) Ar-ref-2.inp -42.09263109 OK ( 1.32 sec) Ar-ref-3.inp -42.1148899 OK ( 3.56 sec) Ar-ref-4.inp -42.28547137 OK ( 4.06 sec) Ar-ref-5.inp -42.1148899 OK ( 2.18 sec) Ar-ref-6.inp -42.28547137 OK ( 2.42 sec) Ar-ref-7.inp -42.28547137 OK ( 2.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sparsity (234 of 403) done in 17.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nonortho graphite.inp -20.02842589 OK ( 1.13 sec) graphite2.inp -20.28574811 OK ( 1.26 sec) graphite3.inp -20.02842589 OK ( 1.16 sec) graphite-stm.inp - OK ( 3.74 sec) graphite-lumo.inp -14.594757 OK ( 1.87 sec) graph_b111.inp 216400.4951 OK ( 3.69 sec) graph_b111_gapw.inp 170911.7464 OK ( 5.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nonortho (235 of 403) done in 17.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-allegro Si-dp.inp -305.9056811 OK ( 6.70 sec) water-bulk-sp.inp -556.0703986 OK ( 6.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-allegro (236 of 403) done in 13.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.77 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.47 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.24 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-2-erf (237 of 403) done in 15.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 2.48 sec) check_ex_14.inp 0.005020140884 OK ( 0.63 sec) test_ex_14.inp 0.005020140884 OK ( 0.63 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.66 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.60 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.59 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.61 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.60 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.63 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.57 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.80 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 1.77 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.14 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.26 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-13 (238 of 403) done in 14.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.59 sec) gss-gsscs.inp -0.1789539142 OK ( 0.64 sec) gss-gss.inp -0.1414271406 OK ( 0.61 sec) gss-pntcs.inp -0.1666364174 OK ( 0.59 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.61 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.59 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.61 sec) pnt-gss.inp -0.1910652897 OK ( 0.59 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.59 sec) pnt-pnt.inp -0.2059018994 OK ( 0.60 sec) gcd.gcd.inp -0.2374898971 OK ( 0.60 sec) gcd.pcd.inp -0.2108033655 OK ( 0.61 sec) gc_.gcd.inp -0.1953044272 OK ( 0.61 sec) gc_.gq_.inp -0.2404962634 OK ( 0.60 sec) gc_.pcd.inp -0.1867886024 OK ( 0.60 sec) g_d.g_d.inp 0.00289073679 OK ( 0.60 sec) g_d.p_d.inp 0.001676117357 OK ( 0.61 sec) pcd.gcd.inp -0.2108033655 OK ( 0.61 sec) pcd.pcd.inp -0.247802765 OK ( 0.61 sec) pc_.gcd.inp -0.1867886024 OK ( 0.60 sec) pc_.gq_.inp -0.2125465276 OK ( 0.61 sec) pc_.pcd.inp -0.1903379851 OK ( 0.61 sec) pc_.pq_.inp -0.2518713293 OK ( 0.60 sec) p_d.g_d.inp 0.001676117357 OK ( 0.61 sec) p_d.p_d.inp 0.00391208105 OK ( 0.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-gauss (239 of 403) done in 15.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.71 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 2.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-2-swave (240 of 403) done in 14.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.86 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.87 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.88 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.88 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.92 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.90 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.88 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.88 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.88 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.87 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.86 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.87 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.94 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.91 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-4 (241 of 403) done in 14.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 1.24 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.81 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.81 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.91 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.88 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.89 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.91 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.83 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 0.99 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 1.08 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.79 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.79 sec) h2o_vib.inp:Vib_freq 1465.66469 OK ( 1.63 sec) h2o_vib.inp:Vib_frc_const 0.087927 OK ( 1.63 sec) tmol.inp -41.90845661 OK ( 0.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-4 (242 of 403) done in 15.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 2.20 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 1.48 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 1.53 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 2.97 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 1.86 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 3.46 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 2.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-3 (243 of 403) done in 15.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 2.30 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 2.29 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 2.35 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782 OK ( 2.51 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 1.82 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 1.77 sec) si8_lsd_broy_wc.inp 2032.378846 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-6-2 (244 of 403) done in 14.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-3 h2_gpw_nostore_group2.inp:E_total -1.12622646 OK ( 2.31 sec) h2_gpw_nostore_group2.inp:M092 4.08481738 OK ( 2.31 sec) h2_gpw_ht_group2.inp:E_total -1.12622646 OK ( 2.09 sec) h2_gpw_ht_group2.inp:M092 4.08599253 OK ( 2.09 sec) h2_gpw_ht_nostore_group2.inp:E_total -1.12622646 OK ( 1.90 sec) h2_gpw_ht_nostore_group2.inp:M092 4.08599253 OK ( 1.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as-3 (245 of 403) done in 12.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 4.00 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 3.77 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 4.21 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 4.21 sec) o2.inp -31.67129697 OK ( 3.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-bs (246 of 403) done in 20.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 9.95 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 5.