StartDate: 2026-06-10 15:52:09+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: a90b72f5f749a63e8f01aab059056a4b134d35cc CommitTime: 2026-06-10 15:47:25 +0200 CommitAuthor: Matthias Krack CommitSubject: Add cuda_arch propagation to GauXC spack recipe (#5384) #################### Building Image cp2k-spack-psmp-gcc13 #################### Dockerfile: /tools/docker/Dockerfile.test_spack_psmp-gcc13 Build-Path: / Build-Args: GIT_COMMIT_SHA=a90b72f5f749a63e8f01aab059056a4b134d35cc 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 420.3MB Step 1/27 : ARG BASE_IMAGE="ubuntu:26.04" Step 2/27 : FROM "${BASE_IMAGE}" AS build_deps 26.04: Pulling from library/ubuntu 6f5c5aa4e145: Pulling fs layer 1c24335ddd46: Pulling fs layer 1c24335ddd46: Download complete 6f5c5aa4e145: Verifying Checksum 6f5c5aa4e145: Download complete 6f5c5aa4e145: Pull complete 1c24335ddd46: Pull complete Digest: sha256:f3d28607ddd78734bb7f71f117f3c6706c666b8b76cbff7c9ff6e5718d46ff64 Status: Downloaded newer image for ubuntu:26.04 ---> 30ba44506a6d Step 3/27 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends bzip2 ca-certificates cmake g++ g++-13 gcc gcc-13 gfortran gfortran-13 git gnupg libssh-dev libssl-dev libtool libtool-bin lsb-release make patch pkgconf python3 python3-dev python3-pip python3-venv unzip wget xxd xz-utils zlib1g zlib1g-dev zstd && rm -rf /var/lib/apt/lists/* ---> Running in df60b61ca6a1 debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (Can't locate Term/ReadLine.pm in @INC (you may need to install the Term::ReadLine module) (@INC entries checked: /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.40.1 /usr/local/share/perl/5.40.1 /usr/lib/x86_64-linux-gnu/perl5/5.40 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl-base /usr/lib/x86_64-linux-gnu/perl/5.40 /usr/share/perl/5.40 /usr/local/lib/site_perl) at /usr/share/perl5/Debconf/FrontEnd/Readline.pm line 8, line 166.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Preconfiguring packages ... Selecting previously unselected package libexpat1:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 7724 files and directories currently installed.) Preparing to unpack .../libexpat1_2.7.4-1_amd64.deb ... Unpacking libexpat1:amd64 (2.7.4-1) ... Preparing to unpack .../openssl-provider-legacy_3.5.5-1ubuntu3.2_amd64.deb ... Unpacking openssl-provider-legacy (3.5.5-1ubuntu3.2) over (3.5.5-1ubuntu3) ... Setting up openssl-provider-legacy (3.5.5-1ubuntu3.2) ... 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Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.3-4) ... Selecting previously unselected package libsqlite3-0:amd64. Preparing to unpack .../07-libsqlite3-0_3.46.1-9_amd64.deb ... Unpacking libsqlite3-0:amd64 (3.46.1-9) ... Selecting previously unselected package libpython3.14-stdlib:amd64. Preparing to unpack .../08-libpython3.14-stdlib_3.14.4-1_amd64.deb ... Unpacking libpython3.14-stdlib:amd64 (3.14.4-1) ... 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Setting up libgomp1:amd64 (16-20260322-1ubuntu1) ... Setting up bzip2 (1.0.8-6build2) ... Setting up libldap-common (2.6.10+dfsg-1ubuntu5) ... Setting up xxd (2:9.1.2141-1ubuntu4.3) ... Setting up libjansson4:amd64 (2.14-2build4) ... Setting up libkrb5support0:amd64 (1.22.1-2ubuntu4) ... Setting up libsasl2-modules-db:amd64 (2.1.28+dfsg1-9ubuntu3) ... Setting up tzdata (2026a-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Current default time zone: 'Etc/UTC' Local time is now: Wed Jun 10 15:54:00 UTC 2026. Universal Time is now: Wed Jun 10 15:54:00 UTC 2026. 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Setting up libunistring5:amd64 (1.3-2build1) ... Setting up libssl-dev:amd64 (3.5.5-1ubuntu3.2) ... Setting up libmpc3:amd64 (1.3.1-3) ... Setting up libatomic1:amd64 (16-20260322-1ubuntu1) ... Setting up patch (2.8-2build1) ... Setting up pkgconf-bin (2.5.1-4) ... Setting up libk5crypto3:amd64 (1.22.1-2ubuntu4) ... Setting up libjs-sphinxdoc (8.2.3-12) ... Setting up libsasl2-2:amd64 (2.1.28+dfsg1-9ubuntu3) ... Setting up libgfortran5:amd64 (16-20260322-1ubuntu1) ... Setting up libubsan1:amd64 (16-20260322-1ubuntu1) ... Setting up libffi8:amd64 (3.5.2-4) ... Setting up libhogweed6t64:amd64 (3.10.2-1) ... Setting up perl-modules-5.40 (5.40.1-7build1) ... Setting up libhwasan0:amd64 (16-20260322-1ubuntu1) ... Setting up libasan8:amd64 (16-20260322-1ubuntu1) ... Setting up libassuan9:amd64 (3.0.2-2build1) ... Setting up libtasn1-6:amd64 (4.21.0-2) ... Setting up git-man (1:2.53.0-1ubuntu1) ... Setting up netbase (6.5build1) ... Setting up cmake-data (4.2.3-2ubuntu2) ... Setting up librhash1:amd64 (1.4.6-1.1) ... Setting up libkrb5-3:amd64 (1.22.1-2ubuntu4) ... Setting up libssh2-1t64:amd64 (1.11.1-1ubuntu0.26.04.1) ... Setting up libtsan2:amd64 (16-20260322-1ubuntu1) ... Setting up libbinutils:amd64 (2.46-3ubuntu2) ... Setting up lsb-release (12.1-2build1) ... Setting up libisl23:amd64 (0.27-1build1) ... Setting up libc-dev-bin (2.43-2ubuntu2) ... Setting up gcc-15-base:amd64 (15.2.0-16ubuntu1) ... Setting up openssl (3.5.5-1ubuntu3.2) ... Setting up libarchive13t64:amd64 (3.8.5-1ubuntu2.1) ... Setting up readline-common (8.3-4) ... Setting up zstd (1.5.7+dfsg-3) ... Setting up libcc1-0:amd64 (16-20260322-1ubuntu1) ... Setting up libldap2:amd64 (2.6.10+dfsg-1ubuntu5) ... Setting up liblsan0:amd64 (16-20260322-1ubuntu1) ... Setting up libitm1:amd64 (16-20260322-1ubuntu1) ... Setting up libctf0:amd64 (2.46-3ubuntu2) ... Setting up pinentry-curses (1.3.2-3ubuntu1) ... Setting up libgcc-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up cpp-13-x86-64-linux-gnu (13.4.0-10ubuntu1) ... Setting up libidn2-0:amd64 (2.3.8-4build1) ... Setting up cpp-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libgfortran-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up pkgconf:amd64 (2.5.1-4) ... Setting up libperl5.40:amd64 (5.40.1-7build1) ... Setting up ca-certificates (20260223) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Updating certificates in /etc/ssl/certs... 144 added, 0 removed; done. Setting up perl (5.40.1-7build1) ... Setting up libgprofng0:amd64 (2.46-3ubuntu2) ... Setting up libp11-kit0:amd64 (0.26.2-2) ... Setting up libgssapi-krb5-2:amd64 (1.22.1-2ubuntu4) ... Setting up libssh-4:amd64 (0.11.3-1ubuntu1) ... Setting up autoconf (2.72-3.1ubuntu2) ... Setting up libreadline8t64:amd64 (8.3-4) ... Setting up libgcc-13-dev:amd64 (13.4.0-10ubuntu1) ... Setting up cpp-15 (15.2.0-16ubuntu1) ... Setting up gpgconf (2.4.8-4ubuntu3) ... Setting up libc6-dev:amd64 (2.43-2ubuntu2) ... Setting up libgfortran-13-dev:amd64 (13.4.0-10ubuntu1) ... Setting up gpg (2.4.8-4ubuntu3) ... Setting up libstdc++-13-dev:amd64 (13.4.0-10ubuntu1) ... Setting up binutils-x86-64-linux-gnu (2.46-3ubuntu2) ... Setting up cpp-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libgnutls30t64:amd64 (3.8.12-2ubuntu1.1) ... Setting up automake (1:1.18.1-3build1) ... update-alternatives: using /usr/bin/automake-1.18 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.18.1.gz (of link group automake) does not exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.18.1.gz (of link group automake) does not exist Setting up gpg-agent (2.4.8-4ubuntu3) ... Setting up cpp-13 (13.4.0-10ubuntu1) ... Setting up python3-pip-whl (25.1.1+dfsg-1ubuntu2) ... Setting up libpython3.14-stdlib:amd64 (3.14.4-1) ... Setting up gcc-13-x86-64-linux-gnu (13.4.0-10ubuntu1) ... Setting up gpgsm (2.4.8-4ubuntu3) ... Setting up libpsl5t64:amd64 (0.21.2-1.1build2) ... Setting up binutils (2.46-3ubuntu2) ... Setting up gfortran-13-x86-64-linux-gnu (13.4.0-10ubuntu1) ... Setting up liberror-perl (0.17030-1) ... Setting up gcc-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up dirmngr (2.4.8-4ubuntu3) ... Setting up gcc-15 (15.2.0-16ubuntu1) ... Setting up libstdc++-15-dev:amd64 (15.2.0-16ubuntu1) ... Setting up libexpat1-dev:amd64 (2.7.4-1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-3) ... Setting up gcc-13 (13.4.0-10ubuntu1) ... Setting up zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu3) ... Setting up cpp (4:15.2.0-5ubuntu1) ... Setting up gnupg (2.4.8-4ubuntu3) ... Setting up libpython3.14:amd64 (3.14.4-1) ... Setting up libpython3.14-dev:amd64 (3.14.4-1) ... Setting up python3.14 (3.14.4-1) ... Setting up libpython3-stdlib:amd64 (3.14.3-0ubuntu2) ... Setting up gfortran-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up g++-15-x86-64-linux-gnu (15.2.0-16ubuntu1) ... Setting up libpython3-dev:amd64 (3.14.3-0ubuntu2) ... Setting up wget (1.25.0-2ubuntu4) ... Setting up g++-13-x86-64-linux-gnu (13.4.0-10ubuntu1) ... Setting up gcc-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up libcurl4t64:amd64 (8.18.0-1ubuntu2.1) ... Setting up python3.14-dev (3.14.4-1) ... Setting up libtool (2.5.4-9) ... Setting up libcurl3t64-gnutls:amd64 (8.18.0-1ubuntu2.1) ... Setting up python3 (3.14.3-0ubuntu2) ... running python rtupdate hooks for python3.14... running python post-rtupdate hooks for python3.14... Setting up gfortran-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up gcc (4:15.2.0-5ubuntu1) ... Setting up python3.14-venv (3.14.4-1) ... Setting up libssh-dev:amd64 (0.11.3-1ubuntu1) ... Setting up python3-packaging (26.0-1) ... Setting up python3-venv (3.14.3-0ubuntu2) ... Setting up gfortran-13 (13.4.0-10ubuntu1) ... Setting up python3-dev (3.14.3-0ubuntu2) ... Setting up git (1:2.53.0-1ubuntu1) ... Setting up g++-x86-64-linux-gnu (4:15.2.0-5ubuntu1) ... Setting up cmake (4.2.3-2ubuntu2) ... Setting up g++-15 (15.2.0-16ubuntu1) ... Setting up gfortran-15 (15.2.0-16ubuntu1) ... Setting up g++-13 (13.4.0-10ubuntu1) ... Setting up libtool-bin (2.5.4-9) ... Setting up python3-wheel (0.46.3-2) ... Setting up gfortran (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) does not exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) does not exist Setting up python3-pip (25.1.1+dfsg-1ubuntu2) ... Setting up g++ (4:15.2.0-5ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) does not exist Processing triggers for libc-bin (2.43-2ubuntu2) ... Processing triggers for ca-certificates (20260223) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. ---> Removed intermediate container df60b61ca6a1 ---> 75aa4e01921b Step 4/27 : ARG IMAGE_TAG ---> Running in ce202f83e559 ---> Removed intermediate container ce202f83e559 ---> 364ae18ff891 Step 5/27 : ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-gcc13} ---> Running in 482930583a8b ---> Removed intermediate container 482930583a8b ---> 3945a8fd8eef Step 6/27 : ARG SPACK_CACHE ---> Running in d7422761e191 ---> Removed intermediate container d7422761e191 ---> 5026493e41e2 Step 7/27 : ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" ---> Running in d6d3e50d5ffd ---> Removed intermediate container d6d3e50d5ffd ---> e313698b4149 Step 8/27 : WORKDIR /opt ---> Running in 0dca5611da41 ---> Removed intermediate container 0dca5611da41 ---> 95fde5b16d4f Step 9/27 : COPY . cp2k/ ---> 841a422c65da Step 10/27 : WORKDIR /opt/cp2k ---> Running in 88753a6a2da7 ---> Removed intermediate container 88753a6a2da7 ---> a008336ae395 Step 11/27 : RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 13 -mpi mpich -ue -ef openpmd ---> Running in 9ebc44dcf80f make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 26.04 LTS" NAME="Ubuntu" VERSION_ID="26.04" VERSION="26.04 (Resolute Raccoon)" VERSION_CODENAME=resolute ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=resolute LOGO=ubuntu-logo INFO: Using bash version 5.3.9(1)-release INFO: Found Python 3.14.4 BUILD_DEPS = always BUILD_DEPS_ONLY = yes BUILD_SHARED_LIBS = ON CP2K_BUILD_TYPE = Release CP2K_VERSION = psmp CRAY = no DEPS_BUILD_TYPE = Release GCC_VERSION = 13 GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 2 (packages are built by spack concurrently) NUM_PROCS = 32 (processes) Physical cores = 32 (host view) REBUILD_CP2K = no RUN_TEST = no USE_CACHE = folder USE_EXTERNALS = yes VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = PATH = /usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_FFTW3=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_OPENPMD=ON total used free shared buff/cache available Mem: 125Gi 2.6Gi 109Gi 40Mi 14Gi 123Gi Swap: 0B 0B 0B real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 515008 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 1048576 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) unlimited virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Installing Spack 1.1.1 Installing virtual environment for Python packages Installing boto3 module SPACK_CACHE = "gs://cp2k-spack-cache" spack-public [s ] https://mirror.spack.io Setting up spack cache Searching for GCC compilers ==> Available compilers -- gcc ubuntu26.04-x86_64 --------------------------------------- [e] gcc@15.2.0 [e] gcc@13.4.0 The newest GCC compiler version found by spack is gcc@15.2.0 INFO: PEXSI has been disabled because CUDA or GCC 15 is used # Spack environment file for an MPI parallel CP2K binary with all available dependencies # Edit this file with care because it is automatically changed by the make_cp2k.sh script spack: concretizer: unify: true config: connect_timeout: 30 install_tree: padded_length: 128 root: /opt/cp2k/spack/spack/opt/spack modules: prefix_inspections: bin: - PATH lib: - LD_LIBRARY_PATH lib64: - LD_LIBRARY_PATH packages: all: buildable: true prefer: - "~cuda" - "+fortran" - "+mpi" - "+mpi_f08" - "+openmp" - "+pic" - "~rocm" - "build_system=cmake" - "build_type=Release" cuda: buildable: false externals: - spec: cuda@12.9 prefix: /usr/local/cuda # Build tools mpi: require: - mpich mpich: require: - "~xpmem" # - "netmod=ofi" xpmem: require: - "xpmem@master ~kernel-module" # ScaLAPACK, LAPACK, BLAS blas: require: - openblas lapack: require: - openblas libxs: require: - "+fortran" libxsmm: require: - "blas=default" openblas: require: - "threads=openmp" - "build_system=makefile" scalapack: require: - netlib-scalapack # Libraries needed by CP2K adios2: require: - "~bzip2" cosma: require: - "~cuda ~gpu_direct" - "+scalapack" dbcsr: require: - "~examples" - "+openmp" - "smm=libxsmm" deepmdkit: require: - "+pytorch" dla-future: require: - "+scalapack" elpa: require: - "+openmp" fftw: require: - "+openmp" gauxc: require: - "+c" - "+fortran" - "+openmp" - "+skala" hdf5: require: - "+fortran" libfabric: require: - "~cuda" # - "fabrics=efa,ucx" libint: require: - "+fortran" libxc: require: - "~cuda" - "+kxc" mctc-lib: require: - "~openmp" openpmd-api: require: - "+adios2" pexsi: require: - "+fortran" py-torch: require: - "~cuda" - "~distributed" - "~kineto" - "~mkldnn" - "~rocm" - "~valgrind" sirius: require: - "~apps" - "+dftd3" - "+dlaf" - "+elpa" - "+fortran" - "+pugixml" - "+scalapack" - "+vdwxc" spla: require: - "+fortran" trexio: require: - "+hdf5" repos: builtin: commit: 036fc0544821e4e6911fc3df8e012285e374536c # 2026-05-19 specs: # Build tools - "cmake@3.27:" - "gcc@13" - "gmake@4.2:" - "mpich@5.0.1" - "ninja@1.13" # - "openmpi@5.0.10" - "python@3.11:" # CP2K - "adios2@2.12.0" - "cosma@2.8.4" - "dbcsr@2.9.1" - "deepmdkit@3.1.3" # - "dftd4@4.0.2" - "dla-future@0.10.0" - "dla-future-fortran@0.5.0" - "elpa@2026.02.001" - "fftw@3.3.11" - "gauxc@dev20260522" - "greenx@2.2" - "hdf5@2.1.0" - "libfabric@2.5.1" - "libfci@0.1.0" - "libint@2.13.1-cp2k-lmax-5" - "libsmeagol@1.2" - "libvdwxc@0.5.0" - "libvori@220621" - "libxc@7.0.0" - "libxs@20260605" - "libxsmm@1.17-cp2k" - "mimic-mcl@3.0.0" - "netlib-scalapack@2.2.3" - "openblas@0.3.33" - "openpmd-api@0.17.0" - "pace@2025.12.4.1" # - "pexsi@2.0.0" - "plumed@2.10.0" - "py-torch@2.12.0" - "sirius@7.11.1" - "spfft@1.1.1" - "spglib@2.7.0" - "spla@1.6.1" - "tblite@0.6.0" - "trexio@2.5.0" view: default: root: /opt/cp2k/spack/spack/opt/spack/view exclude: - curl - gcc-runtime - readline The Spack environment "cp2k_env" does NOT exist The Spack environment "cp2k_env" has been created The Spack environment "cp2k_env" has been activated ==> builtin: Updated sucessfully. ==> Added repo to config with name 'cp2k_dev'. [+] cp2k_dev v2.2 /opt/cp2k/tools/spack/spack_repo/cp2k_dev [+] builtin v2.2 /opt/cp2k/spack/cache/package_repos/fncqgg4/repos/spack_repo/builtin ==> The following specs have been detected on this system and added to /opt/cp2k/spack/spack/var/spack/environments/cp2k_env/spack.yaml -- no arch / no compilers --------------------------------------- autoconf@2.72 automake@1.18.1 cmake@4.2.3 diffutils@3.12 findutils@4.10.0 git@2.53.0 gmake@4.4.1 libtool@2.5.4 m4@1.4.21 openssl@3.5.5 perl@5.40.1 pkgconf@2.5.1 python@3.14.4 python@3.14.4 sed@4.9 tar@1.35 zlib@1.3.1 ==> Fetching https://ghcr.io/v2/spack/bootstrap-buildcache-v2.2/blobs/sha256:4ac45a72bdb315a04d86e82b836f362730b29d4e9d82d163ddf6051f9613cb80 ==> Fetching https://ghcr.io/v2/spack/bootstrap-buildcache-v2.2/blobs/sha256:a4af59b800b9b2691c77a5ae09bffd0be5690451d50c123ad0dff984fa255b7f ==> 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 39 specs: - sk2amrj adios2@2.12.0~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+sz3+xrootd+zfp build_system=cmake build_type=Release generator=make patches:=0fe8ecf platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - iw6fkgu ^c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c=gcc@13.4.0 - trfrm3j ^lizard@2.1 build_system=makefile platform=linux os=ubuntu26.04 target=zen2 %c=gcc@13.4.0 - 4qi2xm2 ^lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - sbgqngr ^snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - hy2c36x ^zstd@1.5.7~ipo~programs build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - qvsciy5 ^compiler-wrapper@1.