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ps-implicit-2-3 (247 of 403) done in 15.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 1.70 sec) h2o-gapw-3.inp 68.8564 OK ( 1.74 sec) h2o-gapw-4.inp 427.748 OK ( 1.55 sec) o2-gapw-uks-1.inp 754.575 OK ( 3.71 sec) o2-gapw-uks-3.inp 1068.33 OK ( 3.74 sec) o2-gapw-uks-4.inp 766.763 OK ( 2.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-5 (248 of 403) done in 15.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 4.66 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 3.53 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 2.41 sec) HCl_ccECP.inp -15.45770943 OK ( 1.43 sec) HCl_force.inp - OK ( 2.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ecp (249 of 403) done in 14.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 1.53 sec) si8_broy_kry.inp -31.0653445 OK ( 2.13 sec) si8_broy_kry_r.inp -31.06537127 OK ( 3.67 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 1.88 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 2.02 sec) si8_broy_lsd.inp -31.14863008 OK ( 1.83 sec) md-01.inp -1.163861679 OK ( 2.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-7 (250 of 403) done in 15.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 11.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-smeagol-1 (251 of 403) done in 11.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022303 OK ( 2.47 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 2.42 sec) pbe_dftd4_stress.inp -203.1239147 OK ( 3.63 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 3.42 sec) ta1.inp - OK ( 2.79 sec) ta2.inp - OK ( 2.72 sec) ta3.inp - OK ( 2.55 sec) ta4.inp 28359.87243 OK ( 3.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-4 (252 of 403) done in 23.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18489 OK ( 3.22 sec) CH_stress_admm_none.inp -36094.37347 OK ( 3.57 sec) H2O_stress_admm.inp -93574.5146 OK ( 3.56 sec) CH_stress_admm.inp -35245.28496 OK ( 3.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-stress (253 of 403) done in 14.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 3.91 sec) C2H4_GRRM.inp -13.93037233 OK ( 0.80 sec) h2o_GRRM.inp:Vib_freq 1465.66469 OK ( 1.67 sec) h2o_GRRM.inp:Vib_frc_const 0.087927 OK ( 1.67 sec) C2H4_frozen_GRRM.inp -13.93037233 OK ( 0.80 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.35 sec) C2H4_SCINE.inp -13.14346149 OK ( 0.85 sec) h2o_SCINE.inp:Vib_freq 1465.66469 OK ( 1.63 sec) h2o_SCINE.inp:Vib_frc_const 0.087927 OK ( 1.63 sec) h2o_NEWTONX.inp:Vib_freq 1447.380532 OK ( 1.36 sec) h2o_NEWTONX.inp:Vib_frc_const 0.085778 OK ( 1.36 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 0.77 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.77 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.77 sec) H2_rigpw.inp -1.18855546 OK ( 1.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-9 (254 of 403) done in 21.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-smeagol-2 au-1x1x4-bulk.inp 396.000001 OK ( 19.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-smeagol-2 (255 of 403) done in 19.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 1.46 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK ( 1.46 sec) TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.2301 OK ( 2.08 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK ( 2.08 sec) TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7814 OK ( 2.23 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK ( 2.23 sec) BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 1.43 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK ( 1.43 sec) BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 2.04 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK ( 2.04 sec) BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7416 OK ( 1.95 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK ( 1.95 sec) TDA_H2O_PBE_G0W0_NTOs.inp 0.01984 OK ( 1.53 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 1.47 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 1.49 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 1.55 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 1.86 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 2.09 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9538 OK ( 1.99 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.332 OK ( 1.88 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7 OK ( 1.88 sec) TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 2.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-bse (256 of 403) done in 40.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.91 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.27 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 1.80 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 1.70 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.12 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.15 sec) He2H-mixed-cdft-2.inp -7.90368524 OK ( 1.18 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 1.06 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-5 (257 of 403) done in 12.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89495 OK ( 3.01 sec) CH_mp2_lr.inp -57812.09347 OK ( 4.16 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.24683 OK ( 3.03 sec) H2O_mp2_mix_cl.inp -82707.20314 OK ( 3.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-lr-stress (258 of 403) done in 13.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtbse h2_rt.inp:M115 1.4579795e-06 OK ( 4.92 sec) h2_rt.inp:M116 - OK ( 4.92 sec) h2_rt_cont.inp 8.6385595e-07 OK ( 4.37 sec) h2_delta.inp -0.021190421 OK ( 6.21 sec) h2_delta_cont.inp 0.0088156275 OK ( 7.83 sec) h2_ft.inp 8.4430117 OK ( 6.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtbse (259 of 403) done in 34.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.81 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 4.34 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.11 sec) H2O_md_polar.inp 0.6192882063 OK ( 4.86 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.70 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.69 sec) h2o_LRraman_LRI.inp 0.004283607242 OK ( 1.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-polar (260 of 403) done in 14.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 1.87 sec) h2o_apt_dyn.inp -0.776093 OK ( 4.94 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 1.35 sec) h2o_apt_uks.inp -0.879582 OK ( 3.52 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 2.62 sec) h2o_apt_loc.inp -0.879586 OK ( 2.05 sec) h2o_apt_pbc.inp -0.938707 OK ( 2.16 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 2.25 sec) h2o_aat.inp -0.857427 OK ( 3.14 sec) h2o_apt_fdiff.inp 0.0034319918 OK ( 1.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dcdr (261 of 403) done in 25.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.83 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.78 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.58 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.53 sec) H2-big-nimages.inp -27.80842206 OK ( 1.00 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.01 sec) H2O_grad_gpw.inp -16.99004937 OK ( 4.27 sec) H2O-6.inp -17.14603642 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rma (262 of 403) done in 11.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/LIBTEST/libbqb test_01.inp - OK ( 13.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/LIBTEST/libbqb (263 of 403) done in 13.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-stress ch3-admm.inp -71722.06992 OK ( 4.89 sec) ch3.inp 283902.8022 OK ( 2.86 sec) ch4-admm.inp -71069.59746 OK ( 3.78 sec) h2o.inp 126297.5063 OK ( 2.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-stress (264 of 403) done in 13.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 2.74 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 1.80 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 2.46 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 2.99 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 1.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rpa-lr (265 of 403) done in 11.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 2.62 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 0.63 sec) TMC_prot_reorder.inp 4.776191085 OK ( 1.09 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 0.70 sec) TMC_PT.inp 0.5502905115 OK ( 0.66 sec) TMC_NPT.inp 4.418352709 OK ( 0.70 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 1.14 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 1.05 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 0.94 sec) TMC_sub_box.inp - OK ( 1.02 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 0.63 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 0.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/TMC/regtest (266 of 403) done in 11.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 1.21 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 2.76 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 1.87 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 2.25 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 2.19 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 2.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-4-3 (267 of 403) done in 12.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 0.98 sec) c8_broy.inp -43.77621009 OK ( 1.01 sec) c8_broy_gop.inp -44.22132785 OK ( 1.37 sec) c8_broy_gapw.inp -41.31719461 OK ( 1.29 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 1.91 sec) Ne_nlcc_md.inp -70.15254024 OK ( 2.26 sec) c8_broy_elpa.inp -43.77621009 OK ( 1.04 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 2.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-6-4 (268 of 403) done in 11.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 1.37 sec) dftd2_t1.inp -0.002910714182 OK ( 0.71 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.62 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.64 sec) dftd2_t4.inp -0.0278560736 OK ( 1.18 sec) dftd3_t1.inp -0.001476851988 OK ( 0.77 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.71 sec) dftd3_t3.inp -0.000215884852 OK ( 0.73 sec) dftd3src1.inp -0.02610167828 OK ( 1.87 sec) dftd3src2.inp -0.0119047261 OK ( 3.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-vdw-corr-1 (269 of 403) done in 11.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 1.21 sec) HeH-cdft-newton-fd1backward.inp -2.800994968 OK ( 1.20 sec) HeH-cdft-newton-fd2.inp -2.713200682 OK ( 1.39 sec) HeH-cdft-newton-fd1central.inp -2.763576078 OK ( 1.39 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448527082 OK ( 2.72 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 1.12 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 3.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-4-2 (270 of 403) done in 12.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 2.00 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 1.61 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 1.93 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 2.01 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 2.11 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 2.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-qps (271 of 403) done in 11.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 1.49 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 1.77 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 1.80 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 1.80 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 1.84 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 1.88 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 1.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-2 (272 of 403) done in 12.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 1.57 sec) CO_xastpxhh.inp -103.602119 OK ( 3.23 sec) CO_xastpval.inp -113.2755519 OK ( 0.83 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 1.14 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 1.92 sec) CO_xes_core0.5.inp -103.5126689 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-3 (273 of 403) done in 11.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 2.00 sec) regtest-Ar-T.inp 20.83152908 OK ( 2.15 sec) regtest-Ne-S.inp 45.22846372 OK ( 3.74 sec) regtest-Ne-PPs-GAPW.inp 148.0452161 OK ( 5.61 sec) regtest-Ar-re-S.inp 239.8061901 OK ( 2.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-soc (274 of 403) done in 15.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 1.17 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 1.14 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 2.14 sec) vib-mixed.inp:Vib_frc_const 0.184127 OK ( 2.14 sec) dip-mixed.inp -17.24850633 OK ( 1.02 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 7.12 sec) vib-int-mixed.inp:Vib_frc_const 0.206952 OK ( 7.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-1-vib (275 of 403) done in 21.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 1.35 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 1.43 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 6.37 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 3.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-gapw (276 of 403) done in 12.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 1.04 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.08 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.07 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.06 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.91 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.07 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.96 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.13 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/SE/regtest_2 (277 of 403) done in 11.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 1.25 sec) He+-noconstraint.inp -2.050079345 OK ( 0.81 sec) H-noconstraint.inp -0.4573446578 OK ( 0.80 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.77 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.80 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.77 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.83 sec) HeH-cdft-9.inp - OK ( 0.84 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.95 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.95 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.95 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.79 sec) HeH-cdft-10.inp - OK ( 0.