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - 46d62be ^gcc-runtime@13.4.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 [e] ublhg65 ^glibc@2.43 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - o77fcab ^libcatalyst@2.1.0+fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - 2xibrhs ^conduit@0.9.6~adios+blt_find_mpi~caliper~doc~doxygen+examples+fortran+hdf5~hdf5_compat~ipo+mpi+parmetis~python+shared~silo+test+utilities~zfp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - wwjdxhg ^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=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - oozosle ^parmetis@4.0.3~gdb~int64~ipo+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - 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2zrizkp ^abseil-cpp@20260107.1~ipo+shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=ubuntu26.04 target=zen2 %cxx=gcc@13.4.0 [e] vsb26xx ^sed@4.9 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - o56bpev ^nlohmann-json@3.12.0~ipo+multiple_headers build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 [e] 7uentay ^pkgconf@2.5.1 build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - ps6fy6b ^pugixml@1.15~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - vzx4gzm ^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=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - lkvtgpf ^sz3@3.2.0~hdf5~ipo+mdz build_system=cmake build_type=Release commit=b3dab4018425803a55d8073dc55dade7fa46b7b4 generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - 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3xspmny ^py-packaging@26.2 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - ptf6whj ^py-pip@26.1 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - bzc7njn ^py-pybind11@3.0.2+ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu26.04 target=zen2 %cxx=gcc@13.4.0 - lxv5ljf ^py-scikit-build-core@0.12.2~pyproject build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - zvcyu7h ^py-pyyaml@6.0.3+libyaml build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - tugf5wu ^libyaml@0.2.5 build_system=autotools platform=linux os=ubuntu26.04 target=zen2 %c=gcc@13.4.0 - p3bamlj ^py-requests@2.33.1~socks build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - oh4dk5w ^py-certifi@2026.2.25 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - obusioa ^py-charset-normalizer@3.4.4 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - ntpyhd5 ^py-idna@3.11 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - c3nz2lt ^py-urllib3@2.6.3~brotli~socks build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - kvnder6 ^py-setuptools@79.0.1 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - yizdw7r ^py-six@1.17.0 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - hefqvhm ^py-sympy@1.14.0 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - 3yoej3i ^py-mpmath@1.3.0 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - z32wiss ^py-tqdm@4.67.3~notebook~telegram build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - hl7gyta ^py-setuptools-scm@8.2.1+toml build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 [e] t5xgxr5 ^git@2.53.0+man+nls+perl+subtree~tcltk build_system=autotools platform=linux os=ubuntu26.04 target=x86_64 - xylcd2k ^py-typing-extensions@4.15.0 build_system=python_pip platform=linux os=ubuntu26.04 target=zen2 - apjo4uh ^py-wheel@0.45.1 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - 57iviws ^python-venv@1.0 build_system=generic platform=linux os=ubuntu26.04 target=zen2 - cwyhi7x ^sleef@3.8~ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu26.04 target=zen2 %c=gcc@13.4.0 [e] irnsevj python@3.14.4+bz2+ctypes+dbm~debug~freethreading+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~static~tests~tkinter+uuid+zlib+zstd build_system=generic platform=linux os=ubuntu26.04 target=x86_64 - m52kj6h sirius@7.11.1~apps~cuda+dftd3~dftd4+dlaf+elpa+fortran~ipo~magma+memory_pool~nlcglib~nvtx+openmp~power_counter+profiler+pugixml~python~rocm+scalapack+shared~single_precision~tests~vcsqnm+vdwxc~wannier90 build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - nzqca6z ^fmt@11.0.2~ipo+pic~shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx=gcc@13.4.0 - hvyhz7u ^simple-dftd3@1.4.0~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@13.4.0 - ewy3dst ^mctc-lib@0.5.1~ipo~json~openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %fortran=gcc@13.4.0 - lge5xsz ^jonquil@0.3.0~ipo+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %fortran=gcc@13.4.0 - ygwiqlx ^mstore@0.3.0~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@13.4.0 - 5ji7shl ^toml-f@0.4.2~ipo+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %fortran=gcc@13.4.0 - ngeal4d spfft@1.1.1~cuda+fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - qt63t5d spglib@2.7.0+fortran~ipo+openmp+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - dvopmrj spla@1.6.1~cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,cxx,fortran=gcc@13.4.0 - zfhhz23 tblite@0.6.0~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@13.4.0 - tf3zhmp trexio@2.5.0+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu26.04 target=zen2 %c,fortran=gcc@13.4.0 [+] /usr (external cmake-4.2.3-fsd2gwswkl3cvjaokcqflm4lctkuqhtb) ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b9/b9dc1eef05d2923df5f0bffc6b7cb26a6e1b787190f7a705920fed7f04aae51c ==> Extracting compiler-wrapper-1.0-qvsciy5ipdjumpshsb6l5uirxlnwip2j from binary cache ==> compiler-wrapper: Successfully installed compiler-wrapper-1.0-qvsciy5ipdjumpshsb6l5uirxlnwip2j Search: 0.00s. Fetch: 0.48s. Install: 0.02s. Extract: 0.01s. Relocate: 0.01s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/compiler-wrapper-1.0-qvsciy5ipdjumpshsb6l5uirxlnwip2j ==> Installing compiler-wrapper-1.0-qvsciy5ipdjumpshsb6l5uirxlnwip2j [2/165] [+] /usr (external gcc-13.4.0-f62ri4njgdb54h6ieycivi7i2zu472pe) [+] /usr (external glibc-2.43-ublhg653t6lf7mxl3v7inh4inh2qp2l3) [+] /usr (external gmake-4.4.1-xl26rwghn3txpfjfeklsm3vj33smxvpk) [+] /usr (external autoconf-2.72-xncpx3prp7qmff6fj7ovbcqelsanhzlm) [+] /usr (external automake-1.18.1-br4hca6wkscuu5r5cmtefqp6caiin4bd) [+] /usr (external libtool-2.5.4-ntb6vokbi3pcwgp3b52t2c6wzsuhrdop) [+] /usr (external m4-1.4.21-fmmoc76okswntozw3xlmyitmyxulo3st) [+] /usr (external diffutils-3.12-3o2ihtuillwsav4umuzfabgpen74qqkl) [+] /usr (external pkgconf-2.5.1-7uentaywdv4oq5jv6f6jm7ubvz3slvbd) [+] /usr (external zlib-1.3.1-y7leb5v5e2iwstt6vnottkqbsdzmqm47) [+] /opt/cp2k/spack/venv (external python-3.14.4-irnsevjadrz3eoufwkd5wuixi3qfoqb7) [+] /usr (external git-2.53.0-t5xgxr5au6fvjudxbruy5m2vqbelxmec) [+] /usr (external findutils-4.10.0-mzfpaibyyy42bma2els4o5tttrt3pjk7) [+] /usr (external perl-5.40.1-ewf2p2h3pxwzb34e2a2lea4hlnmanx66) [+] /usr (external openssl-3.5.5-usybriylwoih7iw6cl2wllnvnox5wrn7) [+] /usr (external sed-4.9-vsb26xx3xuyzkpqjuqrozd6zp33n6ut3) ==> Fetching gs://cp2k-spack-cache/blobs/sha256/12/123e16bcca9adcbc7a7f98a8e6f28bd2adb12eccf715ff66c88c7f39eafa370b ==> Extracting gcc-runtime-13.4.0-46d62bepgz3erucdramkkiyw6yvtbu3n from binary cache ==> gcc-runtime: Successfully installed gcc-runtime-13.4.0-46d62bepgz3erucdramkkiyw6yvtbu3n Search: 0.00s. Fetch: 0.66s. Install: 0.35s. Extract: 0.34s. Relocate: 0.01s. Total: 1.00s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gcc-runtime-13.4.0-46d62bepgz3erucdramkkiyw6yvtbu3n ==> Installing gcc-runtime-13.4.0-46d62bepgz3erucdramkkiyw6yvtbu3n [19/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/17/17766b915f236318c8844e719f1a708a8cbd146948d166bbaa1ba2c35c49460d ==> Extracting util-macros-1.20.2-nna4yfxakldydb7wkpjnl4cz67dyv5yw from binary cache ==> util-macros: Successfully installed util-macros-1.20.2-nna4yfxakldydb7wkpjnl4cz67dyv5yw Search: 0.00s. Fetch: 0.30s. Install: 0.01s. Extract: 0.01s. Relocate: 0.00s. Total: 0.31s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/util-macros-1.20.2-nna4yfxakldydb7wkpjnl4cz67dyv5yw ==> Installing util-macros-1.20.2-nna4yfxakldydb7wkpjnl4cz67dyv5yw [20/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/07/07dc8ec2f6f9dd15781f32afb38ff37901df55b51db14025f367cf0d8aebe67b ==> Extracting python-venv-1.0-57iviwsr64zjwdz5dxnrfac3jkviun6p from binary cache ==> python-venv: Successfully installed python-venv-1.0-57iviwsr64zjwdz5dxnrfac3jkviun6p Search: 0.00s. Fetch: 0.31s. Install: 0.01s. Extract: 0.01s. Relocate: 0.00s. Total: 0.32s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/python-venv-1.0-57iviwsr64zjwdz5dxnrfac3jkviun6p ==> Installing python-venv-1.0-57iviwsr64zjwdz5dxnrfac3jkviun6p [21/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4c/4c4afb0d32e599d4ab239b47054c6a2cd2facfee9111629a0060805a4cfdb3e5 ==> Extracting fmt-11.0.2-nzqca6zhictzexcysxu3jylqzw4owecx from binary cache ==> fmt: Successfully installed fmt-11.0.2-nzqca6zhictzexcysxu3jylqzw4owecx Search: 0.00s. Fetch: 0.39s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.41s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fmt-11.0.2-nzqca6zhictzexcysxu3jylqzw4owecx ==> Installing fmt-11.0.2-nzqca6zhictzexcysxu3jylqzw4owecx [22/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ee/eeccc2db5dce52edf4e3e3ede776f94034b56ec1e7840345e62ebdbe077e5766 ==> Extracting yaml-cpp-0.8.0-p7vfsvgnr4d4b2b5bt5s6i3hgzgzo5m3 from binary cache ==> yaml-cpp: Successfully installed yaml-cpp-0.8.0-p7vfsvgnr4d4b2b5bt5s6i3hgzgzo5m3 Search: 0.00s. Fetch: 0.52s. Install: 0.02s. Extract: 0.02s. Relocate: 0.00s. Total: 0.55s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/yaml-cpp-0.8.0-p7vfsvgnr4d4b2b5bt5s6i3hgzgzo5m3 ==> Installing yaml-cpp-0.8.0-p7vfsvgnr4d4b2b5bt5s6i3hgzgzo5m3 [23/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fc/fc66076767caf0be7efee26a482c534d75445bd4e8b01035aee081ae21cea050 ==> Extracting xz-5.8.3-vvetgfxxp3wo3rolu436bygjt7v4frde from binary cache ==> xz: Successfully installed xz-5.8.3-vvetgfxxp3wo3rolu436bygjt7v4frde Search: 0.00s. Fetch: 0.42s. Install: 0.11s. Extract: 0.10s. Relocate: 0.00s. Total: 0.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xz-5.8.3-vvetgfxxp3wo3rolu436bygjt7v4frde ==> Installing xz-5.8.3-vvetgfxxp3wo3rolu436bygjt7v4frde [24/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3e/3e68a51d5d430010dd181e1c1928e558c768a0c63299cce362bb4a0afdda8eb9 ==> Extracting blt-0.7.2-6zc5rkvsxbywrimwrt5co3su3zwoigmf from binary cache ==> blt: Successfully installed blt-0.7.2-6zc5rkvsxbywrimwrt5co3su3zwoigmf Search: 0.00s. Fetch: 0.50s. Install: 0.15s. Extract: 0.14s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/blt-0.7.2-6zc5rkvsxbywrimwrt5co3su3zwoigmf ==> Installing blt-0.7.2-6zc5rkvsxbywrimwrt5co3su3zwoigmf [25/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/57/572fabb3aeb7d83001ef7b2519edb481fcc11b132cc55b1fe38c9370b1600cfd ==> Extracting libfabric-2.5.1-gv6x62letlv3w3h45qxxarj5b23es4lh from binary cache ==> libfabric: Successfully installed libfabric-2.5.1-gv6x62letlv3w3h45qxxarj5b23es4lh Search: 0.00s. Fetch: 0.42s. Install: 0.07s. Extract: 0.06s. Relocate: 0.00s. Total: 0.48s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libfabric-2.5.1-gv6x62letlv3w3h45qxxarj5b23es4lh ==> Installing libfabric-2.5.1-gv6x62letlv3w3h45qxxarj5b23es4lh [26/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b0/b07b3ed1ea9cdc97bd1d3dfd0f4bc2dd77111de331ae5daff441df0975290afd ==> Extracting libiconv-1.18-cerrlppxztugrx4iaedqdb4z6r2yyf74 from binary cache ==> libiconv: Successfully installed libiconv-1.18-cerrlppxztugrx4iaedqdb4z6r2yyf74 Search: 0.00s. Fetch: 0.50s. Install: 0.07s. Extract: 0.06s. Relocate: 0.00s. Total: 0.57s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libiconv-1.18-cerrlppxztugrx4iaedqdb4z6r2yyf74 ==> Installing libiconv-1.18-cerrlppxztugrx4iaedqdb4z6r2yyf74 [27/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/df/df2efbad37240e629a768f70ec38a67b845e7e865865edb3d6445580da701cc2 ==> Extracting gmp-6.3.0-x266fgtguggaf5zq2pkqja76hozuxkjt from binary cache ==> gmp: Successfully installed gmp-6.3.0-x266fgtguggaf5zq2pkqja76hozuxkjt Search: 0.00s. Fetch: 0.52s. Install: 0.03s. Extract: 0.03s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gmp-6.3.0-x266fgtguggaf5zq2pkqja76hozuxkjt ==> Installing gmp-6.3.0-x266fgtguggaf5zq2pkqja76hozuxkjt [28/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ce/ce728571abdadf8d3c67029f737468551eaa8a8ef63d518d4679ff1437111f0a ==> Extracting libxcrypt-4.5.2-ampja6mq7mzuldbdill26gor5jdd5cn4 from binary cache ==> libxcrypt: Successfully installed libxcrypt-4.5.2-ampja6mq7mzuldbdill26gor5jdd5cn4 Search: 0.00s. Fetch: 0.52s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.55s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxcrypt-4.5.2-ampja6mq7mzuldbdill26gor5jdd5cn4 ==> Installing libxcrypt-4.5.2-ampja6mq7mzuldbdill26gor5jdd5cn4 [29/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/49/492f237ed69f9099d83c46fa65eda68fd7bdb98949ced755a173c96d1450e6cd ==> Extracting ncurses-6.6-zssdnhrdbegym7ujtklnkhyuvphxeo6y from binary cache ==> ncurses: Successfully installed ncurses-6.6-zssdnhrdbegym7ujtklnkhyuvphxeo6y Search: 0.00s. Fetch: 0.55s. Install: 0.59s. Extract: 0.58s. Relocate: 0.01s. Total: 1.14s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/ncurses-6.6-zssdnhrdbegym7ujtklnkhyuvphxeo6y ==> Installing ncurses-6.6-zssdnhrdbegym7ujtklnkhyuvphxeo6y [30/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/66/668448767575db37bc0b0f109b46d9dc164834cb5d08d6432cdb39814ef7f94f ==> Extracting toml11-4.3.0-bt44yvfq5jnhgcn4f4lmxrukzhc5lp63 from binary cache ==> toml11: Successfully installed toml11-4.3.0-bt44yvfq5jnhgcn4f4lmxrukzhc5lp63 Search: 0.00s. Fetch: 0.38s. Install: 0.02s. Extract: 0.02s. Relocate: 0.00s. Total: 0.41s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/toml11-4.3.0-bt44yvfq5jnhgcn4f4lmxrukzhc5lp63 ==> Installing toml11-4.3.0-bt44yvfq5jnhgcn4f4lmxrukzhc5lp63 [31/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4e/4ebab2a7254421c931326536393141766db1f1de6db053d696145191f43e9491 ==> Extracting eigen-5.0.1-gcyf77u5ueojrn4ip5vippss4pbajwdf from binary cache ==> eigen: Successfully installed eigen-5.0.1-gcyf77u5ueojrn4ip5vippss4pbajwdf Search: 0.00s. Fetch: 0.47s. Install: 0.16s. Extract: 0.15s. Relocate: 0.00s. Total: 0.63s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/eigen-5.0.1-gcyf77u5ueojrn4ip5vippss4pbajwdf ==> Installing eigen-5.0.1-gcyf77u5ueojrn4ip5vippss4pbajwdf [32/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c4/c49f26962d2877165da1283dd741e62d9d74413389633037a809f3fbf2eaba0a ==> Extracting nasm-2.16.03-n5tqfgmajyuquwh3wdrc72tl3qu4or76 from binary cache ==> nasm: Successfully installed nasm-2.16.03-n5tqfgmajyuquwh3wdrc72tl3qu4or76 Search: 0.00s. Fetch: 0.40s. Install: 0.05s. Extract: 0.04s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nasm-2.16.03-n5tqfgmajyuquwh3wdrc72tl3qu4or76 ==> Installing nasm-2.16.03-n5tqfgmajyuquwh3wdrc72tl3qu4or76 [33/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d8/d83a76ade11a9c10a8d3f35dc634224adb570f19edf24693f14a08b6165ff223 ==> Extracting libxsmm-1.17-cp2k-3aokv7qbuuuiehanxvta5nhekwun7l3o from binary cache ==> libxsmm: Successfully installed libxsmm-1.17-cp2k-3aokv7qbuuuiehanxvta5nhekwun7l3o Search: 0.00s. Fetch: 0.43s. Install: 0.09s. Extract: 0.08s. Relocate: 0.00s. Total: 0.52s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxsmm-1.17-cp2k-3aokv7qbuuuiehanxvta5nhekwun7l3o ==> Installing libxsmm-1.17-cp2k-3aokv7qbuuuiehanxvta5nhekwun7l3o [34/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3d/3d5c718ae1ef2f60c7537a1b014e1e4fa75bbc7fc021bedf92604cb2e5dbb91f ==> Extracting nlohmann-json-3.12.0-o56bpevakqcocfto7sbk4qu52luze4ra from binary cache ==> nlohmann-json: Successfully installed nlohmann-json-3.12.0-o56bpevakqcocfto7sbk4qu52luze4ra Search: 0.00s. Fetch: 0.48s. Install: 0.02s. Extract: 0.02s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nlohmann-json-3.12.0-o56bpevakqcocfto7sbk4qu52luze4ra ==> Installing nlohmann-json-3.12.0-o56bpevakqcocfto7sbk4qu52luze4ra [35/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b2/b20e901ba620d09de48b2d16bf144da0587a7e70b4b4d98adb262b440c49ec58 ==> Extracting zfp-0.5.5-tm5udxhe5bdrj4nm3dbrjrj44sn3s7bc from binary cache ==> zfp: Successfully installed zfp-0.5.5-tm5udxhe5bdrj4nm3dbrjrj44sn3s7bc Search: 0.00s. Fetch: 0.41s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.44s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/zfp-0.5.5-tm5udxhe5bdrj4nm3dbrjrj44sn3s7bc ==> Installing zfp-0.5.5-tm5udxhe5bdrj4nm3dbrjrj44sn3s7bc [36/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9b/9b94848de054efe13768c70b540c8ce02fa9f974df1ccd46e22cb8342d121bf2 ==> Extracting bzip2-1.0.8-4c7cvklxrl6ziff7kzc7ivfzw7pboyz6 from binary cache ==> bzip2: Successfully installed bzip2-1.0.8-4c7cvklxrl6ziff7kzc7ivfzw7pboyz6 Search: 0.00s. Fetch: 0.48s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/bzip2-1.0.8-4c7cvklxrl6ziff7kzc7ivfzw7pboyz6 ==> Installing bzip2-1.0.8-4c7cvklxrl6ziff7kzc7ivfzw7pboyz6 [37/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ed/eda6bea12d98fadb0557a289bfad0ef2a2e42932bad5d8030d9e8fab574b3dc8 ==> Extracting spglib-2.7.0-qt63t5dfqvavypurcxw7pgozhpixtxvd from binary cache ==> spglib: Successfully installed spglib-2.7.0-qt63t5dfqvavypurcxw7pgozhpixtxvd Search: 0.00s. Fetch: 0.47s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.49s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spglib-2.7.0-qt63t5dfqvavypurcxw7pgozhpixtxvd ==> Installing spglib-2.7.0-qt63t5dfqvavypurcxw7pgozhpixtxvd [38/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/68/685851b595761427dfb43e76954320a680d3324731511999722819e12f857076 ==> Extracting util-linux-uuid-2.41-jyuy6rnlwl6xv27w5raztpkuj44dvwig from binary cache ==> util-linux-uuid: Successfully installed util-linux-uuid-2.41-jyuy6rnlwl6xv27w5raztpkuj44dvwig Search: 0.00s. Fetch: 0.49s. Install: 0.11s. Extract: 0.10s. Relocate: 0.00s. Total: 0.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/util-linux-uuid-2.41-jyuy6rnlwl6xv27w5raztpkuj44dvwig ==> Installing util-linux-uuid-2.41-jyuy6rnlwl6xv27w5raztpkuj44dvwig [39/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f6/f606186715551e60b75932a7ce49b1c878077b55076290a23305f8c82d262c78 ==> Extracting gsl-2.8-bwhfuzncqas4w4piqckec4hxtwjgcu2r from binary cache ==> gsl: Successfully installed gsl-2.8-bwhfuzncqas4w4piqckec4hxtwjgcu2r Search: 0.00s. Fetch: 0.56s. Install: 0.33s. Extract: 0.32s. Relocate: 0.00s. Total: 0.89s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gsl-2.8-bwhfuzncqas4w4piqckec4hxtwjgcu2r ==> Installing gsl-2.8-bwhfuzncqas4w4piqckec4hxtwjgcu2r [40/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d2/d2c784dcdd8424fa39fcd0d9180b8d1d44ba2b8c8807a5f9b1814a854cc1c3a6 ==> Extracting numactl-2.0.19-bihrrvhnsdes52ircovsxujbitvng3u6 from binary cache ==> numactl: Successfully installed numactl-2.0.19-bihrrvhnsdes52ircovsxujbitvng3u6 Search: 0.00s. Fetch: 0.47s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/numactl-2.0.19-bihrrvhnsdes52ircovsxujbitvng3u6 ==> Installing numactl-2.0.19-bihrrvhnsdes52ircovsxujbitvng3u6 [41/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a3/a3fa19fe24d7264eed3494373861854b1f780188daa2ccddf9d1e1cad3dd5172 ==> Extracting libyaml-0.2.5-tugf5wuvbz5v5xc6qsx2u6xqn4nlhzsg from binary cache ==> libyaml: Successfully installed libyaml-0.2.5-tugf5wuvbz5v5xc6qsx2u6xqn4nlhzsg Search: 0.00s. Fetch: 0.48s. Install: 0.02s. Extract: 0.02s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libyaml-0.2.5-tugf5wuvbz5v5xc6qsx2u6xqn4nlhzsg ==> Installing libyaml-0.2.5-tugf5wuvbz5v5xc6qsx2u6xqn4nlhzsg [42/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/83/8332732476cbaa97426186efb7e5d1f5c3635ee1de68493ac4f4454342cd2294 ==> Extracting metis-5.1.0-wwjdxhgwnorrnk4vootab5jihh5rplj6 from binary cache ==> metis: Successfully installed metis-5.1.0-wwjdxhgwnorrnk4vootab5jihh5rplj6 Search: 0.00s. Fetch: 0.46s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.49s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/metis-5.1.0-wwjdxhgwnorrnk4vootab5jihh5rplj6 ==> Installing metis-5.1.0-wwjdxhgwnorrnk4vootab5jihh5rplj6 [43/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/53/539d8b6f206a435a3a4e104a4911e8b2957cc569c76f2d8d9fb16041b4593a50 ==> Extracting lizard-2.1-trfrm3jxuqyjbj7mnroablocdmrmpqcq from binary cache ==> lizard: Successfully installed lizard-2.1-trfrm3jxuqyjbj7mnroablocdmrmpqcq Search: 0.00s. Fetch: 0.39s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.41s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lizard-2.1-trfrm3jxuqyjbj7mnroablocdmrmpqcq ==> Installing lizard-2.1-trfrm3jxuqyjbj7mnroablocdmrmpqcq [44/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e2ea300995fc0e28ec0c29e913d36aac246af65f8c67ef5617acbc88999405c6 ==> Extracting openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr from binary cache ==> openblas: Successfully installed openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr Search: 0.00s. Fetch: 0.66s. Install: 0.55s. Extract: 0.54s. Relocate: 0.01s. Total: 1.21s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr ==> Installing openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr [45/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/80/80e926113ea7d81cffd24633d8d81f338062f8a8e87a7c9c2a583c634018345b ==> Extracting toml-f-0.4.2-5ji7shl42h7pq35ztu7nknyj337a6mgk from binary cache ==> toml-f: Successfully installed toml-f-0.4.2-5ji7shl42h7pq35ztu7nknyj337a6mgk Search: 0.00s. Fetch: 0.45s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.48s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/toml-f-0.4.2-5ji7shl42h7pq35ztu7nknyj337a6mgk ==> Installing toml-f-0.4.2-5ji7shl42h7pq35ztu7nknyj337a6mgk [46/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/53/5373a1abd1663261b5bf53835ea17783c9beb6505a378f4906b8202b441ce1ba ==> Extracting re2c-4.4-m6v7scc5hv2yjennkvnfjuaf2l6s56xg from binary cache ==> re2c: Successfully installed re2c-4.4-m6v7scc5hv2yjennkvnfjuaf2l6s56xg Search: 0.00s. Fetch: 0.50s. Install: 0.16s. Extract: 0.14s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/re2c-4.4-m6v7scc5hv2yjennkvnfjuaf2l6s56xg ==> Installing re2c-4.4-m6v7scc5hv2yjennkvnfjuaf2l6s56xg [47/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a6/a6ed8520dfbc6894980bc5308c4ea713232a6bad2513e44716378fc9bff7d08e ==> Extracting libvori-220621-jfjqirebg5qxr5u2dgutj4ygtkttbroh from binary cache ==> libvori: Successfully installed libvori-220621-jfjqirebg5qxr5u2dgutj4ygtkttbroh Search: 0.00s. Fetch: 0.43s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.46s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvori-220621-jfjqirebg5qxr5u2dgutj4ygtkttbroh ==> Installing libvori-220621-jfjqirebg5qxr5u2dgutj4ygtkttbroh [48/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b1/b1836440fc234da6bc77b6b3e58e435f88fb0285b85fe0bc049cd02d55dfd897 ==> Extracting nghttp2-1.67.1-rmhmjcow7r6wbyvkhaxgolqdskzlvnqo from binary cache ==> nghttp2: Successfully installed nghttp2-1.67.1-rmhmjcow7r6wbyvkhaxgolqdskzlvnqo Search: 0.00s. Fetch: 0.47s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.51s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nghttp2-1.67.1-rmhmjcow7r6wbyvkhaxgolqdskzlvnqo ==> Installing nghttp2-1.67.1-rmhmjcow7r6wbyvkhaxgolqdskzlvnqo [49/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a7/a7b97a685e199ec7fac231a22813220f817fc401a2e9c4987c007cee8d3af5d0 ==> Extracting pace-2025.12.4.1-r4tk42uhg5uekvx6ro3urh4ng37dtwev from binary cache ==> pace: Successfully installed pace-2025.12.4.1-r4tk42uhg5uekvx6ro3urh4ng37dtwev Search: 0.00s. Fetch: 0.44s. Install: 0.06s. Extract: 0.05s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pace-2025.12.4.1-r4tk42uhg5uekvx6ro3urh4ng37dtwev ==> Installing pace-2025.12.4.1-r4tk42uhg5uekvx6ro3urh4ng37dtwev [50/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/db/dbae86bc083f412db81dfccc3e02c5eab14459e6313c4308d397388905e8f888 ==> Extracting zstd-1.5.7-hy2c36xeptlrwp4n4vg6tylukyhojtqc from binary cache ==> zstd: Successfully installed zstd-1.5.7-hy2c36xeptlrwp4n4vg6tylukyhojtqc Search: 0.00s. Fetch: 0.40s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/zstd-1.5.7-hy2c36xeptlrwp4n4vg6tylukyhojtqc ==> Installing zstd-1.5.7-hy2c36xeptlrwp4n4vg6tylukyhojtqc [51/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/04/04a8ac53097af3892dfd26d44b45e59331d99c83fef22d7eee6708492d4362a0 ==> Extracting libpng-1.6.58-adz65qjrcuilymqunsrplkq7vcfkihuq from binary cache ==> libpng: Successfully installed libpng-1.6.58-adz65qjrcuilymqunsrplkq7vcfkihuq Search: 0.00s. Fetch: 0.49s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.52s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libpng-1.6.58-adz65qjrcuilymqunsrplkq7vcfkihuq ==> Installing libpng-1.6.58-adz65qjrcuilymqunsrplkq7vcfkihuq [52/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/82/828613f2331b5d77eaaba0d7e36b83c8985c22321bf80d02c28c3f8d7f903d95 ==> Extracting abseil-cpp-20260107.1-2zrizkp7upobdnu2clfu5pzxr2cueckz from binary cache ==> abseil-cpp: Successfully installed abseil-cpp-20260107.1-2zrizkp7upobdnu2clfu5pzxr2cueckz Search: 0.00s. Fetch: 0.45s. Install: 0.20s. Extract: 0.17s. Relocate: 0.02s. Total: 0.65s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/abseil-cpp-20260107.1-2zrizkp7upobdnu2clfu5pzxr2cueckz ==> Installing abseil-cpp-20260107.1-2zrizkp7upobdnu2clfu5pzxr2cueckz [53/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/62/62e47613f6fa2ac09e9df285b8b0527f2be17bd3872af2ecbd9c2f49a638536c ==> Extracting mimalloc-3.2.8-d4v3vghhh5nlwvffql5ot4zx5ui2fpx7 from binary cache ==> mimalloc: Successfully installed mimalloc-3.2.8-d4v3vghhh5nlwvffql5ot4zx5ui2fpx7 Search: 0.00s. Fetch: 0.39s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.41s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mimalloc-3.2.8-d4v3vghhh5nlwvffql5ot4zx5ui2fpx7 ==> Installing mimalloc-3.2.8-d4v3vghhh5nlwvffql5ot4zx5ui2fpx7 [54/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a2/a21ec47e7d2ed7b361b15429585f4a09c5ce7159d40f4e5568c6ba1bf0726767 ==> Extracting pugixml-1.15-ps6fy6bmdx336cj2xxl3owbbs3ycw2wn from binary cache ==> pugixml: Successfully installed pugixml-1.15-ps6fy6bmdx336cj2xxl3owbbs3ycw2wn Search: 0.00s. Fetch: 0.43s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pugixml-1.15-ps6fy6bmdx336cj2xxl3owbbs3ycw2wn ==> Installing pugixml-1.15-ps6fy6bmdx336cj2xxl3owbbs3ycw2wn [55/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/83/830a8a8ebfaaf549b854ba190cc36f700a1a97dfa7418bc1ce227cbd744f60e0 ==> Extracting lzo-2.10-myhvyvu4gi54s3muca7af5jqk4r6b4em from binary cache ==> lzo: Successfully installed lzo-2.10-myhvyvu4gi54s3muca7af5jqk4r6b4em Search: 0.00s. Fetch: 0.41s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.44s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lzo-2.10-myhvyvu4gi54s3muca7af5jqk4r6b4em ==> Installing lzo-2.10-myhvyvu4gi54s3muca7af5jqk4r6b4em [56/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/10/106c99797b4b70244054cfdbec9d5581b7b21fc6486f02ff412f8e25a4945dc4 ==> Extracting lz4-1.10.0-4qi2xm2x5u7vgb54wofszl7htedef5c5 from binary cache ==> lz4: Successfully installed lz4-1.10.0-4qi2xm2x5u7vgb54wofszl7htedef5c5 Search: 0.00s. Fetch: 0.43s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.46s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lz4-1.10.0-4qi2xm2x5u7vgb54wofszl7htedef5c5 ==> Installing lz4-1.10.0-4qi2xm2x5u7vgb54wofszl7htedef5c5 [57/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/24/24d02a04fc894542bc6dca465c1be37f5f770be4353a7130e6f802c6b6afb468 ==> Extracting yasm-1.3.0-navprvmkx3ms5ap7lsioclj77btknlpm from binary cache ==> yasm: Successfully installed yasm-1.3.0-navprvmkx3ms5ap7lsioclj77btknlpm Search: 0.00s. Fetch: 0.48s. Install: 0.13s. Extract: 0.12s. Relocate: 0.00s. Total: 0.62s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/yasm-1.3.0-navprvmkx3ms5ap7lsioclj77btknlpm ==> Installing yasm-1.3.0-navprvmkx3ms5ap7lsioclj77btknlpm [58/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/bc/bc1a90dedf6d462721f460a8bf2f7671dcc5b5254abd8c9f4adc695ebb490084 ==> Extracting libffi-3.5.2-fqyf6h7bxesiiod5toe62vbsiftwaifa from binary cache ==> libffi: Successfully installed libffi-3.5.2-fqyf6h7bxesiiod5toe62vbsiftwaifa Search: 0.00s. Fetch: 0.43s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libffi-3.5.2-fqyf6h7bxesiiod5toe62vbsiftwaifa ==> Installing libffi-3.5.2-fqyf6h7bxesiiod5toe62vbsiftwaifa [59/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fb/fbdf765cd8322a4c187879e5e7f7e3616333792fa5c7e4863a644aa7641777aa ==> Extracting snappy-1.2.1-sbgqngrhcdcek2hrp3cqeepdyhu4ojs5 from binary cache ==> snappy: Successfully installed snappy-1.2.1-sbgqngrhcdcek2hrp3cqeepdyhu4ojs5 Search: 0.00s. Fetch: 0.36s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/snappy-1.2.1-sbgqngrhcdcek2hrp3cqeepdyhu4ojs5 ==> Installing snappy-1.2.1-sbgqngrhcdcek2hrp3cqeepdyhu4ojs5 [60/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8c/8cb5a5548a80945301721cf481080706b2aea5fa45dc52e65919a039236a7af8 ==> Extracting libpciaccess-0.17-ouunpt6vbwitaftpzjgra3idqzpubiat from binary cache ==> libpciaccess: Successfully installed libpciaccess-0.17-ouunpt6vbwitaftpzjgra3idqzpubiat Search: 0.00s. Fetch: 0.45s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.47s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libpciaccess-0.17-ouunpt6vbwitaftpzjgra3idqzpubiat ==> Installing libpciaccess-0.17-ouunpt6vbwitaftpzjgra3idqzpubiat [61/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e2987cc6d8904b44de18abcb31d5284bd73d718d0f5b967faf9820b8b074d0da ==> Extracting py-pip-26.1-ptf6whjcp6pfhc7c3mtm4mwma4rajsmq from binary cache ==> py-pip: Successfully installed py-pip-26.1-ptf6whjcp6pfhc7c3mtm4mwma4rajsmq Search: 0.00s. Fetch: 0.34s. Install: 0.24s. Extract: 0.23s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pip-26.1-ptf6whjcp6pfhc7c3mtm4mwma4rajsmq ==> Installing py-pip-26.1-ptf6whjcp6pfhc7c3mtm4mwma4rajsmq [62/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b2/b272c95797ff9f50ed5ac4d753c0ee00cba09bc46c84e277b33a0137cc56d832 ==> Extracting spdlog-1.15.0-mvz52at4n7dgmcykcqncbehmttai3u4e from binary cache ==> spdlog: Successfully installed spdlog-1.15.0-mvz52at4n7dgmcykcqncbehmttai3u4e Search: 0.00s. Fetch: 0.38s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.42s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spdlog-1.15.0-mvz52at4n7dgmcykcqncbehmttai3u4e ==> Installing spdlog-1.15.0-mvz52at4n7dgmcykcqncbehmttai3u4e [63/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fd/fd2bbf95c5793415f36d4b531a3053967f2c816e8257e180b524a10df786adbd ==> Extracting libxml2-2.15.3-cy5xokpxyusxrdhgiars5ninwqtvst5g from binary cache ==> libxml2: Successfully installed libxml2-2.15.3-cy5xokpxyusxrdhgiars5ninwqtvst5g Search: 0.00s. Fetch: 0.38s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.42s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxml2-2.15.3-cy5xokpxyusxrdhgiars5ninwqtvst5g ==> Installing libxml2-2.15.3-cy5xokpxyusxrdhgiars5ninwqtvst5g [64/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b1/b13afe0d7b31dd0bae6b68e5b9a2f422d096d48e77108910e59926983483a494 ==> Extracting camp-2025.12.0-repahcfory7w6zagzkzuljxs3w5zexhb from binary cache ==> camp: Successfully installed camp-2025.12.0-repahcfory7w6zagzkzuljxs3w5zexhb Search: 0.00s. Fetch: 0.39s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.41s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/camp-2025.12.0-repahcfory7w6zagzkzuljxs3w5zexhb ==> Installing camp-2025.12.0-repahcfory7w6zagzkzuljxs3w5zexhb [65/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/79/791d81bc6ea53445b85a110d61d75f787ec7db20272172d6295768b112e63610 ==> Extracting readline-8.3-mntlxvpqqxij3t3m6zxkvjlyk3k644ou from binary cache ==> readline: Successfully installed readline-8.3-mntlxvpqqxij3t3m6zxkvjlyk3k644ou Search: 0.00s. Fetch: 0.46s. Install: 0.06s. Extract: 0.05s. Relocate: 0.00s. Total: 0.52s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/readline-8.3-mntlxvpqqxij3t3m6zxkvjlyk3k644ou ==> Installing readline-8.3-mntlxvpqqxij3t3m6zxkvjlyk3k644ou [66/165] ==> No binary for libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfxyu found: installing from source ==> No patches needed for libxs ==> libxs: Executing phase: 'cmake' ==> libxs: Executing phase: 'build' ==> libxs: Executing phase: 'install' ==> Pushed libxs@20260605/wcc4qhn ==> libxs: Pushed to build cache: 'local-cache' ==> libxs: Successfully installed libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfxyu Stage: 12.29s. Cmake: 0.80s. Build: 3.53s. Install: 0.12s. Post-install: 0.50s. Total: 18.11s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfxyu ==> Installing libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfxyu [67/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/20/2052e530772337b2d0b2420a87cb979fdf8e70ccff9b85d7c7487decd6ba805f ==> Extracting greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb from binary cache ==> greenx: Successfully installed greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb Search: 0.00s. Fetch: 0.44s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.48s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb ==> Installing greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb [68/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/44/4423c44dfee6187fe26c4499aeb9b624274cc4f79bcad66c205974bc880ff6b4 ==> Extracting libfci-0.1.0-ofj6p3fgy3d5tt6h5nbfrujlhdy2y7gp from binary cache ==> libfci: Successfully installed libfci-0.1.0-ofj6p3fgy3d5tt6h5nbfrujlhdy2y7gp Search: 0.00s. Fetch: 0.42s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.44s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libfci-0.1.0-ofj6p3fgy3d5tt6h5nbfrujlhdy2y7gp ==> Installing libfci-0.1.0-ofj6p3fgy3d5tt6h5nbfrujlhdy2y7gp [69/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/87/879b83b5180de41ae54ab3097bb8c2da99e801190410b7668efd72cb8c325db1 ==> Extracting blaspp-2025.05.28-weboamrfblqrvtmfqhswucqj5rh6ejt4 from binary cache ==> blaspp: Successfully installed blaspp-2025.05.28-weboamrfblqrvtmfqhswucqj5rh6ejt4 Search: 0.00s. Fetch: 0.48s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.51s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/blaspp-2025.05.28-weboamrfblqrvtmfqhswucqj5rh6ejt4 ==> Installing blaspp-2025.05.28-weboamrfblqrvtmfqhswucqj5rh6ejt4 [70/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4b/4b4c4f9a338ffd7b2f3010a3ae8e66779d3e50f84a62b693733c93effe7461c9 ==> Extracting tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr from binary cache ==> tblite: Successfully installed tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr Search: 0.00s. Fetch: 0.62s. Install: 0.30s. Extract: 0.28s. Relocate: 0.01s. Total: 0.92s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr ==> Installing tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr [71/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a6/a635c422ee427784d8b639ac3eac0b12cd2c378e976e31739622b0b7db3609fc ==> Extracting jonquil-0.3.0-lge5xsz37yv3bx3xkd72dkjylzemlsiu from binary cache ==> jonquil: Successfully installed jonquil-0.3.0-lge5xsz37yv3bx3xkd72dkjylzemlsiu Search: 0.00s. Fetch: 0.42s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.44s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/jonquil-0.3.0-lge5xsz37yv3bx3xkd72dkjylzemlsiu ==> Installing jonquil-0.3.0-lge5xsz37yv3bx3xkd72dkjylzemlsiu [72/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/80/8033f2570544a22dd69d0645c1f07cf07803f967daa8fda2e75cfb00cc853724 ==> Extracting ninja-1.13.2-pqzhzkgq5dfrzy5yu5i6emcgkxwwx7wd from binary cache ==> ninja: Successfully installed ninja-1.13.2-pqzhzkgq5dfrzy5yu5i6emcgkxwwx7wd Search: 0.00s. Fetch: 0.57s. Install: 0.10s. Extract: 0.08s. Relocate: 0.00s. Total: 0.66s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/ninja-1.13.2-pqzhzkgq5dfrzy5yu5i6emcgkxwwx7wd ==> Installing ninja-1.13.2-pqzhzkgq5dfrzy5yu5i6emcgkxwwx7wd [73/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f3/f38bbe4d64fb67a8d359ce454d8b5358b36dcb8f57c037f75825bc34e4e23b9a ==> Extracting curl-8.20.0-w7a7kpljczdi4gg33r5mblxhssjgkomh from binary cache ==> curl: Successfully installed curl-8.20.0-w7a7kpljczdi4gg33r5mblxhssjgkomh Search: 0.00s. Fetch: 0.43s. Install: 0.07s. Extract: 0.05s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/curl-8.20.0-w7a7kpljczdi4gg33r5mblxhssjgkomh ==> Installing curl-8.20.0-w7a7kpljczdi4gg33r5mblxhssjgkomh [74/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7a/7ae41d3f81a3aab4c1e75273f7a996feab9f1ec72fc5e96aff7380807f2b656c ==> Extracting sz-2.1.12.5-vzx4gzmgeb4mvnslb6n2gse3pehn2b4f from binary cache ==> sz: Successfully installed sz-2.1.12.5-vzx4gzmgeb4mvnslb6n2gse3pehn2b4f Search: 0.00s. Fetch: 0.42s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.46s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sz-2.1.12.5-vzx4gzmgeb4mvnslb6n2gse3pehn2b4f ==> Installing sz-2.1.12.5-vzx4gzmgeb4mvnslb6n2gse3pehn2b4f [75/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/45/45819e936519cce06b1f81d901dd65256869e1aadc81226689bfe64daad05dbd ==> Extracting binutils-2.46.0-qcrxxhlxobrcbvx6miuwrhfhdoolwdvw from binary cache ==> binutils: Successfully installed binutils-2.46.0-qcrxxhlxobrcbvx6miuwrhfhdoolwdvw Search: 0.00s. Fetch: 0.54s. Install: 0.12s. Extract: 0.10s. Relocate: 0.00s. Total: 0.66s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/binutils-2.46.0-qcrxxhlxobrcbvx6miuwrhfhdoolwdvw ==> Installing binutils-2.46.0-qcrxxhlxobrcbvx6miuwrhfhdoolwdvw [76/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/85/857da63a5f97134d65136ede753ef331a70412ef5a06f9fca216db571d29f712 ==> Extracting sz3-3.2.0-lkvtgpfiqjfxexl5qqizggb253tsxpp5 from binary cache ==> sz3: Successfully installed sz3-3.2.0-lkvtgpfiqjfxexl5qqizggb253tsxpp5 Search: 0.00s. Fetch: 0.70s. Install: 0.34s. Extract: 0.24s. Relocate: 0.01s. Total: 1.03s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sz3-3.2.0-lkvtgpfiqjfxexl5qqizggb253tsxpp5 ==> Installing sz3-3.2.0-lkvtgpfiqjfxexl5qqizggb253tsxpp5 [77/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4a/4af6a1b3f9dfed4979204ce541ace02fe7890b3b0fdc23a4abfe12d311537873 ==> Extracting protobuf-34.0-mvbdnejgx5hzi4cymxhjyirlckllgvvl from binary cache ==> protobuf: Successfully installed protobuf-34.0-mvbdnejgx5hzi4cymxhjyirlckllgvvl Search: 0.00s. Fetch: 0.50s. Install: 0.20s. Extract: 0.19s. Relocate: 0.00s. Total: 0.70s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/protobuf-34.0-mvbdnejgx5hzi4cymxhjyirlckllgvvl ==> Installing protobuf-34.0-mvbdnejgx5hzi4cymxhjyirlckllgvvl [78/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/07/070ef1c956d04c8e21693eccbb5ceabe997deefe27a5f431832b4530aa62f34f ==> Extracting isa-l-2.31.1-fknibqjskhzhghuqe2fwgacdhubgro5a from binary cache ==> isa-l: Successfully installed isa-l-2.31.1-fknibqjskhzhghuqe2fwgacdhubgro5a Search: 0.00s. Fetch: 0.40s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.44s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/isa-l-2.31.1-fknibqjskhzhghuqe2fwgacdhubgro5a ==> Installing isa-l-2.31.1-fknibqjskhzhghuqe2fwgacdhubgro5a [79/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ab/ab945d869b9f534339f63ff6fa7315eb68139426cc44ea1218650bb77ed7805b ==> Extracting c-blosc2-2.15.1-iw6fkgu3icnndur7kzpzlz2kc3rqenm3 from binary cache ==> c-blosc2: Successfully installed c-blosc2-2.15.1-iw6fkgu3icnndur7kzpzlz2kc3rqenm3 Search: 0.00s. Fetch: 0.41s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/c-blosc2-2.15.1-iw6fkgu3icnndur7kzpzlz2kc3rqenm3 ==> Installing c-blosc2-2.15.1-iw6fkgu3icnndur7kzpzlz2kc3rqenm3 [80/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/df/df701fd73d8a80a9f6c7058d4a49861a5b7002502df485cab1d54b4d03cbc4fb ==> Extracting py-wheel-0.45.1-apjo4uhziujaqwnasihyqmwpw63ny6ub from binary cache ==> py-wheel: Successfully installed py-wheel-0.45.1-apjo4uhziujaqwnasihyqmwpw63ny6ub Search: 0.00s. Fetch: 0.34s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-wheel-0.45.1-apjo4uhziujaqwnasihyqmwpw63ny6ub ==> Installing py-wheel-0.45.1-apjo4uhziujaqwnasihyqmwpw63ny6ub [81/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cf/cf0cf11c6ad2386da6b59b36610927063524d1d503306e1c8c402e356ab5963b ==> Extracting py-setuptools-79.0.1-kvnder6u5bvs4a3guxl6yherhlztnjtf from binary cache ==> py-setuptools: Successfully installed py-setuptools-79.0.1-kvnder6u5bvs4a3guxl6yherhlztnjtf Search: 0.00s. Fetch: 0.33s. Install: 0.22s. Extract: 0.21s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-79.0.1-kvnder6u5bvs4a3guxl6yherhlztnjtf ==> Installing py-setuptools-79.0.1-kvnder6u5bvs4a3guxl6yherhlztnjtf [82/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b2/b21334743353a789c826cf846a0101b3c83abf29b02aea8c92b63ec395acf187 ==> Extracting libarchive-3.8.5-xatbuvtjz7vohwjo643tyxts366gb2nx from binary cache ==> libarchive: Successfully installed libarchive-3.8.5-xatbuvtjz7vohwjo643tyxts366gb2nx Search: 0.00s. Fetch: 0.47s. Install: 0.14s. Extract: 0.12s. Relocate: 0.00s. Total: 0.61s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libarchive-3.8.5-xatbuvtjz7vohwjo643tyxts366gb2nx ==> Installing libarchive-3.8.5-xatbuvtjz7vohwjo643tyxts366gb2nx [83/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/2b/2bc62cf1c74b1d07f0651ab457c99877eb4539bdf332cde5a432e3a478f24e87 ==> Extracting hwloc-2.13.0-ifiz7n5ph7kdg4lpzqhpkhkph6kwvd6p from binary cache ==> hwloc: Successfully installed hwloc-2.13.0-ifiz7n5ph7kdg4lpzqhpkhkph6kwvd6p Search: 0.00s. Fetch: 0.73s. Install: 0.18s. Extract: 0.16s. Relocate: 0.00s. Total: 0.91s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hwloc-2.13.0-ifiz7n5ph7kdg4lpzqhpkhkph6kwvd6p ==> Installing hwloc-2.13.0-ifiz7n5ph7kdg4lpzqhpkhkph6kwvd6p [84/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/83/83e6c1d83d178efdc6b360c1e7ace0e9a4bacf3f848d313b90c9ce0c3d5c0e16 ==> Extracting lapackpp-2025.05.28-pid6s4yjltowiy5v3kqni365o2ab7fea from binary cache ==> lapackpp: Successfully installed lapackpp-2025.05.28-pid6s4yjltowiy5v3kqni365o2ab7fea Search: 0.00s. Fetch: 0.41s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lapackpp-2025.05.28-pid6s4yjltowiy5v3kqni365o2ab7fea ==> Installing lapackpp-2025.05.28-pid6s4yjltowiy5v3kqni365o2ab7fea [85/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ad/ad80316eca306051c351034cb06c9c3635999a20ef19494a9a4597228347dd71 ==> Extracting mctc-lib-0.5.1-ewy3dstxp2aofjq73pjyun52jncwwb4l from binary cache ==> mctc-lib: Successfully installed mctc-lib-0.5.1-ewy3dstxp2aofjq73pjyun52jncwwb4l Search: 0.00s. Fetch: 0.39s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.43s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mctc-lib-0.5.1-ewy3dstxp2aofjq73pjyun52jncwwb4l ==> Installing mctc-lib-0.5.1-ewy3dstxp2aofjq73pjyun52jncwwb4l [86/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f4/f4d1c4a72662fc1984adb0697e9d4b1a9e064aa193f4fc92ce615f37576eddb2 ==> Extracting cpuinfo-2025-11-14-y6sco4wqpjald3gvj2b6ccx4xpqxppbt from binary cache ==> cpuinfo: Successfully installed cpuinfo-2025-11-14-y6sco4wqpjald3gvj2b6ccx4xpqxppbt Search: 0.00s. Fetch: 0.39s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.42s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cpuinfo-2025-11-14-y6sco4wqpjald3gvj2b6ccx4xpqxppbt ==> Installing cpuinfo-2025-11-14-y6sco4wqpjald3gvj2b6ccx4xpqxppbt [87/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8f/8f4c3c2c4d496e3402f5b24479ac18e45a024ebf3b48c197554d171b4d4b1f15 ==> Extracting fxdiv-2020-04-17-t35jcnklwqkf6tzmi3bplhixqes356nz from binary cache ==> fxdiv: Successfully installed fxdiv-2020-04-17-t35jcnklwqkf6tzmi3bplhixqes356nz Search: 0.00s. Fetch: 0.38s. Install: 0.02s. Extract: 0.00s. Relocate: 0.00s. Total: 0.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fxdiv-2020-04-17-t35jcnklwqkf6tzmi3bplhixqes356nz ==> Installing fxdiv-2020-04-17-t35jcnklwqkf6tzmi3bplhixqes356nz [88/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/af/afc40203fbf7d4a7ca82acc49b1a3b7d56c9b85e15a1be27e7ef00b9f9b0b9de ==> Extracting fp16-2020-05-14-2lz6jqyr5rqary3jzhmian2rgk5ucp4r from binary cache ==> fp16: Successfully installed fp16-2020-05-14-2lz6jqyr5rqary3jzhmian2rgk5ucp4r Search: 0.00s. Fetch: 0.45s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.47s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fp16-2020-05-14-2lz6jqyr5rqary3jzhmian2rgk5ucp4r ==> Installing fp16-2020-05-14-2lz6jqyr5rqary3jzhmian2rgk5ucp4r [89/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c3/c3fc63c4624828b09b204824c5ffe67540f950ee29180f7b3ce5e38ce4cd6c8f ==> Extracting libxc-7.0.0-354kvaegjyjspbxgbvbdv74adoen3gne from binary cache ==> libxc: Successfully installed libxc-7.0.0-354kvaegjyjspbxgbvbdv74adoen3gne Search: 0.00s. Fetch: 0.72s. Install: 0.61s. Extract: 0.59s. Relocate: 0.01s. Total: 1.33s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxc-7.0.0-354kvaegjyjspbxgbvbdv74adoen3gne ==> Installing libxc-7.0.0-354kvaegjyjspbxgbvbdv74adoen3gne [90/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1b/1b939f57c8d1d4ee824362de9376d0329697f9854bcf22218d35dc3fb6107919 ==> Extracting pthreadpool-2023-08-29-z5kst2il4dln47iulsfsmxfiqoqa4smk from binary cache ==> pthreadpool: Successfully installed pthreadpool-2023-08-29-z5kst2il4dln47iulsfsmxfiqoqa4smk Search: 0.00s. Fetch: 0.37s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pthreadpool-2023-08-29-z5kst2il4dln47iulsfsmxfiqoqa4smk ==> Installing pthreadpool-2023-08-29-z5kst2il4dln47iulsfsmxfiqoqa4smk [91/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f5/f5950bf77f55080da4d0775df256d45de10cf121dd00dfe9fd840b7748607f37 ==> Extracting integratorxx-1.0.0-vju6gkhnttefgx5y77aurhq7weaybh2y from binary cache ==> integratorxx: Successfully installed integratorxx-1.0.0-vju6gkhnttefgx5y77aurhq7weaybh2y Search: 0.00s. Fetch: 0.89s. Install: 0.56s. Extract: 0.54s. Relocate: 0.01s. Total: 1.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/integratorxx-1.0.0-vju6gkhnttefgx5y77aurhq7weaybh2y ==> Installing integratorxx-1.0.0-vju6gkhnttefgx5y77aurhq7weaybh2y [92/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/76/760a7c1ca937faa93fc387ff1c915d80980f1ee3eeeaa29c68ba929af74db9fb ==> Extracting psimd-2020-05-17-66fleu2tcv4cgkbc7vfvewzedmqecksu from binary cache ==> psimd: Successfully installed psimd-2020-05-17-66fleu2tcv4cgkbc7vfvewzedmqecksu Search: 0.00s. Fetch: 0.41s. Install: 0.02s. Extract: 0.00s. Relocate: 0.00s. Total: 0.43s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/psimd-2020-05-17-66fleu2tcv4cgkbc7vfvewzedmqecksu ==> Installing psimd-2020-05-17-66fleu2tcv4cgkbc7vfvewzedmqecksu [93/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f1/f1fcab8b8bd75cd261c0ef5bb38594acc33409d661b3a5b8357bdb94737c1493 ==> Extracting sleef-3.8-cwyhi7xz3i2rcdlpymn5abyvz4sax2ve from binary cache ==> sleef: Successfully installed sleef-3.8-cwyhi7xz3i2rcdlpymn5abyvz4sax2ve Search: 0.00s. Fetch: 0.42s. Install: 0.06s. Extract: 0.04s. Relocate: 0.00s. Total: 0.48s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sleef-3.8-cwyhi7xz3i2rcdlpymn5abyvz4sax2ve ==> Installing sleef-3.8-cwyhi7xz3i2rcdlpymn5abyvz4sax2ve [94/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c4/c41c4c58a1231cd22f6ed58609fc1043a2d1be5a55dc41d4c8984f3b5d5a6546 ==> Extracting xrootd-5.9.2-or3m4lf2xwthedr5lzhkhvue5a5tgk3v from binary cache ==> xrootd: Successfully installed xrootd-5.9.2-or3m4lf2xwthedr5lzhkhvue5a5tgk3v Search: 0.00s. Fetch: 0.56s. Install: 0.21s. Extract: 0.19s. Relocate: 0.01s. Total: 0.77s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xrootd-5.9.2-or3m4lf2xwthedr5lzhkhvue5a5tgk3v ==> Installing xrootd-5.9.2-or3m4lf2xwthedr5lzhkhvue5a5tgk3v [95/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/93/93bb7d3908616396aec5ebb6231db396ff4eb5ad8b737c2a63f3aca44283b52a ==> Extracting py-flit-core-3.12.0-gjvcy6vqtl7qy3rd7xtydugfljfahtmi from binary cache ==> py-flit-core: Successfully installed py-flit-core-3.12.0-gjvcy6vqtl7qy3rd7xtydugfljfahtmi Search: 0.00s. Fetch: 0.30s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.32s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-flit-core-3.12.0-gjvcy6vqtl7qy3rd7xtydugfljfahtmi ==> Installing py-flit-core-3.12.0-gjvcy6vqtl7qy3rd7xtydugfljfahtmi [96/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c2/c209875bbebd81b7ce529cbb0daf0a7ab5c7df13b59aa67c76852b5b9cc0851d ==> Extracting py-certifi-2026.2.25-oh4dk5wgzjcttgxwteymtjj46ex2e7lq from binary cache ==> py-certifi: Successfully installed py-certifi-2026.2.25-oh4dk5wgzjcttgxwteymtjj46ex2e7lq Search: 0.00s. Fetch: 0.33s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.36s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-certifi-2026.2.25-oh4dk5wgzjcttgxwteymtjj46ex2e7lq ==> Installing py-certifi-2026.2.25-oh4dk5wgzjcttgxwteymtjj46ex2e7lq [97/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/81/81bd4d55b75cd7256c0965fd333d76acc249e84de435f8fee0bb348422d991c6 ==> Extracting py-charset-normalizer-3.4.4-obusioaaun7gzdo7t6omsr5erkcvuiio from binary cache ==> py-charset-normalizer: Successfully installed py-charset-normalizer-3.4.4-obusioaaun7gzdo7t6omsr5erkcvuiio Search: 0.00s. Fetch: 0.33s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.36s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-charset-normalizer-3.4.4-obusioaaun7gzdo7t6omsr5erkcvuiio ==> Installing py-charset-normalizer-3.4.4-obusioaaun7gzdo7t6omsr5erkcvuiio [98/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4c/4c1e62d0c7ab87e42b792c32ff2ef14606e296c733eacf2298860d400c1f08b4 ==> Extracting py-six-1.17.0-yizdw7rjnjxygozrbjzqxwcleimtqvct from binary cache ==> py-six: Successfully installed py-six-1.17.0-yizdw7rjnjxygozrbjzqxwcleimtqvct Search: 0.00s. Fetch: 0.32s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.34s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-six-1.17.0-yizdw7rjnjxygozrbjzqxwcleimtqvct ==> Installing py-six-1.17.0-yizdw7rjnjxygozrbjzqxwcleimtqvct [99/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7b/7b390a790359ca05836444c2596fae582d015776826fc0650ebd8f8f39731f80 ==> Extracting py-cython-3.2.4-rd6xfcdimcfq3x46rez5ffotpuvwxvel from binary cache ==> py-cython: Successfully installed py-cython-3.2.4-rd6xfcdimcfq3x46rez5ffotpuvwxvel Search: 0.00s. Fetch: 0.81s. Install: 0.41s. Extract: 0.38s. Relocate: 0.01s. Total: 1.22s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-cython-3.2.4-rd6xfcdimcfq3x46rez5ffotpuvwxvel ==> Installing py-cython-3.2.4-rd6xfcdimcfq3x46rez5ffotpuvwxvel [100/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/85/85ae704a5c0ff9fb137be0b0087ded6fe1a4d3bab150b2e5c0a4fe2d3743b0be ==> Extracting py-markupsafe-3.0.3-poh2uevvcsqwxkparpypnzwdoz4eu4e2 from binary cache ==> py-markupsafe: Successfully installed py-markupsafe-3.0.3-poh2uevvcsqwxkparpypnzwdoz4eu4e2 Search: 0.00s. Fetch: 0.40s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.43s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-markupsafe-3.0.3-poh2uevvcsqwxkparpypnzwdoz4eu4e2 ==> Installing py-markupsafe-3.0.3-poh2uevvcsqwxkparpypnzwdoz4eu4e2 [101/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/14/147a2fc15bf331deb548d8413777472992c0737a9b2c1e1239c4302c1ecd476d ==> Extracting py-fypp-3.2-qj4aebifnqxdkuj33binorgswbmemp44 from binary cache ==> py-fypp: Successfully installed py-fypp-3.2-qj4aebifnqxdkuj33binorgswbmemp44 Search: 0.00s. Fetch: 0.33s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.36s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-fypp-3.2-qj4aebifnqxdkuj33binorgswbmemp44 ==> Installing py-fypp-3.2-qj4aebifnqxdkuj33binorgswbmemp44 [102/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d4/d4653288893998075d1773bdb57a79a6922a72043af882e47759c63352515493 ==> Extracting meson-1.10.1-uxwj6aimsgyoejevpulzo3dwjuvegpj4 from binary cache ==> meson: Successfully installed meson-1.10.1-uxwj6aimsgyoejevpulzo3dwjuvegpj4 Search: 0.00s. Fetch: 0.43s. Install: 0.18s. Extract: 0.16s. Relocate: 0.00s. Total: 0.61s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/meson-1.10.1-uxwj6aimsgyoejevpulzo3dwjuvegpj4 ==> Installing meson-1.10.1-uxwj6aimsgyoejevpulzo3dwjuvegpj4 [103/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/09/0973bade04e3e5ee5d8f9cd181ada4071fbf30f0017a11f66c94250bcf360ac1 ==> Extracting py-networkx-3.6.1-cso2w3vp4wdtyni3yxdkaj6jwrpw3u5t from binary cache ==> py-networkx: Successfully installed py-networkx-3.6.1-cso2w3vp4wdtyni3yxdkaj6jwrpw3u5t Search: 0.00s. Fetch: 0.33s. Install: 0.30s. Extract: 0.29s. Relocate: 0.00s. Total: 