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-2 (278 of 403) done in 11.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 0.81 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 1.32 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 1.35 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 1.38 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 1.10 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 1.11 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 1.07 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.76 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 0.80 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 0.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dm-ls-scf-2 (279 of 403) done in 10.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 4.38 sec) bn.inp -50.59995923 OK ( 2.94 sec) BNH2-sheet.inp -13.64184838 OK ( 2.59 sec) FH-chain.strong.inp -98.6388508 OK ( 1.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-strong (280 of 403) done in 11.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 1.03 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 0.96 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.95 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.95 sec) o2_ot_refine_1.inp -31.64514797 OK ( 1.35 sec) o2_ot_refine_2.inp -31.4799628 OK ( 1.34 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.16 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.13 sec) ethylene_l1_loc.inp 40.6360164 OK ( 1.08 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 1.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-refine (281 of 403) done in 11.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 2.21 sec) Si_bulk8-2.inp -31.29782164 OK ( 2.30 sec) Si_bulk8-3.inp -31.29782164 OK ( 2.34 sec) Si_bulk8-4.inp -31.29782164 OK ( 2.30 sec) Si_bulk8-5.inp -31.29782164 OK ( 2.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-dft-filtermat (282 of 403) done in 11.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-loc_powf run.inp 94.87436555 OK ( 11.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-loc_powf (283 of 403) done in 11.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.72 sec) wfn_ex2.inp -636.1263536 OK ( 1.72 sec) wfn_ex3.inp -636.1263536 OK ( 1.76 sec) wfn_ex4.inp -636.1263536 OK ( 2.06 sec) H2O-4.inp -636.0429871 OK ( 2.75 sec) LiH.inp 102436.8588 OK ( 1.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-3 (284 of 403) done in 11.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622633 OK ( 3.41 sec) opt_basis_O_auto_gen.inp -0.09700205709 OK ( 3.77 sec) opt_basis_O_num_func.inp -0.09706566224 OK ( 3.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-mp2-opt (285 of 403) done in 10.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 1.39 sec) water-cdft-1.inp 7.980507208 OK ( 0.76 sec) water-cdft-2.inp 7.980507208 OK ( 0.83 sec) water-cdft-3.inp 7.980507208 OK ( 0.85 sec) water-cdft-4.inp 7.980507208 OK ( 0.78 sec) water-cdft-5.inp 7.980507208 OK ( 0.80 sec) water-cdft-6.inp 7.980507208 OK ( 0.79 sec) water-cdft-9.inp 9.993315307 OK ( 2.40 sec) water-cdft-7.inp 7.895327943 OK ( 0.78 sec) water-cdft-8.inp 7.980463707 OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-1 (286 of 403) done in 10.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.86 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.74 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.76 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.85 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.77 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.75 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.77 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.73 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.76 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.76 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.72 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.72 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-9 (287 of 403) done in 9.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.31 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.42 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.18 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.25 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-image (288 of 403) done in 11.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 3.06 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 2.32 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 2.80 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 1.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-lr (289 of 403) done in 10.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-8 G87.inp -1.45433971 OK ( 1.80 sec) G87_2.inp -1.45433971 OK ( 1.67 sec) G96.inp -1.369749662 OK ( 1.66 sec) G96_ei_scale.inp -1.457680673 OK ( 1.60 sec) water.inp -2.176717912e-05 OK ( 1.13 sec) water_vel.inp 0.0003269551419 OK ( 1.12 sec) water_2.inp 0.002109871169 OK ( 1.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-8 (290 of 403) done in 10.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 1.46 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 1.29 sec) hBN_gapw_ovlp.inp -86.21359974 OK ( 1.88 sec) hBN_gapw_tc.inp -77.58814416 OK ( 1.93 sec) hBN_gapw_mix_cl_tc.inp -81.58088408 OK ( 2.13 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 1.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-hfx-ri (291 of 403) done in 10.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.72 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.75 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.75 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.72 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.73 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.71 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.73 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.73 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.76 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.74 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-11 (292 of 403) done in 9.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/LIBTEST/libvori test_01.inp - OK ( 4.11 sec) test_02.inp - OK ( 6.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/LIBTEST/libvori (293 of 403) done in 10.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 1.20 sec) H2S-e2.inp -11.30826685 OK ( 1.26 sec) H2S-e3.inp -11.30821434 OK ( 1.62 sec) H2S-e4.inp -11.3081816 OK ( 3.62 sec) H2O-e1.inp -17.16408671 OK ( 1.16 sec) H2O-e2.inp -17.16377544 OK ( 0.91 sec) H2O-e3.inp -17.16475812 OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-ext (294 of 403) done in 10.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.77 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.80 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.51 sec) H2-big-nimages.inp -27.80842206 OK ( 1.01 sec) H2O_grad_gpw.inp -16.99004937 OK ( 4.47 sec) H2O-6.inp -17.14603642 OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rma-3D (295 of 403) done in 9.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 5.47 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 4.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-grad-numer (296 of 403) done in 9.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213707 OK ( 1.75 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 1.71 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 1.69 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 1.65 sec) c8_kerker.inp -44.11857063 OK ( 0.89 sec) c8_pmix.inp -43.56688834 OK ( 0.83 sec) c8_pmix_gapw.inp -41.11266625 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gpw-6-3 (297 of 403) done in 9.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 0.92 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 0.99 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 1.21 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 1.22 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 0.79 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 0.78 sec) o2_ot_refine_3.inp -31.79349541 OK ( 0.96 sec) o2_ot_refine_4.inp -31.75046269 OK ( 0.87 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.69 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.70 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.67 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ot-refine-3 (298 of 403) done in 10.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.63 sec) H2O-chi-gpw-2.inp 212.696 OK ( 1.65 sec) O2-uks-chi-gpw-1.inp 102.373 OK ( 3.17 sec) O2-uks-chi-gpw-2.inp 102.373 OK ( 3.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-chi-1 (299 of 403) done in 9.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 2.00 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 2.05 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.02 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 1.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-water (300 of 403) done in 8.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FARMING/regtest-1 farming-1.inp - OK ( 0.97 sec) farming-2.inp - OK ( 1.05 sec) farming-3.inp - OK ( 0.74 sec) farming-4.inp - OK ( 1.03 sec) farming-5.inp - OK ( 0.90 sec) farming-6.inp - OK ( 0.74 sec) farming-7.inp - OK ( 0.97 sec) farming-8.inp - OK ( 0.90 sec) farming-9.inp - OK ( 0.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FARMING/regtest-1 (301 of 403) done in 7.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 1.77 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 1.81 sec) 2gly_IT-NEB-CV-res.inp -1.798249354 OK ( 1.13 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.843793 OK ( 2.53 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8455812 OK ( 2.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-4 (302 of 403) done in 9.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 4.45 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 5.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sccs-1 (303 of 403) done in 9.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 1.11 sec) langevin_regions-2.inp -34.29678092 OK ( 1.10 sec) langevin_regions-3.inp -34.28350497 OK ( 1.16 sec) langevin_regions-4.inp -34.2872733 OK ( 1.09 sec) langevin_regions-5.inp -34.36743843 OK ( 1.53 sec) langevin_regions-6.inp -34.36335813 OK ( 1.47 sec) langevin_regions-7.inp -34.3740412 OK ( 1.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-md-lgvregion (304 of 403) done in 8.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.36 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.35 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.43 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.17 sec) acn-qmmm-re.inp -14.78831975 OK ( 1.09 sec) acn-conn-1.inp -291.8827795 OK ( 1.46 sec) wat_nacl.inp -16.69150388 OK ( 1.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-4 (305 of 403) done in 9.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121339.7192 OK ( 5.41 sec) CH_grad_admm_numerical.inp -125961.6148 OK ( 4.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-admm-stress-numer (306 of 403) done in 9.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 4.40 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 5.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sccs-3 (307 of 403) done in 9.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 1.31 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 1.31 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 1.97 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 1.27 sec) RPA_AXK_CH3.inp -7.177455166 OK ( 2.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa-exchange (308 of 403) done in 8.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 2.95 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 3.37 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 3.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-laplace-mp2 (309 of 403) done in 9.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 1.26 sec) HeH-cdft-secant.inp -2.433801614 OK ( 1.54 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 2.14 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 2.18 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 1.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-4-1 (310 of 403) done in 8.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 3.42 sec) CH_tpss_mp2.inp -7.570243534 OK ( 5.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-numer-meta (311 of 403) done in 8.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 4.69 sec) NO2-EPR-2.inp -0.00132302 OK ( 2.01 sec) NO2-EPR-3.inp -0.001235 OK ( 2.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-epr-2 (312 of 403) done in 9.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 4.35 sec) CH_pbe_mp2.inp -7.566477297 OK ( 4.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-numer (313 of 403) done in 8.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 5.36 sec) water_xTB_2.inp 0.186821 OK ( 3.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/xTB/regtest-stda (314 of 403) done in 9.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 4.91 sec) Si-nlmos.inp 118.5296582 OK ( 3.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nlmo (315 of 403) done in 8.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 1.34 sec) H2O-ADMM2.inp -16.71855685 OK ( 1.40 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 1.82 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 1.41 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 1.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-admm-type (316 of 403) done in 7.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 2.69 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 2.89 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rs-dhft (317 of 403) done in 7.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 4.02 sec) H2O-02.inp -17.15709736 OK ( 4.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-2 (318 of 403) done in 8.