0.63s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-networkx-3.6.1-cso2w3vp4wdtyni3yxdkaj6jwrpw3u5t ==> Installing py-networkx-3.6.1-cso2w3vp4wdtyni3yxdkaj6jwrpw3u5t [104/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/2f/2f08e81a8450ddb60ca8acd31ecfd52fda7d3b5957815e764310f420e1c18807 ==> Extracting py-calver-2025.10.20-avecgkt6fqyisumthvc3btdrrscvuxf4 from binary cache ==> py-calver: Successfully installed py-calver-2025.10.20-avecgkt6fqyisumthvc3btdrrscvuxf4 Search: 0.00s. Fetch: 0.26s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.28s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-calver-2025.10.20-avecgkt6fqyisumthvc3btdrrscvuxf4 ==> Installing py-calver-2025.10.20-avecgkt6fqyisumthvc3btdrrscvuxf4 [105/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3a/3af28b241652c9770f861423dc15de0034eb0f7bb5d9df1ca900721d52be2182 ==> Extracting py-mpmath-1.3.0-3yoej3i2wtrvhepqaj423w42edbcface from binary cache ==> py-mpmath: Successfully installed py-mpmath-1.3.0-3yoej3i2wtrvhepqaj423w42edbcface Search: 0.00s. Fetch: 0.37s. Install: 0.08s. Extract: 0.07s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-mpmath-1.3.0-3yoej3i2wtrvhepqaj423w42edbcface ==> Installing py-mpmath-1.3.0-3yoej3i2wtrvhepqaj423w42edbcface [106/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b9/b9351b5936dd5359c28322acd6de358295a5de7b55f6e247997b15ffedadf002 ==> Extracting mgard-1.6.0-5he4lcrsa3uccgjm4ccd35erqmk6mpct from binary cache ==> mgard: Successfully installed mgard-1.6.0-5he4lcrsa3uccgjm4ccd35erqmk6mpct Search: 0.00s. Fetch: 0.61s. Install: 0.29s. Extract: 0.27s. Relocate: 0.01s. Total: 0.91s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mgard-1.6.0-5he4lcrsa3uccgjm4ccd35erqmk6mpct ==> Installing mgard-1.6.0-5he4lcrsa3uccgjm4ccd35erqmk6mpct [107/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ec2dbcc414fbfd5222f8d68af1f1546a3e98cefae3b8abe04426bde1b10420f5 ==> Extracting mpich-5.0.1-bq43zt4gdteh3atetqazs54jdmpk4ybz from binary cache ==> mpich: Successfully installed mpich-5.0.1-bq43zt4gdteh3atetqazs54jdmpk4ybz Search: 0.00s. Fetch: 0.62s. Install: 1.08s. Extract: 1.05s. Relocate: 0.01s. Total: 1.69s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mpich-5.0.1-bq43zt4gdteh3atetqazs54jdmpk4ybz ==> Installing mpich-5.0.1-bq43zt4gdteh3atetqazs54jdmpk4ybz [108/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6e/6ea3e8e37e8e90544efaf7b6e09cfb577dddb8b67062ef18e7b31acd8062919e ==> Extracting mstore-0.3.0-ygwiqlxmv3xbkzve7wzz4d3gwmyf5uxq from binary cache ==> mstore: Successfully installed mstore-0.3.0-ygwiqlxmv3xbkzve7wzz4d3gwmyf5uxq Search: 0.00s. Fetch: 0.38s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.42s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mstore-0.3.0-ygwiqlxmv3xbkzve7wzz4d3gwmyf5uxq ==> Installing mstore-0.3.0-ygwiqlxmv3xbkzve7wzz4d3gwmyf5uxq [109/165] ==> No binary for exchcxx-1.0.0-vuvr5bchdy2vqii4fqsu7lfh2notgn6l found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/0e/0ea38aab563ea5d11a03d80dc1bf909821091d903eb852c5cb350484753a847a.tar.gz ==> No patches needed for exchcxx ==> exchcxx: Executing phase: 'cmake' ==> Installing exchcxx-1.0.0-vuvr5bchdy2vqii4fqsu7lfh2notgn6l [110/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/5c/5ca735865ed56c6ca58d337731be953298bd98523f7d72f9b9f2df4533d84080 ==> Extracting py-idna-3.11-ntpyhd56l6ynndlpuekmfwvdew3ttlt5 from binary cache ==> py-idna: Successfully installed py-idna-3.11-ntpyhd56l6ynndlpuekmfwvdew3ttlt5 Search: 0.00s. Fetch: 0.37s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-idna-3.11-ntpyhd56l6ynndlpuekmfwvdew3ttlt5 ==> Installing py-idna-3.11-ntpyhd56l6ynndlpuekmfwvdew3ttlt5 [111/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ea/ea57a56bf00e21c8ceb0858b594d13dfc6a79fc57628666787f46704a36487ea ==> Extracting py-packaging-26.2-3xspmnyowtbo7odgxolqtgboc4pn6b6z from binary cache ==> py-packaging: Successfully installed py-packaging-26.2-3xspmnyowtbo7odgxolqtgboc4pn6b6z Search: 0.00s. Fetch: 0.35s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-packaging-26.2-3xspmnyowtbo7odgxolqtgboc4pn6b6z ==> Installing py-packaging-26.2-3xspmnyowtbo7odgxolqtgboc4pn6b6z [112/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c5/c5fab65ab0d4f7213dfccd50b0d4257312612a40bfb32bafe2ed192521cc0274 ==> Extracting py-pathspec-1.1.1-czwc2kujwkdlgdscqvateraqmi5eik4p from binary cache ==> py-pathspec: Successfully installed py-pathspec-1.1.1-czwc2kujwkdlgdscqvateraqmi5eik4p Search: 0.00s. Fetch: 0.31s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.34s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pathspec-1.1.1-czwc2kujwkdlgdscqvateraqmi5eik4p ==> Installing py-pathspec-1.1.1-czwc2kujwkdlgdscqvateraqmi5eik4p [113/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/01/015918c354b4550945255f09e2460913ae1a059c0da5d2d28a3b85d452f9cb71 ==> Extracting py-typing-extensions-4.15.0-xylcd2kfas2txmg5pk4qhed6hlqfswt5 from binary cache ==> py-typing-extensions: Successfully installed py-typing-extensions-4.15.0-xylcd2kfas2txmg5pk4qhed6hlqfswt5 Search: 0.00s. Fetch: 0.31s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.34s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-typing-extensions-4.15.0-xylcd2kfas2txmg5pk4qhed6hlqfswt5 ==> Installing py-typing-extensions-4.15.0-xylcd2kfas2txmg5pk4qhed6hlqfswt5 [114/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d8/d85af20e5560e8443769f212ccddbfda5446ec9a0c50f07feb711de54309924b ==> Extracting py-pyyaml-6.0.3-zvcyu7haag5mzzu5yx2rz6gnf55yhwvr from binary cache ==> py-pyyaml: Successfully installed py-pyyaml-6.0.3-zvcyu7haag5mzzu5yx2rz6gnf55yhwvr Search: 0.00s. Fetch: 0.39s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.43s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pyyaml-6.0.3-zvcyu7haag5mzzu5yx2rz6gnf55yhwvr ==> Installing py-pyyaml-6.0.3-zvcyu7haag5mzzu5yx2rz6gnf55yhwvr [115/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b4/b440daf8f31d49f62517a43d644c163b58ae31767a77f1a0aff5dd122e05d9fc ==> Extracting nvtx-3.3.0-huwexvz27vnsjdkbea5v6dnjobf6h6gr from binary cache ==> nvtx: Successfully installed nvtx-3.3.0-huwexvz27vnsjdkbea5v6dnjobf6h6gr Search: 0.00s. Fetch: 0.51s. Install: 0.05s. Extract: 0.03s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nvtx-3.3.0-huwexvz27vnsjdkbea5v6dnjobf6h6gr ==> Installing nvtx-3.3.0-huwexvz27vnsjdkbea5v6dnjobf6h6gr [116/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f4/f45f6aa920de0b07f7b14036982cd9c4bf59667d070e2337d9de439b8896de2c ==> Extracting py-jinja2-3.1.6-nnqcmehljznaep2qhh7iyshkhnpgbse6 from binary cache ==> py-jinja2: Successfully installed py-jinja2-3.1.6-nnqcmehljznaep2qhh7iyshkhnpgbse6 Search: 0.00s. Fetch: 0.43s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.47s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-jinja2-3.1.6-nnqcmehljznaep2qhh7iyshkhnpgbse6 ==> Installing py-jinja2-3.1.6-nnqcmehljznaep2qhh7iyshkhnpgbse6 [117/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/60/609fbe93e66cdee55b769b3482557f3bd1cefb2b83ece052ab198f6d3807291b ==> Extracting py-trove-classifiers-2026.4.28.13-b3bxv44tagdb3tolsnpcu33ku2tbhbbl from binary cache ==> py-trove-classifiers: Successfully installed py-trove-classifiers-2026.4.28.13-b3bxv44tagdb3tolsnpcu33ku2tbhbbl Search: 0.00s. Fetch: 0.30s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.32s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-trove-classifiers-2026.4.28.13-b3bxv44tagdb3tolsnpcu33ku2tbhbbl ==> Installing py-trove-classifiers-2026.4.28.13-b3bxv44tagdb3tolsnpcu33ku2tbhbbl [118/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/07/0774f14c3f0839b58a30930c866205eac369a4930670ab6b5e95475f6f8a0f67 ==> Extracting py-sympy-1.14.0-hefqvhmfevpomzha5jwpuw5t52fbq5di from binary cache ==> py-sympy: Successfully installed py-sympy-1.14.0-hefqvhmfevpomzha5jwpuw5t52fbq5di Search: 0.00s. Fetch: 0.53s. Install: 1.33s. Extract: 1.30s. Relocate: 0.01s. Total: 1.85s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-sympy-1.14.0-hefqvhmfevpomzha5jwpuw5t52fbq5di ==> Installing py-sympy-1.14.0-hefqvhmfevpomzha5jwpuw5t52fbq5di [119/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/2b/2b9c2231c6709032ed54636c54041b76df0bbcad23ab9e421d7cc266001dc0b2 ==> Extracting fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t from binary cache ==> fftw: Successfully installed fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t Search: 0.00s. Fetch: 0.59s. Install: 0.20s. Extract: 0.17s. Relocate: 0.01s. Total: 0.79s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t ==> Installing fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t [120/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b2/b216b9e2e67399684d3772fe32acabe9c5cab92926e0da03a0a01ebe994379f8 ==> Extracting umpire-2025.12.0-3zdwuwq3oxqdkutkmi2t7m5e3h2ywvtf from binary cache ==> umpire: Successfully installed umpire-2025.12.0-3zdwuwq3oxqdkutkmi2t7m5e3h2ywvtf Search: 0.00s. Fetch: 0.39s. Install: 0.07s. Extract: 0.04s. Relocate: 0.00s. Total: 0.46s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/umpire-2025.12.0-3zdwuwq3oxqdkutkmi2t7m5e3h2ywvtf ==> Installing umpire-2025.12.0-3zdwuwq3oxqdkutkmi2t7m5e3h2ywvtf [121/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/89/894f76773b6d88896a265d8a8181c7eb938a1bb34bb11a2aa278d772ee5df2f0 ==> Extracting netlib-scalapack-2.2.3-somypksa2uwca7gfhfot7jw7qcziarin from binary cache ==> netlib-scalapack: Successfully installed netlib-scalapack-2.2.3-somypksa2uwca7gfhfot7jw7qcziarin Search: 0.00s. Fetch: 0.43s. Install: 0.09s. Extract: 0.07s. Relocate: 0.00s. Total: 0.52s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/netlib-scalapack-2.2.3-somypksa2uwca7gfhfot7jw7qcziarin ==> Installing netlib-scalapack-2.2.3-somypksa2uwca7gfhfot7jw7qcziarin [122/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d6/d6f90d0746622e8822172b43f5f240d0598bf0cad94c081c101c010be0647d54 ==> Extracting hdf5-2.1.0-iccjuxzukjhsyy7b5hbz76zjydjxv2eu from binary cache ==> hdf5: Successfully installed hdf5-2.1.0-iccjuxzukjhsyy7b5hbz76zjydjxv2eu Search: 0.00s. Fetch: 0.60s. Install: 0.27s. Extract: 0.24s. Relocate: 0.01s. Total: 0.87s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hdf5-2.1.0-iccjuxzukjhsyy7b5hbz76zjydjxv2eu ==> Installing hdf5-2.1.0-iccjuxzukjhsyy7b5hbz76zjydjxv2eu [123/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ff/ff9b081461541ce5c1264a2243ab3be0aec3618a5bf7bc49f7a4a66c5275cd8a ==> Extracting dbcsr-2.9.1-nu2eqy2aqgxooarla3wqish3ysrjzgbn from binary cache ==> dbcsr: Successfully installed dbcsr-2.9.1-nu2eqy2aqgxooarla3wqish3ysrjzgbn Search: 0.00s. Fetch: 0.55s. Install: 0.14s. Extract: 0.11s. Relocate: 0.01s. Total: 0.68s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dbcsr-2.9.1-nu2eqy2aqgxooarla3wqish3ysrjzgbn ==> Installing dbcsr-2.9.1-nu2eqy2aqgxooarla3wqish3ysrjzgbn [124/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/15/152fc98a8c76d2f11e4251c93867de506b0ff9f904d9188959812687fd61dd5b ==> Extracting boost-1.86.0-5tjoh34aahepm76cenik2bz2k5hr4cwe from binary cache ==> boost: Successfully installed boost-1.86.0-5tjoh34aahepm76cenik2bz2k5hr4cwe Search: 0.00s. Fetch: 0.84s. Install: 2.88s. Extract: 2.85s. Relocate: 0.01s. Total: 3.72s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/boost-1.86.0-5tjoh34aahepm76cenik2bz2k5hr4cwe ==> Installing boost-1.86.0-5tjoh34aahepm76cenik2bz2k5hr4cwe [125/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b4/b49496afdc79857cdc9322855992541c841bea1e327ce182647981d269cc43e3 ==> Extracting libsmeagol-1.2-npwmgwvsn2ch7xqb2sw2e7lq6azyzxbk from binary cache ==> libsmeagol: Successfully installed libsmeagol-1.2-npwmgwvsn2ch7xqb2sw2e7lq6azyzxbk Search: 0.00s. Fetch: 0.55s. Install: 0.20s. Extract: 0.17s. Relocate: 0.01s. Total: 0.74s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libsmeagol-1.2-npwmgwvsn2ch7xqb2sw2e7lq6azyzxbk ==> Installing libsmeagol-1.2-npwmgwvsn2ch7xqb2sw2e7lq6azyzxbk [126/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/29/296e513cc655204ba1a8799232963730b7b289e3a3a5e9780395afd231f1e4d8 ==> Extracting mimic-mcl-3.0.0-r62aft3klma52jjqreoxz5cnhboju77y from binary cache ==> mimic-mcl: Successfully installed mimic-mcl-3.0.0-r62aft3klma52jjqreoxz5cnhboju77y Search: 0.00s. Fetch: 0.37s. Install: 0.07s. Extract: 0.01s. Relocate: 0.00s. Total: 0.44s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mimic-mcl-3.0.0-r62aft3klma52jjqreoxz5cnhboju77y ==> Installing mimic-mcl-3.0.0-r62aft3klma52jjqreoxz5cnhboju77y [127/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/09/09f4cd94a4b8333feba22bd4597a542c19988bf6c6b386fcf5c90c833fbe79b7 ==> Extracting parmetis-4.0.3-oozosle5fcibax2z4gyknjitpngtkyxr from binary cache ==> parmetis: Successfully installed parmetis-4.0.3-oozosle5fcibax2z4gyknjitpngtkyxr Search: 0.00s. Fetch: 0.53s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.57s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/parmetis-4.0.3-oozosle5fcibax2z4gyknjitpngtkyxr ==> Installing parmetis-4.0.3-oozosle5fcibax2z4gyknjitpngtkyxr [128/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/45/45588db775186332dbb92786c8270337c5f0bfa725b4b7f906b64a75f34575d0 ==> Extracting spla-1.6.1-dvopmrjjdsilia3bewcugmr2gvttvlrt from binary cache ==> spla: Successfully installed spla-1.6.1-dvopmrjjdsilia3bewcugmr2gvttvlrt Search: 0.00s. Fetch: 0.46s. Install: 0.13s. Extract: 0.01s. Relocate: 0.00s. Total: 0.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spla-1.6.1-dvopmrjjdsilia3bewcugmr2gvttvlrt ==> Installing spla-1.6.1-dvopmrjjdsilia3bewcugmr2gvttvlrt [129/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/4e/4e54e327e74cbed41cadaee2f01aaa8bab4f4f9359b5f471de4a3909cda2807d ==> Extracting plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk from binary cache ==> plumed: Successfully installed plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk Search: 0.00s. Fetch: 0.54s. Install: 0.41s. Extract: 0.37s. Relocate: 0.01s. Total: 0.94s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk ==> Installing plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk [130/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8f/8fb51cd8352c34ff781f5334ce2ca1b7d633e0efef239e49f2df0f4ac7bf6d2c ==> Extracting simple-dftd3-1.4.0-hvyhz7ule3634a57zdspmaumdcmx77ez from binary cache ==> simple-dftd3: Successfully installed simple-dftd3-1.4.0-hvyhz7ule3634a57zdspmaumdcmx77ez Search: 0.00s. Fetch: 0.42s. Install: 0.07s. Extract: 0.04s. Relocate: 0.00s. Total: 0.49s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/simple-dftd3-1.4.0-hvyhz7ule3634a57zdspmaumdcmx77ez ==> Installing simple-dftd3-1.4.0-hvyhz7ule3634a57zdspmaumdcmx77ez [131/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/83/83e53a374f7a8953999bd89b2b6eb26032b534bc7744a0d4135d2a87ed0174af ==> Extracting py-pyproject-metadata-0.11.0-yvjmuuep2c6us4xq6f2mrkcxwrkk4bw5 from binary cache ==> py-pyproject-metadata: Successfully installed py-pyproject-metadata-0.11.0-yvjmuuep2c6us4xq6f2mrkcxwrkk4bw5 Search: 0.00s. Fetch: 0.32s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.35s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pyproject-metadata-0.11.0-yvjmuuep2c6us4xq6f2mrkcxwrkk4bw5 ==> Installing py-pyproject-metadata-0.11.0-yvjmuuep2c6us4xq6f2mrkcxwrkk4bw5 [132/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/78/78d0872814ea7d440fd276c3d6778089ea5b4489d10aecb95ef36ca9317d990f ==> Extracting py-setuptools-scm-8.2.1-hl7gytaan4tnqqy5o6powp7dzatgx5wh from binary cache ==> py-setuptools-scm: Successfully installed py-setuptools-scm-8.2.1-hl7gytaan4tnqqy5o6powp7dzatgx5wh Search: 0.00s. Fetch: 0.34s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.37s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-scm-8.2.1-hl7gytaan4tnqqy5o6powp7dzatgx5wh ==> Installing py-setuptools-scm-8.2.1-hl7gytaan4tnqqy5o6powp7dzatgx5wh [133/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b8/b8961eaa7660db6b138835a813caaa43a939f9718383210ab51603695dc25b22 ==> Extracting spfft-1.1.1-ngeal4dcmdgoklteiyuuvfcvlouzvtgq from binary cache ==> spfft: Successfully installed spfft-1.1.1-ngeal4dcmdgoklteiyuuvfcvlouzvtgq Search: 0.00s. Fetch: 0.46s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spfft-1.1.1-ngeal4dcmdgoklteiyuuvfcvlouzvtgq ==> Installing spfft-1.1.1-ngeal4dcmdgoklteiyuuvfcvlouzvtgq [134/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/11/11902979ff07f58ef5c37536dad3283552eb7f0e413f31bd5e6e5663287584cb ==> Extracting libvdwxc-0.5.0-a3zq7r7hpp3hfvqqezu75i2drvic5aup from binary cache ==> libvdwxc: Successfully installed libvdwxc-0.5.0-a3zq7r7hpp3hfvqqezu75i2drvic5aup Search: 0.00s. Fetch: 0.52s. Install: 0.08s. Extract: 0.06s. Relocate: 0.00s. Total: 0.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvdwxc-0.5.0-a3zq7r7hpp3hfvqqezu75i2drvic5aup ==> Installing libvdwxc-0.5.0-a3zq7r7hpp3hfvqqezu75i2drvic5aup [135/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/45/45771e417e385b3297594b7f0de363921011729572d6a6faa37b9aeb4fca837a ==> Extracting elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys from binary cache ==> elpa: Successfully installed elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys Search: 0.00s. Fetch: 0.62s. Install: 0.27s. Extract: 0.24s. Relocate: 0.01s. Total: 0.89s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys ==> Installing elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys [136/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3c/3c4841c4c07343bb2913790c355da74f619518ca61aa9933a943e2661b1a9bee ==> Extracting costa-2.3.2-qtmcis7rxaafoq2pjcpeqesexmj27toz from binary cache ==> costa: Successfully installed costa-2.3.2-qtmcis7rxaafoq2pjcpeqesexmj27toz Search: 0.00s. Fetch: 0.58s. Install: 0.05s. Extract: 0.02s. Relocate: 0.00s. Total: 0.62s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/costa-2.3.2-qtmcis7rxaafoq2pjcpeqesexmj27toz ==> Installing costa-2.3.2-qtmcis7rxaafoq2pjcpeqesexmj27toz [137/165] ==> No binary for highfive-2.10.1-pgx4cs2sfggjvy3bkdnktqocb6vzir4y found: installing from source ==> Fetching https://mirror.spack.io/_source-cache/archive/60/60d66ba1315730494470afaf402bb40300a39eb6ef3b9d67263335a236069cce.tar.gz ==> No patches needed for highfive ==> highfive: Executing phase: 'cmake' ==> highfive: Executing phase: 'build' ==> highfive: Executing phase: 'install' ==> Pushed highfive@2.10.1/pgx4cs2 ==> highfive: Pushed to build cache: 'local-cache' ==> highfive: Successfully installed highfive-2.10.1-pgx4cs2sfggjvy3bkdnktqocb6vzir4y Stage: 0.36s. Cmake: 1.60s. Build: 0.03s. Install: 0.07s. Post-install: 0.50s. Total: 3.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/highfive-2.10.1-pgx4cs2sfggjvy3bkdnktqocb6vzir4y ==> exchcxx: Executing phase: 'build' ==> exchcxx: Executing phase: 'install' ==> Pushed exchcxx@1.0.0/vuvr5bc ==> exchcxx: Pushed to build cache: 'local-cache' ==> exchcxx: Successfully installed exchcxx-1.0.0-vuvr5bchdy2vqii4fqsu7lfh2notgn6l Stage: 0.40s. Cmake: 0.80s. Build: 3m 58.96s. Install: 0.11s. Post-install: 3.58s. Total: 4m 4.75s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/exchcxx-1.0.0-vuvr5bchdy2vqii4fqsu7lfh2notgn6l ==> Installing highfive-2.10.1-pgx4cs2sfggjvy3bkdnktqocb6vzir4y [138/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/23/237182fd1aa237d2cb0f5e259aebdc07b22604a1b281c72aa84ba91d26fe1c58 ==> Extracting trexio-2.5.0-tf3zhmpx7h6p6rbfggsrstkkbnlagwpi from binary cache ==> trexio: Successfully installed trexio-2.5.0-tf3zhmpx7h6p6rbfggsrstkkbnlagwpi Search: 0.00s. Fetch: 0.42s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.46s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/trexio-2.5.0-tf3zhmpx7h6p6rbfggsrstkkbnlagwpi ==> Installing trexio-2.5.0-tf3zhmpx7h6p6rbfggsrstkkbnlagwpi [139/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ef/ef1ee42bd1204c751df7a54cbc5c4ca4dcafd09a25834a1c2cefa771c6c5c11b ==> Extracting pika-0.34.0-oz4x6wzb2o66oinrdulnplhsklzr63ly from binary cache ==> pika: Successfully installed pika-0.34.0-oz4x6wzb2o66oinrdulnplhsklzr63ly Search: 0.00s. Fetch: 0.43s. Install: 0.16s. Extract: 0.13s. Relocate: 0.01s. Total: 0.59s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pika-0.34.0-oz4x6wzb2o66oinrdulnplhsklzr63ly ==> Installing pika-0.34.0-oz4x6wzb2o66oinrdulnplhsklzr63ly [140/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e2f01be01bff420f5479980504060605e4a4e9f73aa7d341814787cec0e916d3 ==> Extracting libint-2.13.1-cp2k-lmax-5-ticxjh4a5ypbcal7rwf4fybwh6scqwqk from binary cache ==> libint: Successfully installed libint-2.13.1-cp2k-lmax-5-ticxjh4a5ypbcal7rwf4fybwh6scqwqk Search: 0.00s. Fetch: 0.76s. Install: 0.85s. Extract: 0.82s. Relocate: 0.01s. Total: 1.61s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libint-2.13.1-cp2k-lmax-5-ticxjh4a5ypbcal7rwf4fybwh6scqwqk ==> Installing libint-2.13.1-cp2k-lmax-5-ticxjh4a5ypbcal7rwf4fybwh6scqwqk [141/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6f/6f903fa5b2cf3949eedd31b85bcac5e6acc443d7a79144169ceaf52a6bdff2d5 ==> Extracting conduit-0.9.6-2xibrhsjrpldsupkx74odcpwqoxpcbim from binary cache ==> conduit: Successfully installed conduit-0.9.6-2xibrhsjrpldsupkx74odcpwqoxpcbim Search: 0.00s. Fetch: 0.55s. Install: 0.16s. Extract: 0.13s. Relocate: 0.01s. Total: 0.72s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/conduit-0.9.6-2xibrhsjrpldsupkx74odcpwqoxpcbim ==> Installing conduit-0.9.6-2xibrhsjrpldsupkx74odcpwqoxpcbim [142/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ec529dba1687b403fd1df71739bf75691d61ae5d4ae9a5ce758503eb896a3d3d ==> Extracting py-meson-python-0.19.0-ztruojsjz6spx7nergciibpgio5hj4hu from binary cache ==> py-meson-python: Successfully installed py-meson-python-0.19.0-ztruojsjz6spx7nergciibpgio5hj4hu Search: 0.00s. Fetch: 0.39s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.42s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-meson-python-0.19.0-ztruojsjz6spx7nergciibpgio5hj4hu ==> Installing py-meson-python-0.19.0-ztruojsjz6spx7nergciibpgio5hj4hu [143/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/09/09634e35488358f023dc3b0f9e2306c7980fbae1a3f0cdf14ee083c87e1131bb ==> Extracting py-tqdm-4.67.3-z32wiss3umfy7bi23vui45hzow7uuslg from binary cache ==> py-tqdm: Successfully installed py-tqdm-4.67.3-z32wiss3umfy7bi23vui45hzow7uuslg Search: 0.00s. Fetch: 0.33s. Install: 0.08s. Extract: 0.02s. Relocate: 0.00s. Total: 0.41s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-tqdm-4.67.3-z32wiss3umfy7bi23vui45hzow7uuslg ==> Installing py-tqdm-4.67.3-z32wiss3umfy7bi23vui45hzow7uuslg [144/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/49/49d2eaf8bec6c7326fc3c762d1ac12d3bc81a5365fdbcb34dd5ce69b91f961d2 ==> Extracting py-pluggy-1.6.0-k2kou66bvamzculvkwt7irtpcylzwqcv from binary cache ==> py-pluggy: Successfully installed py-pluggy-1.6.0-k2kou66bvamzculvkwt7irtpcylzwqcv Search: 0.00s. Fetch: 0.30s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.34s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pluggy-1.6.0-k2kou66bvamzculvkwt7irtpcylzwqcv ==> Installing py-pluggy-1.6.0-k2kou66bvamzculvkwt7irtpcylzwqcv [145/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/33/33a05d5d319f5d4785a45338add6d052cd5c3bd6fb803961e744045de223a98f ==> Extracting cosma-2.8.4-rhh7q6iwbbv3qkbdbf2riinruxpfxsxm from binary cache ==> cosma: Successfully installed cosma-2.8.4-rhh7q6iwbbv3qkbdbf2riinruxpfxsxm Search: 0.00s. Fetch: 0.35s. Install: 0.05s. Extract: 0.02s. Relocate: 0.00s. Total: 0.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cosma-2.8.4-rhh7q6iwbbv3qkbdbf2riinruxpfxsxm ==> Installing cosma-2.8.4-rhh7q6iwbbv3qkbdbf2riinruxpfxsxm [146/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e2/e2b45c4b1735eacc1e1d5e2f65778d3ad46aacdeb1531be72d91791a1b8ddea8 ==> Extracting dla-future-0.10.0-oqg4za35raohrot3pm7cjvkc5uhb7yb4 from binary cache ==> dla-future: Successfully installed dla-future-0.10.0-oqg4za35raohrot3pm7cjvkc5uhb7yb4 Search: 0.00s. Fetch: 0.68s. Install: 0.34s. Extract: 0.31s. Relocate: 0.01s. Total: 1.02s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dla-future-0.10.0-oqg4za35raohrot3pm7cjvkc5uhb7yb4 ==> Installing dla-future-0.10.0-oqg4za35raohrot3pm7cjvkc5uhb7yb4 [147/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c0/c0e19b94a39b0a2019135c65ebe87c5838c640a665272caecd63bef7cb89c1f6 ==> Extracting libcatalyst-2.1.0-o77fcabwa6sj2l4dduvvrfipitl3lmf5 from binary cache ==> libcatalyst: Successfully installed libcatalyst-2.1.0-o77fcabwa6sj2l4dduvvrfipitl3lmf5 Search: 0.00s. Fetch: 0.45s. Install: 0.05s. Extract: 0.01s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libcatalyst-2.1.0-o77fcabwa6sj2l4dduvvrfipitl3lmf5 ==> Installing libcatalyst-2.1.0-o77fcabwa6sj2l4dduvvrfipitl3lmf5 [148/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f3/f3a4bf23be81676f83876959eee0bbfb973c3020501d591d510017fa532e51cc ==> Extracting py-numpy-2.4.5-l76h5eh5yt4pdgom5jhwjhyagbgnf64b from binary cache ==> py-numpy: Successfully installed py-numpy-2.4.5-l76h5eh5yt4pdgom5jhwjhyagbgnf64b Search: 0.00s. Fetch: 0.67s. Install: 0.52s. Extract: 0.48s. Relocate: 0.01s. Total: 1.18s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-numpy-2.4.5-l76h5eh5yt4pdgom5jhwjhyagbgnf64b ==> Installing py-numpy-2.4.5-l76h5eh5yt4pdgom5jhwjhyagbgnf64b [149/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fa/fad22c544c35846a60f1b21b2e64e3a62054da2fa7eaad6ae54681730564b762 ==> Extracting py-hatchling-1.29.0-o6w44x7m4maidbm4ntiqzzucu3vx63fm from binary cache ==> py-hatchling: Successfully installed py-hatchling-1.29.0-o6w44x7m4maidbm4ntiqzzucu3vx63fm Search: 0.00s. Fetch: 0.50s. Install: 0.06s. Extract: 0.03s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-hatchling-1.29.0-o6w44x7m4maidbm4ntiqzzucu3vx63fm ==> Installing py-hatchling-1.29.0-o6w44x7m4maidbm4ntiqzzucu3vx63fm [150/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ea/ea8eb5aca062b6a6c1b9657d72e88d02d84759ed35d80ede1e26310bd68ea46a ==> Extracting dla-future-fortran-0.5.0-oysfbzjiih6km7v4lgzpkwdoiujwjxbd from binary cache ==> dla-future-fortran: Successfully installed dla-future-fortran-0.5.0-oysfbzjiih6km7v4lgzpkwdoiujwjxbd Search: 0.00s. Fetch: 0.38s. Install: 0.04s. Extract: 0.01s. Relocate: 0.01s. Total: 0.42s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dla-future-fortran-0.5.0-oysfbzjiih6km7v4lgzpkwdoiujwjxbd ==> Installing dla-future-fortran-0.5.0-oysfbzjiih6km7v4lgzpkwdoiujwjxbd [151/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f0/f09fe1df73d059ac4b5e71d25f558877d6b83e1908f5f0d2afab4e9a83612496 ==> Extracting sirius-7.11.1-m52kj6h5n6ypinivoroh47ittwpnema2 from binary cache ==> sirius: Successfully installed sirius-7.11.1-m52kj6h5n6ypinivoroh47ittwpnema2 Search: 0.00s. Fetch: 0.51s. Install: 0.19s. Extract: 0.14s. Relocate: 0.01s. Total: 0.69s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sirius-7.11.1-m52kj6h5n6ypinivoroh47ittwpnema2 ==> Installing sirius-7.11.1-m52kj6h5n6ypinivoroh47ittwpnema2 [152/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7e/7e5760e566d531a1889a6f4d3e48593d1108a5981a2dac6ca08e0fa6e07f6f66 ==> Extracting adios2-2.12.0-sk2amrjwwldsbffdroqntkhqpdohkqks from binary cache ==> adios2: Successfully installed adios2-2.12.0-sk2amrjwwldsbffdroqntkhqpdohkqks Search: 0.00s. Fetch: 0.53s. Install: 0.25s. Extract: 0.21s. Relocate: 0.01s. Total: 0.78s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/adios2-2.12.0-sk2amrjwwldsbffdroqntkhqpdohkqks ==> Installing adios2-2.12.0-sk2amrjwwldsbffdroqntkhqpdohkqks [153/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/69/690fbe877fdae031a813792930de1a54dc66c1be744b1af9d2c1f0b02a143447 ==> Extracting gau2grid-2.0.9-oryip6l5wick7atuq6dodajs7tanw4cz from binary cache ==> gau2grid: Successfully installed gau2grid-2.0.9-oryip6l5wick7atuq6dodajs7tanw4cz Search: 0.00s. Fetch: 0.40s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.45s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gau2grid-2.0.9-oryip6l5wick7atuq6dodajs7tanw4cz ==> Installing gau2grid-2.0.9-oryip6l5wick7atuq6dodajs7tanw4cz [154/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b1/b19507c143a844ec73c17f9284adf1c43f67177a185bfd474d89540e4989afa2 ==> Extracting py-hatch-vcs-0.5.0-kbge6csxyd5g3d7afekncicz4qgnq3sd from binary cache ==> py-hatch-vcs: Successfully installed py-hatch-vcs-0.5.0-kbge6csxyd5g3d7afekncicz4qgnq3sd Search: 0.00s. Fetch: 0.27s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.31s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-hatch-vcs-0.5.0-kbge6csxyd5g3d7afekncicz4qgnq3sd ==> Installing py-hatch-vcs-0.5.0-kbge6csxyd5g3d7afekncicz4qgnq3sd [155/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f6/f62da801c69b99534da4e85b7879848524e5f5af79d540fcb52a1432bc78583d ==> Extracting openpmd-api-0.17.0-43hx2naqwlbhvkzqfw7jnud4yc5nj67p from binary cache ==> openpmd-api: Successfully installed openpmd-api-0.17.0-43hx2naqwlbhvkzqfw7jnud4yc5nj67p Search: 0.00s. Fetch: 0.50s. Install: 0.12s. Extract: 0.08s. Relocate: 0.01s. Total: 0.63s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openpmd-api-0.17.0-43hx2naqwlbhvkzqfw7jnud4yc5nj67p ==> Installing openpmd-api-0.17.0-43hx2naqwlbhvkzqfw7jnud4yc5nj67p [156/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f2/f2cef22a9179050af2c14e30a636a85a48fc874707d43add0f8750f83bae59e0 ==> Extracting py-fsspec-2026.3.0-7bfldq4edkhyb4lsdm3iuiiqelkz45by from binary cache ==> py-fsspec: Successfully installed py-fsspec-2026.3.0-7bfldq4edkhyb4lsdm3iuiiqelkz45by Search: 0.00s. Fetch: 0.31s. Install: 0.06s. Extract: 0.03s. Relocate: 0.00s. Total: 0.37s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-fsspec-2026.3.0-7bfldq4edkhyb4lsdm3iuiiqelkz45by ==> Installing py-fsspec-2026.3.0-7bfldq4edkhyb4lsdm3iuiiqelkz45by [157/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/02/02475889161723f3ea6c09eb19f28f770ca81cf483ac156a1ac1d431a1f1c347 ==> Extracting py-filelock-3.29.0-trbchvihx7dpeigphhi5p4npumphjtlb from binary cache ==> py-filelock: Successfully installed py-filelock-3.29.0-trbchvihx7dpeigphhi5p4npumphjtlb Search: 0.00s. Fetch: 0.32s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.36s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-filelock-3.29.0-trbchvihx7dpeigphhi5p4npumphjtlb ==> Installing py-filelock-3.29.0-trbchvihx7dpeigphhi5p4npumphjtlb [158/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/dd/dd66c42b0ee133ac17d7ff5d176ae836f5add4186ffcfe13184ab3974df8ef9b ==> Extracting py-urllib3-2.6.3-c3nz2ltg4zqp2bpvwvzjmlf2utdlcdy3 from binary cache ==> py-urllib3: Successfully installed py-urllib3-2.6.3-c3nz2ltg4zqp2bpvwvzjmlf2utdlcdy3 Search: 0.00s. Fetch: 0.35s. Install: 0.05s. Extract: 0.02s. Relocate: 0.00s. Total: 0.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-urllib3-2.6.3-c3nz2ltg4zqp2bpvwvzjmlf2utdlcdy3 ==> Installing py-urllib3-2.6.3-c3nz2ltg4zqp2bpvwvzjmlf2utdlcdy3 [159/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/5e/5e094826734874348f869710a0703138e4c4b78c9e2a9776a229030ce3acfb46 ==> Extracting py-scikit-build-core-0.12.2-lxv5ljfo36qquifpq2hmo5l7hrwce2x5 from binary cache ==> py-scikit-build-core: Successfully installed py-scikit-build-core-0.12.2-lxv5ljfo36qquifpq2hmo5l7hrwce2x5 Search: 0.00s. Fetch: 0.45s. Install: 0.07s. Extract: 0.04s. Relocate: 0.00s. Total: 0.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-scikit-build-core-0.12.2-lxv5ljfo36qquifpq2hmo5l7hrwce2x5 ==> Installing py-scikit-build-core-0.12.2-lxv5ljfo36qquifpq2hmo5l7hrwce2x5 [160/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/90/903e859f778016df9467322570eb59532f3b086dcfa7ed51aed39240bc789bc6 ==> Extracting py-requests-2.33.1-p3bamljinj4q4lzaiac27afldwwpfxkj from binary cache ==> py-requests: Successfully installed py-requests-2.33.1-p3bamljinj4q4lzaiac27afldwwpfxkj Search: 0.00s. Fetch: 0.33s. Install: 0.05s. Extract: 0.01s. Relocate: 0.00s. Total: 0.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-requests-2.33.1-p3bamljinj4q4lzaiac27afldwwpfxkj ==> Installing py-requests-2.33.1-p3bamljinj4q4lzaiac27afldwwpfxkj [161/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9a/9a34251e0cc637ae8f58d2bc95aec47c77692ab182a796d8f96c045797bc62f8 ==> Extracting py-pybind11-3.0.2-bzc7njnyh64abs6w4m2cefc56royna3j from binary cache ==> py-pybind11: Successfully installed py-pybind11-3.0.2-bzc7njnyh64abs6w4m2cefc56royna3j Search: 0.00s. Fetch: 0.45s. Install: 0.07s. Extract: 0.04s. Relocate: 0.00s. Total: 0.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pybind11-3.0.2-bzc7njnyh64abs6w4m2cefc56royna3j ==> Installing py-pybind11-3.0.2-bzc7njnyh64abs6w4m2cefc56royna3j [162/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/04/0491e838421e24a518c6c7d2a28c80b63030d37a2f462661e1f8b584e5f3980b ==> Extracting py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr from binary cache ==> py-torch: Successfully installed py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr Search: 0.00s. Fetch: 2.01s. Install: 4.72s. Extract: 4.65s. Relocate: 0.03s. Total: 6.73s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr ==> Installing py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr [163/165] ==> Fetching gs://cp2k-spack-cache/blobs/sha256/55/55b6b572e5da309945c74a697caf774d34658aeefdbafcd1251168d7d3f68ed4 ==> Extracting deepmdkit-3.1.3-u7tbziubdog5q2kkcv55plakgi4p646x from binary cache ==> deepmdkit: Successfully installed deepmdkit-3.1.3-u7tbziubdog5q2kkcv55plakgi4p646x Search: 0.00s. Fetch: 0.50s. Install: 0.08s. Extract: 0.03s. Relocate: 0.01s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/deepmdkit-3.1.3-u7tbziubdog5q2kkcv55plakgi4p646x ==> Installing deepmdkit-3.1.3-u7tbziubdog5q2kkcv55plakgi4p646x [164/165] ==> No binary for gauxc-dev20260522-7olkxcklzgx67ig2wqasglocn6vid62e found: installing from source ==> Fetching https://huggingface.co/microsoft/skala-1.1/resolve/main/skala-1.1.fun ==> Moving resource stage source: /tmp/root/spack-stage/resource-skala_fun-7olkxcklzgx67ig2wqasglocn6vid62e/spack-src/ destination: /tmp/root/spack-stage/spack-stage-gauxc-dev20260522-7olkxcklzgx67ig2wqasglocn6vid62e/spack-src/skala-1.1.fun ==> No patches needed for gauxc ==> gauxc: Executing phase: 'cmake' ==> gauxc: Executing phase: 'build' ==> gauxc: Executing phase: 'install' ==> Pushed gauxc@dev20260522/7olkxck ==> gauxc: Pushed to build cache: 'local-cache' ==> gauxc: Successfully installed gauxc-dev20260522-7olkxcklzgx67ig2wqasglocn6vid62e Stage: 3.99s. Cmake: 6.80s. Build: 2m 51.62s. Install: 0.10s. Post-install: 0.94s. Total: 3m 4.