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 2.82 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 5.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-4 (319 of 403) done in 7.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 1.76 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 1.78 sec) H2O-vg.inp -17.17816523 OK ( 1.72 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-4 (320 of 403) done in 7.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 1.26 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 1.00 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 1.39 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 0.95 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.92 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.96 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-hirshfeld-2 (321 of 403) done in 7.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 1.25 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.44 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 2.13 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 1.24 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 1.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-all-electron (322 of 403) done in 7.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 1.09 sec) H2O-sl.inp -16.68704759 OK ( 1.40 sec) H2O-lsd-c.inp -16.68704759 OK ( 1.15 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.43 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.15 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hfx-2 (323 of 403) done in 7.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 3.09 sec) CH_tpss_mp2.inp -7.008734724 OK ( 4.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-meta (324 of 403) done in 7.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 2.81 sec) CH_br89_mp2.inp -6.993666589 OK ( 5.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad-laplace (325 of 403) done in 7.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 1.93 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 4.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-corr_dipm (326 of 403) done in 6.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 3.33 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 3.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sos-mp2-lr (327 of 403) done in 6.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 2.41 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.45 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FE/regtest-1 (328 of 403) done in 7.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 3.12 sec) CH3_GPW.inp -7.299545357 OK ( 4.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-3 (329 of 403) done in 7.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 4.68 sec) CH2O_s1.inp 0.00464871385 OK ( 4.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda (330 of 403) done in 9.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 1.10 sec) NO2-ROKS.inp -203.7783357 OK ( 1.48 sec) C-levelshift.inp -37.44694658 OK ( 1.08 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.00 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gapw-2 (331 of 403) done in 6.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.23 sec) He+-noconstraint.inp -2.050079345 OK ( 0.81 sec) H-noconstraint.inp -0.4573446578 OK ( 0.83 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.77 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.77 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.77 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-hirshfeld (332 of 403) done in 5.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 2.82 sec) CH_pbe_mp2.inp -7.494305861 OK ( 3.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-grad (333 of 403) done in 6.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.26 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.95 sec) H2-rtp.inp -0.9022396835 OK ( 1.17 sec) H2-emd.inp -0.9022400194 OK ( 1.24 sec) H2plus-emd-1.inp -0.650541654 OK ( 1.04 sec) H2plus-emd.inp -0.6404551279 OK ( 1.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtp-1 (334 of 403) done in 6.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force-4 h2o_v01.inp:Vib_freq 402.001461 OK ( 7.24 sec) h2o_v01.inp:Vib_frc_const 0.006556 OK ( 7.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-stda-force-4 (335 of 403) done in 14.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.33 sec) test_gal21.inp -2.729695005 OK ( 2.25 sec) test_npt_ia.inp 3.35 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-16 (336 of 403) done in 4.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 5.80 sec) acid_water_meta.inp -79.84585656 OK ( 1.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-meta (337 of 403) done in 7.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 5.87 sec) bn1.inp 27 OK ( 0.93 sec) ch1.inp -12.18193778 OK ( 0.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-kp-3 (338 of 403) done in 7.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.88 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.85 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.89 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.87 sec) h2o_pbe_t1.inp -16.96729858 OK ( 0.93 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.88 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mom-1 (339 of 403) done in 6.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 2.83 sec) Li.inp -7.442887464 OK ( 3.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-mp2-1 (340 of 403) done in 6.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.78 sec) TMC_ana_density.inp 0.139659294 OK ( 0.65 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 0.64 sec) TMC_ana_dip_cl.inp - OK ( 0.63 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 0.65 sec) TMC_ana_all.inp 0.7681257138 OK ( 0.67 sec) TMC_ana_extend_trajectory.inp - OK ( 0.82 sec) TMC_ana_restart.inp 0.7576606992 OK ( 0.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/TMC/regtest_ana_post_proc (341 of 403) done in 5.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.06 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 1.00 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 0.89 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 1.00 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 1.01 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 1.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-2 (342 of 403) done in 6.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 2.25 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 3.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-3 (343 of 403) done in 6.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 1.52 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.51 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.57 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-hybrid-1 (344 of 403) done in 6.