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gauxc-dev20260522-7olkxcklzgx67ig2wqasglocn6vid62e ==> Installing gauxc-dev20260522-7olkxcklzgx67ig2wqasglocn6vid62e [165/165] ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view ==> Found no new compilers ==> Compilers are defined in the following files: /opt/cp2k/spack/spack/etc/spack/packages.yaml *** Installation of CP2K dependencies completed *** ---> Removed intermediate container 9ebc44dcf80f ---> 52cd50027b24 Step 12/27 : FROM build_deps AS build_cp2k ---> 52cd50027b24 Step 13/27 : RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu none -mpi mpich -ef openpmd ---> Running in d4f44446e63e make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 26.04 LTS" NAME="Ubuntu" VERSION_ID="26.04" VERSION="26.04 (Resolute Raccoon)" VERSION_CODENAME=resolute ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=resolute LOGO=ubuntu-logo INFO: Using bash version 5.3.9(1)-release INFO: Found Python 3.14.4 BUILD_DEPS = if_needed BUILD_DEPS_ONLY = no BUILD_SHARED_LIBS = ON CP2K_BUILD_TYPE = Release CP2K_VERSION = psmp CRAY = no DEPS_BUILD_TYPE = Release GCC_VERSION = 13 GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 2 (packages are built by spack concurrently) NUM_PROCS = 32 (processes) Physical cores = 32 (host view) REBUILD_CP2K = no RUN_TEST = no USE_CACHE = folder USE_EXTERNALS = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = PATH = /usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_FFTW3=ON -DCP2K_USE_DLAF=OFF -DCP2K_USE_OPENPMD=ON total used free shared buff/cache available Mem: 125Gi 2.6Gi 106Gi 40Mi 18Gi 123Gi Swap: 0B 0B 0B real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 515008 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 1048576 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) unlimited virtual memory (kbytes, -v) unlimited file locks (-x) unlimited cp2k_env ==> In environment cp2k_env Re-run cmake no build system arguments -- The Fortran compiler identification is GNU 13.4.0 -- The C compiler identification is GNU 13.4.0 -- The CXX compiler identification is GNU 13.4.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran-13 - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc-13 - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++-13 - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "2.5.1") -- Found Python: /opt/cp2k/spack/spack/opt/spack/view/bin/python3 (found version "3.14.4") found components: Interpreter -- Found MPI_C: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/view/include -- Found Blas: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr/lib/libopenblas.so -- Found Lapack: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr/lib/libopenblas.so ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxs-shared' -- Package 'libxs-shared' not found -- Checking for module 'libxs' -- Found libxs, version 0.0.0 -- Found LIBXS: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfxyu/ -- Could NOT find LIBXSMM (missing: CP2K_LIBXSMM_INCLUDE_DIR CP2K_LIBXSMM_LIBRARY) -- Using LIBXS 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/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 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- BLAS_LIBRARIES Not Given: Will Perform Search -- Checking if OpenMP is GNU -- Checking if OpenMP is GNU -- YES -- Could NOT find IntelMKL (missing: IntelMKL_LIBRARIES IntelMKL_INCLUDE_DIR lp64) -- Could NOT find IBMESSL (missing: IBMESSL_LIBRARIES IBMESSL_INCLUDE_DIR lp64) -- Could NOT find BLIS (missing: BLIS_LIBRARIES BLIS_INCLUDE_DIR lp64) -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- HIGHFIVE 2.10.1: (Re)Detecting Highfive dependencies (HIGHFIVE_USE_INSTALL_DEPS=NO) -- Found HDF5: hdf5-shared (found version "2.1.0") CMake Warning at spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveTargetDeps.cmake:34 (message): Parallel HDF5 requested but libhdf5 doesnt support it Call Stack (most recent call first): spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveConfig.cmake:93 (include) /usr/share/cmake-4.2/Modules/CMakeFindDependencyMacro.cmake:93 (find_package) /usr/share/cmake-4.2/Modules/CMakeFindDependencyMacro.cmake:125 (__find_dependency_common) spack/spack/opt/spack/view/lib/cmake/gauxc/gauxc-config.cmake:74 (find_dependency) CMakeLists.txt:762 (find_package) -- Found Torch: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr/lib/python3.14/site-packages/torch/lib/libtorch.so -- Found nlohmann_json: /opt/cp2k/spack/spack/opt/spack/view/share/cmake/nlohmann_json/nlohmann_jsonConfig.cmake (found version "3.12.0") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found Blas: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found LibVORI: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t/include -- Checking for module 'libint2' -- Package 'libint2' not found -- Found Libint2: /opt/cp2k/spack/spack/opt/spack/view/include -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: shared) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- DFTD4: found version 4.2.0, using v4.2+ API -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk/include -- Torch setting CMAKE_CXX_STANDARD to 20 -- Checking for modules 'mclf;mcl' -- Package 'mclf' not found -- Package 'mcl' not found -- Found MiMiC: True -- Found HDF5: hdf5-shared (found version "2.1.0") -- Found ADIOS2: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/adios2/adios2-config.cmake (found version "2.12.0") found components: CXX MPI -- Checking for module 'trexio' -- Package 'trexio' not found -- Found TrexIO: /opt/cp2k/spack/spack/opt/spack/view/include -- Found BLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found LAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so;-lm;-ldl -- Checking for module 'gmpxx' -- Found gmpxx, version 6.3.0 -- Checking for module 'gmp' -- Found gmp, version 6.3.0 -- Found GMPXX: /opt/cp2k/spack/spack/opt/spack/view/include -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test 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/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/openblas-0.3.33-7abnff2gzqjhu6qray2csv2bokfosvtr/lib/libopenblas.so - MPI - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich-5.0.1-bq43zt4gdteh3atetqazs54jdmpk4ybz/include;/opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so - MPI_F08: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k/spack/spack/opt/spack/view/include/ - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libxcf03.so.15;/opt/cp2k/spack/spack/opt/spack/view/lib/libxc.so.15 - GauXC - version: 1.0.0 - install directories: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/gauxc - Spglib - include directories: /opt/cp2k/spack/spack/opt/spack/view/include;$ - LibTorch - extra CXX flags: - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr/lib/python3.14/site-packages/torch/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr/lib/python3.14/site-packages/torch/include/torch/csrc/api/include - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr/lib/python3.14/site-packages/torch/lib/libtorch.so - HDF5 - version: 2.1.0 - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: hdf5-shared - openPMD - libraries : /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/openPMD - FFTW3 - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t/include - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-w5erw53iajtuptfsemlg7xn2mgugsy3t/lib/libfftw3.so - PLUMED - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk/include - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.0-ilygjilivt3b3mbb4fi5clkqd22toppk/lib/libplumed.so - LIBXS - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfxyu/ - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libxs.a - SpLA - include directories: /opt/cp2k/spack/spack/opt/spack/view/include;/opt/cp2k/spack/spack/opt/spack/view/include/spla - libraries: MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - MiMiC - include directories: /opt/cp2k/spack/spack/opt/spack/view/include/MiMiC/ - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmclf.so;/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmcl.so - DFTD4 - include directories : /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr/include/dftd4/GNU-13.4.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k/spack/spack/opt/spack/view/include/pace - libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - LibSMEAGOL - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a - TBLITE : - include directories : /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/tblite-0.6.0-zfhhz23cxx6zdyrscczkzmlxxti4kjkr/include/tblite/GNU-13.4.0 - tblite libraries : - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libint2.a - LibFCI - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: libfci::fci - Libvori - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a - ELPA - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - TREXIO - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libtrexio.so - GreenX - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb/include/greenX/GNU-13.4.0/common/modules - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libGXCommon.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_minimax.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - DLA-Future After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/install/bin psmp -- Configuring done (6.2s) -- 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/opt/spack/view/bin/ninja-build -v -j 32 --quiet /opt/cp2k/src/ace_c_api.cpp:11: warning: "COMPUTE_B_GRAD" redefined 11 | #define COMPUTE_B_GRAD | : note: this is the location of the previous definition /opt/cp2k/src/ace_c_api.cpp:12: warning: "EXTRA_C_PROJECTIONS" redefined 12 | #define EXTRA_C_PROJECTIONS | : note: this is the location of the previous definition /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:4790:27-27: 4790 | CALL MPI_Get_address(ptr, type_descriptor%base, ierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k/src/rpa_im_time_force_types.F:171:34: 171 | END MODULE rpa_im_time_force_types | ^ note: variable tracking size limit exceeded with '-fvar-tracking-assignments', retrying without /usr/bin/x86_64-linux-gnu-ld.bfd: src/CMakeFiles/cp2k.dir/aobasis/ai_contraction_sphi.F.o: warning: relocation against `dgemm_' in read-only section `.rodata' /usr/bin/x86_64-linux-gnu-ld.bfd: warning: creating DT_TEXTREL in a shared object *** Installing CP2K *** -- Install configuration: "Release" -- Creating symlink: cp2k.popt -> cp2k.psmp GAUXC_SKALA_MODEL = /opt/cp2k/install/share/gauxc/onedft_models/skala-1.1.fun LD_LIBRARY_PATH = "/opt/cp2k/install/lib:/opt/cp2k/spack/spack/opt/spack/view/lib64:/opt/cp2k/spack/spack/opt/spack/view/lib:/opt/cp2k/spack/venv/lib64:/opt/cp2k/spack/venv/lib:/opt/cp2k/spack/spack/opt/spack/view/lib/python3.14/site-packages/torch/lib:/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC" *** A regression test run can be launched with podman run -it --rm spack_psmp-gcc13 run_tests *** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with podman run -it --rm spack_psmp-gcc13 mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp ---> Removed intermediate container d4f44446e63e ---> 066582931593 Step 14/27 : FROM "${BASE_IMAGE}" AS install_cp2k ---> 30ba44506a6d Step 15/27 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends g++ g++-13 gcc gcc-13 gfortran gfortran-13 python3 && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 5e104c82cf3f Step 16/27 : WORKDIR /opt/cp2k ---> Using cache ---> 8e0d261c23ae Step 17/27 : COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack ---> b3a77db3cd42 Step 18/27 : COPY --from=build_cp2k /opt/cp2k/install ./install ---> 9da75698cdda Step 19/27 : COPY --from=build_cp2k /opt/cp2k/tests ./tests ---> 49cddefbaa3c Step 20/27 : COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks ---> f224adffe276 Step 21/27 : COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI ---> 51f310027a5e Step 22/27 : COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf ---> e698312b04f5 Step 23/27 : RUN ldconfig ---> Running in a39ebb19d9d6 ---> Removed intermediate container a39ebb19d9d6 ---> 452073a6e798 Step 24/27 : RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive || echo "ERROR: Tests failed" ---> Running in 37f45d428fb8 *************************** 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-2026-06-10_16-16-47 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False Binary dir: /opt/cp2k/install/bin CP2K data dir: /opt/cp2k/install/share/cp2k/data VERSION: psmp Flags: omp,libint,fftw3,libxc,gauxc,gauxc_mpi,gauxc_onedft,gauxc_host,elpa,parallel,scalapack,mpi_f08,cosma,ace,deepmd,libxs,plumed2,spglib,libdftd4,dftd4_v4_2,mctc-lib,tblite,sirius,libvori,libbqb,libtorch,mimic,libvdwxc,hdf5,trexio,libfci,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 QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-negf-xtb-1 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 435 test directories and 8 worker... >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/grid_unittest grid_unittest - OK ( 0.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/grid_unittest (1 of 435) done in 0.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/gemm_square_unittest (2 of 435) done in 0.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/memory_utilities_unittest (3 of 435) done in 0.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/orbital_transformation_matrices_unittest orbital_transformation_matrices_unittest - OK ( 0.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/orbital_transformation_matrices_unittest (4 of 435) done in 0.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/dbt_tas_unittest (5 of 435) done in 0.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/libcp2k_unittest (6 of 435) done in 0.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/gx_ac_unittest (7 of 435) done in 0.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/parallel_rng_types_unittest (8 of 435) done in 0.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/realspace_grid_cube_unittest realspace_grid_cube_unittest - OK ( 0.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/realspace_grid_cube_unittest (9 of 435) done in 0.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/dbt_unittest dbt_unittest - OK ( 1.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/dbt_unittest (10 of 435) done in 1.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/nequip_unittest nequip_unittest - OK ( 1.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/UNIT/nequip_unittest (11 of 435) done in 1.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pcc H2plus_pcc_paep.inp -0.5709639051 OK ( 1.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pcc (12 of 435) done in 1.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kubo-transport H2-kubo-ot.inp:Kubo_sigma_iso 0.290326773 OK ( 0.33 sec) H2-kubo-ot.inp:Kubo_internal_diag - OK ( 0.33 sec) H2-kubo-ot.inp:Kubo_reference - OK ( 0.33 sec) H2-kubo-diag-reuse.inp:Kubo_sigma_iso 0.290326774 OK ( 0.19 sec) H2-kubo-diag-reuse.inp:Kubo_reused_mos - OK ( 0.19 sec) H2-kubo-diag-reuse.inp:Kubo_reference - OK ( 0.19 sec) H2-kubo-gapw.inp:Kubo_sigma_iso 0.290798827 OK ( 0.37 sec) H2-kubo-gapw.inp:Kubo_internal_diag - OK ( 0.37 sec) H2-kubo-gapw.inp:Kubo_reference - OK ( 0.37 sec) H2-kubo-2d.inp:Kubo_sigma_iso_2d 2.68021048e-08 OK ( 0.45 sec) H2-kubo-2d.inp:Kubo_internal_diag - OK ( 0.45 sec) H2-kubo-2d.inp:Kubo_reference - OK ( 0.45 sec) H2-kubo-1d.inp:Kubo_sigma_iso_1d 3.19688732e-17 OK ( 0.78 sec) H2-kubo-1d.inp:Kubo_internal_diag - OK ( 0.78 sec) H2-kubo-1d.inp:Kubo_reference - OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kubo-transport (13 of 435) done in 6.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 4.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-monovalent (14 of 435) done in 4.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.544 OK ( 4.70 sec) C2_pbe_moment_kp.inp 0.344 OK ( 1.25 sec) C2_pbe_moment_kpset.inp -7100 OK ( 1.24 sec) CrSBr_open_shell.inp 0.0298 OK ( 1.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-moments-kpoints (15 of 435) done in 8.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-realspace 01_RIRS_G0W0_PBE_H2O.inp:RIRS_Grid 608 OK ( 2.51 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.152 OK ( 2.51 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.695 OK ( 2.51 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.846 OK ( 2.51 sec) 02_RIRS_G0W0_PBE0_H2O.inp 24.168 OK ( 3.26 sec) 03_RIRS_G0W0_PBE0_O2.inp:RIRS_Grid 672 OK ( 3.05 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_HOMO -6.683 OK ( 3.05 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_LUMO 10.743 OK ( 3.05 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_G0W0_direct_gap 21.699 OK ( 3.05 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_HOMO -6.419 OK ( 2.09 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_LUMO 16.905 OK ( 2.09 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_G0W0_direct_gap 23.324 OK ( 2.09 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.091 OK ( 2.17 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.531 OK ( 2.17 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.621 OK ( 2.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-realspace (16 of 435) done in 38.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d2-auto-ref pbe_dftd2_auto.inp -15.79967299 OK ( 2.13 sec) pbe_dftd2_overwrite.inp -15.80141941 OK ( 2.12 sec) blyp_dftd2_auto.inp -15.72374157 OK ( 1.98 sec) bp86_dftd2_auto.inp -15.87090468 OK ( 2.01 sec) b3lyp_dftd2_auto.inp -15.76060969 OK ( 2.02 sec) pbe0_dftd2_auto.inp -15.803975 OK ( 2.04 sec) tpss_dftd2_auto.inp -15.81786782 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d2-auto-ref (17 of 435) done in 14.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d3-auto-ref pbe_dftd3_auto.inp -15.79823912 OK ( 2.11 sec) blyp_dftd3_overwrite.inp -15.72056128 OK ( 2.00 sec) blyp_dftd3_auto.inp -15.72203183 OK ( 2.01 sec) bp86_dftd3_auto.inp -15.86955842 OK ( 2.02 sec) b3lyp_dftd3_auto.inp -15.75872597 OK ( 2.14 sec) pbe0_dftd3_auto.inp -15.80303941 OK ( 2.02 sec) tpss_dftd3_auto.inp -15.81605458 OK ( 2.