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.02 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 1.07 sec) no-gapw-issc-1.inp 241.1487808 OK ( 1.19 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.81 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 1.04 sec) he-polar-1.inp 13.6258 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-spin-spin-1 (345 of 403) done in 5.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534623 OK ( 3.29 sec) H2O_B2PLYP.inp -76.29487275 OK ( 2.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-1 (346 of 403) done in 5.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 1.61 sec) CH3.inp -7.292329551 OK ( 2.09 sec) CH3_svd.inp -7.292329551 OK ( 2.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-laplace-mp2-cubic (347 of 403) done in 5.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 1.14 sec) H2-ref.inp -1.118368934 OK ( 1.03 sec) opt-1.inp -455.31086 OK ( 1.84 sec) opt-2.inp -539.0414 OK ( 1.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-optbas (348 of 403) done in 5.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 5.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-almo-eda (349 of 403) done in 5.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 2.51 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.75 sec) no-gapw-nics.inp 16507 OK ( 1.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-3 (350 of 403) done in 5.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.34 sec) HeH-cdft-state-1.inp 0.04840644457 OK ( 1.52 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 1.55 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-3-1 (351 of 403) done in 5.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 3.55 sec) RI_RPA_RSE_H2_minus_chol_off.inp -0.7048410537 OK ( 5.66 sec) Cubic_RPA_RSE_H2.inp -1.169521792 OK ( 1.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-ri-rpa-rse (352 of 403) done in 10.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 3.73 sec) input_shell.inp -179.0211518 OK ( 3.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-shell-pol (353 of 403) done in 7.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.97 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.75 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.85 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.81 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.81 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-pao-3 (354 of 403) done in 4.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 255423.9949 OK ( 2.07 sec) CH3_br89_mp2_numer.inp -20360.81347 OK ( 2.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-numer-laplace (355 of 403) done in 4.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 2.19 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 2.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-2 (356 of 403) done in 4.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as h2o.inp -17.12434837 OK ( 1.34 sec) be.inp -14.49107601 OK ( 3.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-as (357 of 403) done in 4.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 4.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sccs-2 (358 of 403) done in 4.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 1.94 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FE/regtest-3 (359 of 403) done in 3.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.85 sec) CH3OH_periodic.inp 2.456029 OK ( 0.84 sec) graphite.inp -1.073313 OK ( 0.85 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.83 sec) graphite_REPEAT.inp 0.006058 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-properties/resp (360 of 403) done in 4.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 2.16 sec) h2o_f02.inp -17.14073254 OK ( 2.88 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 3.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-tddfpt-prop (361 of 403) done in 8.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-negf-2 H28_k.inp - OK ( 4.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-negf-2 (362 of 403) done in 4.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.73 sec) H-0.inp -0.3192583848 OK ( 0.66 sec) H2-0.inp -0.9932808812 OK ( 0.68 sec) H2.inp -0.03730516777 OK ( 0.66 sec) H2O-MNDO.inp -12.91304835 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SE/regtest-3-1 (363 of 403) done in 3.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254847.5769 OK ( 1.80 sec) CH3_tpss_mp2_numer.inp -19788.03939 OK ( 2.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-numer-meta (364 of 403) done in 4.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.10 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.04 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.03 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-1 (365 of 403) done in 4.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-elpa-qr si128-elpa.inp 0.2415004852 OK ( 1.35 sec) si128-elpa-qr.inp 0.2415004852 OK ( 1.32 sec) si128-elpa-qr-unsafe.inp 0.2415004852 OK ( 1.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-elpa-qr (366 of 403) done in 4.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.553927 OK ( 1.51 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-numer (367 of 403) done in 3.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-negf-1 H28.inp - OK ( 5.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-negf-1 (368 of 403) done in 5.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254869.1942 OK ( 1.58 sec) CH3_tpss_mp2_an.inp -25483.05508 OK ( 2.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress-meta (369 of 403) done in 3.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.25 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cdft-hirshfeld-3 (370 of 403) done in 2.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.538712 OK ( 1.30 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 1.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-double-hybrid-stress (371 of 403) done in 3.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.74 sec) ch2o_t02.inp 0.7122767748 OK ( 0.75 sec) ch2o_t03.inp 0.7555342178 OK ( 0.83 sec) ch2o_t04.inp 0.7187561347 OK ( 0.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-debug (372 of 403) done in 3.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.74 sec) tb_d3.inp -5.762887726 OK ( 0.79 sec) tb_d3bj.inp -5.76508212 OK ( 0.79 sec) tb_d2.inp -5.851630529 OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/DFTB/regtest-vdw (373 of 403) done in 3.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 2.59 sec) he2_bug_disp.inp 144.732 OK ( 1.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-nmr-2 (374 of 403) done in 3.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.76 sec) LJ10_minhop_2.inp -0.028422124 OK ( 0.72 sec) LJ10_mincrawl_1.inp -0.028422288 OK ( 1.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/SWARM/regtest-glbopt-1 (375 of 403) done in 2.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/optimize_input/regtest-1 argon-ref.inp - OK ( 0.65 sec) driver.inp 107.2347064 OK ( 0.84 sec) driver-restart.inp 107.6965059 OK ( 1.11 sec) driver-stride.inp 107.2343389 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/optimize_input/regtest-1 (376 of 403) done in 3.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-linearscaling test-shrt.inp - OK ( 0.89 sec) w3-filter.inp -51.14051793 OK ( 0.95 sec) w3-filter-2.inp -78.3055508 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-linearscaling (377 of 403) done in 2.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-spgr copper.inp 225 OK ( 0.91 sec) quartz.inp 154 OK ( 1.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-spgr (378 of 403) done in 2.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FE/regtest-2 (379 of 403) done in 1.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-field efield.inp - OK ( 0.70 sec) dfield.inp - OK ( 0.65 sec) efield_md.inp 0.003747604587 OK ( 1.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-field (380 of 403) done in 2.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 1.22 sec) test_wisdom_import.inp -1.088792074 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-fftw-wisdom (381 of 403) done in 2.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/TAMC/regtest dimer.inp -31.33601075 OK ( 2.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/TAMC/regtest (382 of 403) done in 2.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-iao ch2o.inp - OK ( 1.09 sec) gapw.inp - OK ( 1.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-iao (383 of 403) done in 2.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS C.inp -5.338630598 OK ( 2.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS (384 of 403) done in 2.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-spgr zro.inp 14 OK ( 0.68 sec) zro_print_atoms.inp - OK ( 0.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-spgr (385 of 403) done in 1.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 1.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-gw-ic-model (386 of 403) done in 1.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.68 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/ATOM/regtest-libxc (387 of 403) done in 1.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.95 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/NEB/regtest-3 (388 of 403) done in 1.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 0.79 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-elpa-2 (389 of 403) done in 1.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 1.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-sto (390 of 403) done in 1.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-wfn-restart (391 of 403) done in 0.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-fftw (392 of 403) done in 0.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-plumed2 water.inp -0.0002587153024 OK ( 0.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-plumed2 (393 of 403) done in 0.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 1.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QMMM/QS/regtest-lrigpw (394 of 403) done in 1.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 0.77 sec) H2O-6-1stage.inp -17.14603642 OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-elpa (395 of 403) done in 1.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 0.99 sec) ft1.inp - OK ( 2.28 sec) fl1.inp - OK ( 2.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-harris (396 of 403) done in 5.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-deepmd deepmd_water.inp -17.26675259 OK ( 1.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/Fist/regtest-deepmd (397 of 403) done in 1.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 0.72 sec) h2o_2.inp -16.41572765 OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-eht-guess (398 of 403) done in 1.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 1.18 sec) Ne_ecp_rks_filename.inp - OK ( 1.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-trexio-2 (399 of 403) done in 2.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FARMING/regtest-2 farming-1.inp - OK ( 3.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/FARMING/regtest-2 (400 of 403) done in 3.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-trexio diamond_kp_rks.inp - OK ( 2.70 sec) h2o_pbc_uks_cart.inp - OK ( 1.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-trexio (401 of 403) done in 3.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 0.96 sec) H2O-cneo-all.inp -75.79965996 OK ( 0.92 sec) H2O-cneo-gth.inp -17.07942645 OK ( 0.88 sec) Mu2S-cneo.inp -11.07849418 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-cneo (402 of 403) done in 3.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtbse-gxac h2_pade_ft.inp 118.95743 OK ( 7.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-01-31_11-08-19/QS/regtest-rtbse-gxac (403 of 403) done in 7.01 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=32.59, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=8.78, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=7.29, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=5.62, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=4.46, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=2.96, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 4750 Total number of tests 4750 Summary: correct: 4750 / 4750; 19min Status: OK *************************** Testing ended ****************************** ---> Removed intermediate container c6eacafe60fd ---> f431399681ed Step 21/23 : WORKDIR /mnt ---> Running in e57a90bf59f4 ---> Removed intermediate container e57a90bf59f4 ---> f90eb7bb609a Step 22/23 : ENTRYPOINT ["/opt/cp2k/install/bin/entrypoint.sh"] ---> Running in cd84dec261a1 ---> Removed intermediate container cd84dec261a1 ---> 9a707bc34f5c Step 23/23 : CMD ["cp2k", "--help"] ---> Running in 596c70b89093 ---> Removed intermediate container 596c70b89093 ---> 53a27b57248a [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 53a27b57248a Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-spack-psmp-gcc10:master Pushing new image... done. #################### Running Image cp2k-spack-psmp-gcc10 #################### cp2k [-c|--check] [-e|--echo] [-h|--help] [-i] [-mpi-mapping|--mpi-mapping] [-o] [-r|-run] [-s|--shell] [--xml] starts the CP2K program, see The easiest way is cp2k The following options can be used: -i : provides an input file name, if it is the last argument, the -i flag is not needed -o : provides an output file name [default: screen] These switches skip the simulation, unless [-r|-run] is specified: --check, -c : performs a syntax check of the --echo, -e : echoes the , and make all defaults explicit The input is also checked, but only a failure is reported --help, -h : writes this message --license : prints the CP2K license --mpi-mapping : applies a given MPI reordering to CP2K --run, -r : forces a CP2K run regardless of other specified flags --shell, -s : start interactive shell mode --version, -v : prints the CP2K version and the revision number --xml : dumps the whole CP2K input structure as a XML file xml2htm generates a HTML manual from this XML file --set, -E name=value : set the initial value of a preprocessor value EndDate: 2026-01-31 11:30:03+00:00