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d3-auto-ref (18 of 435) done in 14.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d3-bj-auto-ref pbe_dftd3bj_auto.inp -15.80031351 OK ( 2.09 sec) blyp_dftd3bj_auto.inp -15.72599185 OK ( 1.82 sec) bp86_dftd3bj_auto.inp -15.87172923 OK ( 2.05 sec) b3lyp_dftd3bj_auto.inp -15.76212964 OK ( 2.10 sec) b3lyp_dftd3bj_overwrite.inp -15.76344211 OK ( 2.05 sec) pbe0_dftd3bj_auto.inp -15.80458919 OK ( 2.06 sec) tpss_dftd3bj_auto.inp -15.8182749 OK ( 2.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d3-bj-auto-ref (19 of 435) done in 14.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 0.53 sec) hp-dft_0eV.inp:M126 - OK ( 0.53 sec) hp-dft_1eV.inp:M011 -238.2315587 OK ( 1.03 sec) hp-dft_1eV.inp:M126 - OK ( 1.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/HP-DFT (20 of 435) done in 3.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d4-auto-ref blyp_dftd4_auto.inp -15.72527462 OK ( 1.79 sec) bp_dftd4_auto.inp -15.87044703 OK ( 1.93 sec) b3lyp_dftd4_auto.inp -15.76090587 OK ( 2.06 sec) pbe0_dftd4_auto.inp -15.80403625 OK ( 2.07 sec) tpss_dftd4_auto.inp -15.81778916 OK ( 2.36 sec) tpss_dftd4_overwrite.inp -15.81681789 OK ( 2.27 sec) scan_dftd4_auto.inp -15.79556081 OK ( 2.41 sec) r2scan_dftd4_auto.inp -15.79775098 OK ( 2.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-d4-auto-ref (21 of 435) done in 17.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-sf h2o_pade.inp:TDDFPT_Check_Energy 0.26282839 OK ( 0.72 sec) h2o_pade.inp:TDDFPT_Check_Osc_Strength - OK ( 0.72 sec) h2o_pbe.inp:TDDFPT_Check_Energy 0.25910299 OK ( 0.64 sec) h2o_pbe.inp:TDDFPT_Check_Osc_Strength - OK ( 0.64 sec) h2o_pbe0_col.inp:TDDFPT_Check_Energy 1.1975243 OK ( 4.54 sec) h2o_pbe0_col.inp:TDDFPT_Check_Osc_Strength - OK ( 4.54 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Energy 1.0887209 OK ( 3.15 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Osc_Strength - OK ( 3.15 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Energy 1.0951601 OK ( 2.75 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Osc_Strength - OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-sf (22 of 435) done in 23.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.15 sec) COBe_gfn1.inp -7.435245881 OK ( 0.11 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.07 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.05 sec) COBe_gfn1_force.inp 2e-08 OK ( 0.31 sec) H2SO4_gfn1_force.inp 2e-08 OK ( 1.05 sec) Hg2Cl2_gfn1_force.inp 1.1e-07 OK ( 0.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn1 (23 of 435) done in 2.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428318621 OK ( 0.33 sec) CH2O_gfn1.inp -7.850358429 OK ( 0.14 sec) Si_gfn1_fd.inp -14.4521173 OK ( 1.64 sec) Si_gfn1_kp.inp -14.70743018 OK ( 0.56 sec) Si_gfn1_kp_kpsym.inp:E_total -14.7226979 OK ( 0.75 sec) Si_gfn1_kp_kpsym.inp:N_special_kpoints 4 OK ( 0.75 sec) Si_gfn1_kp_spglib_backend.inp:E_total -14.7226979 OK ( 0.77 sec) Si_gfn1_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn1-periodic (24 of 435) done in 5.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.17 sec) COBe_ipea1.inp -7.710820337 OK ( 0.14 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.08 sec) CH2O_ipea1_force.inp 1e-08 OK ( 0.52 sec) COBe_ipea1_force.inp 2e-08 OK ( 0.36 sec) O2_ipea1_uks_force.inp 1e-08 OK ( 0.32 sec) Si_ipea1_kp_kpsym.inp:E_total -15.17907337 OK ( 0.80 sec) Si_ipea1_kp_kpsym.inp:N_special_kpoints 4 OK ( 0.80 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_stress_sum 1.623455e-06 OK ( 2.56 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_force_sum - OK ( 2.56 sec) Ar_fcc_ipea1_kp_debug.inp:N_special_kpoints 4 OK ( 2.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-ipea1 (25 of 435) done in 10.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 0.48 sec) o2.inp -147.6247602 OK ( 0.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hf-3c (26 of 435) done in 1.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 1.18 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 1.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-laplace (27 of 435) done in 2.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-scalapack-generalized real_kp.inp -46.84353976 OK ( 2.44 sec) complex_kp.inp -41.89708036 OK ( 0.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-scalapack-generalized (28 of 435) done in 2.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 3.87 sec) triclinic.inp 0.00280687395 OK ( 0.63 sec) stress_tensor.inp:M011 6.76148038 OK ( 0.73 sec) stress_tensor.inp:M031 620057.4644 OK ( 0.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-ace (29 of 435) done in 5.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 6.53 sec) h2o_pbe_opt.inp -16.93819803 OK ( 7.99 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 8.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-sf-force (30 of 435) done in 22.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-spgr-id copper.inp 225 OK ( 1.54 sec) quartz.inp 154 OK ( 7.36 sec) argon.inp 99 OK ( 2.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-spgr-id (31 of 435) done in 11.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1e-08 OK ( 0.74 sec) CH2O_gfn1_uks_force.inp 1e-08 OK ( 0.99 sec) O2_gfn1_uks_force.inp 1e-08 OK ( 0.34 sec) COBe_gfn1_fd_force.inp 3.26e-06 OK ( 0.52 sec) CH2O_gfn1_stress.inp 7.272e-09 OK ( 0.42 sec) Si_gfn1_fd_force.inp - OK ( 2.63 sec) Si_gfn1_fd_stress.inp 5.6312e-07 OK ( 1.12 sec) Si_gfn1_kp_stress.inp 9.086911e-06 OK ( 2.70 sec) Ar_fcc_gfn1_kp_debug.inp:DEBUG_stress_sum 1.482187e-06 OK ( 2.49 sec) Ar_fcc_gfn1_kp_debug.inp:DEBUG_force_sum - OK ( 2.49 sec) Ar_fcc_gfn1_kp_debug.inp:N_special_kpoints 4 OK ( 2.49 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_stress_sum 1.482187e-06 OK ( 2.50 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK ( 2.50 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK ( 2.50 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_stress_sum 4.6004e-07 OK ( 0.40 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 4.39101e-07 OK ( 0.40 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_force_sum 5e-08 OK ( 0.40 sec) Ar2_chain_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK ( 0.40 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_stress_sum 4.59613e-07 OK ( 0.42 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_periodic_stress_sum 4.39277e-07 OK ( 0.42 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_force_sum 5e-08 OK ( 0.42 sec) Ar2_chain_gfn1_y_kp_debug.inp:N_special_kpoints 1 OK ( 0.42 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 2.139238e-06 OK ( 1.79 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 1.893338e-06 OK ( 1.79 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_force_sum 2.9e-07 OK ( 1.79 sec) Ar_layer_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK ( 1.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn1-grad (32 of 435) done in 34.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 1.94 sec) RPA_SIGMA_H2O_minimax.inp -17.19013975 OK ( 2.02 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 1.11 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 1.05 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-sigma (33 of 435) done in 8.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.06 sec) Ag.inp -5315.691187 OK ( 0.18 sec) Al.inp -242.8152325 OK ( 0.14 sec) Am.inp -30427.7928 OK ( 0.23 sec) Ar.inp -526.6944468 OK ( 0.10 sec) As.inp -2260.822277 OK ( 0.16 sec) At.inp -21838.16713 OK ( 0.03 sec) Au.inp -19017.20379 OK ( 0.10 sec) Ba.inp -8135.267023 OK ( 0.05 sec) Be.inp -12.02866675 OK ( 0.04 sec) Bi.inp -21538.49206 OK ( 0.23 sec) B.inp -24.64299612 OK ( 0.18 sec) Bk.inp -29092.10294 OK ( 0.09 sec) Br.inp -2573.230345 OK ( 0.03 sec) Ca.inp -36.62434872 OK ( 0.04 sec) Cd.inp -4755.162251 OK ( 0.03 sec) Ce.inp -7580.953296 OK ( 0.07 sec) Cf.inp -32945.089 OK ( 0.05 sec) C.inp -37.80045348 OK ( 0.10 sec) Cl.inp -12.014422 OK ( 0.04 sec) Cm.inp -32145.5875 OK ( 0.05 sec) Co.inp -1380.064009 OK ( 0.08 sec) Cr.inp -1048.280115 OK ( 0.09 sec) Cs.inp -7783.852859 OK ( 0.15 sec) Cu.inp -1660.94758 OK ( 0.23 sec) Dy.inp -12424.35925 OK ( 0.14 sec) Er.inp -13365.37635 OK ( 0.10 sec) Es.inp -28975.41815 OK ( 0.02 sec) Eu.inp -11038.90094 OK ( 0.13 sec) Fe.inp -1269.185907 OK ( 0.03 sec) F.inp -24.15593024 OK ( 0.04 sec) Fm.inp -31274.34582 OK ( 0.11 sec) Fr.inp -24256.5335 OK ( 0.10 sec) Ga.inp -141.3051365 OK ( 0.04 sec) Gd.inp -10382.68767 OK ( 0.07 sec) Ge.inp -2076.605271 OK ( 0.18 sec) He.inp -2.855160426 OK ( 0.07 sec) Hf.inp -14315.15786 OK ( 0.05 sec) Hg.inp -18489.96942 OK ( 0.24 sec) H.inp -0.4576486485 OK ( 0.03 sec) Ho.inp -12061.46364 OK ( 0.11 sec) I.inp -6277.337938 OK ( 0.02 sec) In.inp -5742.002592 OK ( 0.14 sec) Ir.inp -16809.39285 OK ( 0.16 sec) K.inp -599.8947678 OK ( 0.04 sec) Kr.inp -1202.23854 OK ( 0.04 sec) La.inp -8907.178393 OK ( 0.04 sec) Li.inp -7.448964316 OK ( 0.02 sec) Lr.inp -33560.76145 OK ( 0.06 sec) Lu.inp -13847.75484 OK ( 0.05 sec) Md.inp -32034.92039 OK ( 0.07 sec) Mg.inp -199.838236 OK ( 0.03 sec) Mn.inp -1148.426746 OK ( 0.08 sec) Mo.inp -7.280764062 OK ( 0.04 sec) Na.inp -162.1643619 OK ( 0.21 sec) Nb.inp -3788.706945 OK ( 0.06 sec) Nd.inp -9285.360557 OK ( 0.15 sec) Ne.inp -128.7412924 OK ( 0.15 sec) Ni.inp -1507.584369 OK ( 0.13 sec) N.inp -54.32439274 OK ( 0.05 sec) No.inp -32781.06299 OK ( 0.05 sec) Np.inp -26324.22702 OK ( 0.05 sec) O.inp -74.91645222 OK ( 0.04 sec) Os.inp -16293.59374 OK ( 0.08 sec) Pa.inp -25009.63765 OK ( 0.08 sec) Pb.inp -19523.62004 OK ( 0.17 sec) Pd.inp -4937.941494 OK ( 0.21 sec) P.inp -341.0254221 OK ( 0.36 sec) Pm.inp -9651.249736 OK ( 0.14 sec) Po.inp -20670.5023 OK ( 0.12 sec) Pr.inp -8895.9693 OK ( 0.06 sec) Pt.inp -16995.85582 OK ( 0.05 sec) Pu.inp -27028.45989 OK ( 0.18 sec) Ra.inp -14723.1044 OK ( 0.05 sec) Rb.inp -2936.319637 OK ( 0.12 sec) Re.inp -15779.78313 OK ( 0.05 sec) Rh.inp -4682.99153 OK ( 0.04 sec) Rn.inp -21819.77638 OK ( 0.20 sec) Ru.inp -4438.88236 OK ( 0.09 sec) Sb.inp -6310.230408 OK ( 0.09 sec) Sc.inp -758.6652874 OK ( 0.07 sec) Se.inp -2401.12096 OK ( 0.13 sec) Si.inp -289.360567 OK ( 0.11 sec) S.inp -398.0932977 OK ( 0.17 sec) Sm.inp -10038.12256 OK ( 0.20 sec) Sn.inp -6019.814832 OK ( 0.11 sec) Sr.inp -3129.388219 OK ( 0.07 sec) Ta.inp -14795.4749 OK ( 0.10 sec) Tb.inp -11229.64912 OK ( 0.06 sec) Tc.inp -4206.714144 OK ( 0.05 sec) Te.inp -6614.277191 OK ( 0.14 sec) Th.inp -24362.66531 OK ( 0.16 sec) Ti.inp -849.0698698 OK ( 0.15 sec) Tl.inp -18964.98039 OK ( 0.09 sec) Tm.inp -12943.67323 OK ( 0.17 sec) U.inp -25598.13038 OK ( 0.21 sec) V.inp -941.6606751 OK ( 0.06 sec) W.inp -15283.01803 OK ( 0.19 sec) Xe.inp -5307.534782 OK ( 0.07 sec) Yb.inp -13395.79405 OK ( 0.06 sec) Y.inp -3333.557346 OK ( 0.05 sec) Zn.inp -1699.535304 OK ( 0.03 sec) Zr.inp -3536.662608 OK ( 0.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-1 (34 of 435) done in 10.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.16 sec) ch2o_2.inp - OK ( 0.34 sec) ch2o_3.inp -6.465397793 OK ( 0.13 sec) ch2o_4.inp - OK ( 1.02 sec) ch2o_5.inp - OK ( 0.35 sec) ch2o_6.inp - OK ( 0.39 sec) ch2o_7.inp - OK ( 0.60 sec) ch2o_8.inp - OK ( 0.71 sec) ch2o_9.inp - OK ( 0.40 sec) si_kp.inp - OK ( 8.34 sec) si_kp_kpsym.inp:E_total -13.9258635 OK ( 0.87 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK ( 0.87 sec) si_kp_kpsym.inp:M072 1.80909969e-15 OK ( 0.87 sec) si_kp_kpsym.inp:M031 26111.39423 OK ( 0.87 sec) si_kp_kpsym_atomdisp.inp:E_total -13.92586349 OK ( 1.07 sec) si_kp_kpsym_atomdisp.inp:N_special_kpoints 12 OK ( 1.07 sec) si_kp_spglib_backend.inp:E_total -13.9258635 OK ( 0.76 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 0.76 sec) si_kp_spglib_backend.inp:M072 1.80909969e-15 OK ( 0.76 sec) si_kp_spglib_backend.inp:M031 26111.39423 OK ( 0.76 sec) si_kp_spglib_reduction_atomdisp.inp:E_total -13.92586349 OK ( 0.87 sec) si_kp_spglib_reduction_atomdisp.inp:N_special_kpoints 12 OK ( 0.87 sec) si_kp_kpsym_debug_stress.inp:E_total -13.92597057 OK ( 3.55 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 32 OK ( 3.55 sec) si_kp_kpsym_debug_stress.inp:M042 2.89299e-07 OK ( 3.55 sec) si_smear.inp - OK ( 2.83 sec) SiC_virial.inp - OK ( 0.95 sec) SiC-stress.inp 9.5554611e-05 OK ( 3.34 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_stress_sum 5.437086e-06 OK ( 2.08 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_periodic_stress_sum 1.206356e-06 OK ( 2.08 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_force_sum 1.31e-06 OK ( 2.08 sec) Si_gfn0_1d_x_diag_debug.inp:N_special_kpoints 1 OK ( 2.08 sec) H2O_gfn0_mol_debug.inp:DEBUG_stress_sum 1.982e-09 OK ( 0.42 sec) H2O_gfn0_mol_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.42 sec) H2O_gfn0_uks_mol_debug.inp:DEBUG_stress_sum 3.391e-09 OK ( 0.66 sec) H2O_gfn0_uks_mol_debug.inp:DEBUG_force_sum - OK ( 0.66 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_stress_sum 7.555377e-06 OK ( 0.76 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_periodic_stress_sum 3.097468e-06 OK ( 0.76 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_force_sum 4.7e-07 OK ( 0.76 sec) H2O_gfn0_yz_kp_debug.inp:N_special_kpoints 2 OK ( 0.76 sec) ch2o_eeq.inp -7.844987647 OK ( 0.16 sec) ch2o_eloc.inp - OK ( 0.27 sec) ch2o_eper.inp - OK ( 0.38 sec) ch2o_ls1.inp -6.465159721 OK ( 0.11 sec) ch2o_ls2.inp - OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0 (35 of 435) done in 56.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.21 sec) ch2o_t02.inp - OK ( 0.08 sec) ch2o_t03.inp - OK ( 0.38 sec) ch2o_t04.inp - OK ( 0.39 sec) ch2o_t05.inp - OK ( 0.29 sec) ch2o_t06.inp - OK ( 0.33 sec) ch2o_t07.inp - OK ( 0.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-d (36 of 435) done in 2.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.05 sec) AgCl.inp -8.656105615 OK ( 0.05 sec) Al2O3.inp -12.29539878 OK ( 0.04 sec) Al2S3.inp -12.5374185 OK ( 0.04 sec) AlCl3.inp -14.2835809 OK ( 0.04 sec) AlF3.inp -13.06788596 OK ( 0.04 sec) AlH3.inp -3.106412075 OK ( 0.04 sec) AlN.inp -4.141534847 OK ( 0.04 sec) As4.inp -9.880813017 OK ( 0.03 sec) As4S4.inp -22.87205746 OK ( 0.04 sec) AsCl3.inp -15.43580398 OK ( 0.04 sec) AsCl6-.inp -29.81804828 OK ( 0.04 sec) AsH3.inp -4.126678762 OK ( 0.04 sec) Au2.inp -9.655921646 OK ( 0.04 sec) Au3-.inp -16.0688074 OK ( 0.04 sec) AuCl.inp -9.158110105 OK ( 0.04 sec) AuCl3.inp -17.72438631 OK ( 0.04 sec) B2H6.inp -5.980523221 OK ( 0.04 sec) B3N3H6.inp -16.38964391 OK ( 0.04 sec) B4H4.inp -7.188707801 OK ( 0.04 sec) BaF.inp -4.43964478 OK ( 0.04 sec) BaF2.inp -8.500688056 OK ( 0.04 sec) BaH2.inp -1.779303536 OK ( 0.04 sec) BaO.inp -3.948400164 OK ( 0.04 sec) BaS.inp -4.014587342 OK ( 0.04 sec) Be2F4.inp -17.35783996 OK ( 0.04 sec) Be2H4.inp -4.020034711 OK ( 0.04 sec) Be4.inp -3.044968672 OK ( 0.03 sec) BeC2H6.inp -8.345348532 OK ( 0.04 sec) BeF2O2H4.inp -17.40541152 OK ( 0.04 sec) BeH2.inp -1.982493715 OK ( 0.04 sec) BeS.inp -4.064521786 OK ( 0.04 sec) BF3.inp -13.08398342 OK ( 0.04 sec) BH3.inp -2.991981911 OK ( 0.04 sec) BH3CO.inp -8.393510447 OK ( 0.05 sec) BH3NH3.inp -7.612903827 OK ( 0.04 sec) BiCl6-.inp -29.88025576 OK ( 0.04 sec) BiF.inp -6.319637756 OK ( 0.04 sec) BiF3.inp -14.22808929 OK ( 0.04 sec) BiH3.inp -4.310727187 OK ( 0.04 sec) BiO2.inp -8.976030369 OK ( 0.04 sec) Br2.inp -7.305471219 OK ( 0.03 sec) BrCl.inp -7.933305517 OK ( 0.04 sec) BrO4-.inp -18.1438955 OK ( 0.06 sec) C2H2.inp -5.277118305 OK ( 0.07 sec) C2H3N.inp -8.708577737 OK ( 0.06 sec) C2H4.inp -6.423890202 OK ( 0.12 sec) C2H6.inp -7.582009082 OK ( 0.06 sec) C4H4.inp -10.46894372 OK ( 0.04 sec) C6H6.inp -15.95636304 OK ( 0.05 sec) CaCl2.inp -9.385169245 OK ( 0.06 sec) CaF2.inp -8.491955648 OK ( 1.23 sec) CaH2.inp -1.807855056 OK ( 1.28 sec) CdF2.inp -8.668661447 OK ( 0.24 sec) CdMe2.inp -8.400756962 OK ( 0.35 sec) CF4.inp -17.58734142 OK ( 0.65 sec) CH2O.inp -6.465899467 OK ( 0.17 sec) CH2O2.inp -9.656800664 OK ( 0.59 sec) CH3N.inp -6.689209711 OK ( 0.09 sec) CH3OH.inp -7.59482975 OK ( 0.06 sec) CH4.inp -4.357850871 OK ( 0.11 sec) Cl2.inp -8.551100291 OK ( 0.14 sec) ClF.inp -8.095206533 OK ( 0.23 sec) ClF3.inp -15.7987664 OK ( 0.13 sec) CO.inp -5.345596051 OK ( 0.04 sec) CO2.inp -8.690387504 OK ( 0.08 sec) CoCl3.inp -16.59410031 OK ( 2.12 sec) CoF2.inp -11.54744324 OK ( 2.13 sec) CoF3.inp -15.40794823 OK ( 0.75 sec) CrCl3.inp -15.13271028 OK ( 0.94 sec) CrCO6.inp -34.5761695 OK ( 1.32 sec) CrF3.inp -14.00451624 OK ( 0.88 sec) CrO3.inp -12.14640481 OK ( 0.10 sec) CS2.inp -8.592940346 OK ( 0.04 sec) CsF.inp -4.419960884 OK ( 0.04 sec) CsH.inp -1.063894629 OK ( 0.12 sec) CsO.inp -3.73767445 OK ( 0.11 sec) Cu2.inp -9.04996647 OK ( 0.15 sec) Cu2O.inp -12.32438778 OK ( 0.30 sec) Cu2S.inp -12.4221824 OK ( 0.96 sec) CuCl.inp -8.869718148 OK ( 0.60 sec) CuCN.inp -9.578391375 OK ( 0.09 sec) CuF.inp -8.449431919 OK ( 0.10 sec) CuH.inp -5.132478991 OK ( 1.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m1 (37 of 435) done in 19.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.48 sec) H2O-6.inp -17.14603642 OK ( 0.18 sec) H2-geo-1.inp -0.5853180852 OK ( 0.27 sec) H2-geo-2.inp -1.123652437 OK ( 0.76 sec) H2-geo-3.inp -1.123645498 OK ( 0.70 sec) H2-geo-4.inp -1.091085736 OK ( 2.09 sec) H2-geo-5.inp -1.151548651 OK ( 5.26 sec) Cu.inp -64.51883503 OK ( 0.63 sec) H2O-debug-1.inp -8.120845918 OK ( 0.91 sec) H2O-debug-2.inp -16.00183627 OK ( 0.48 sec) H2O-debug-3.inp -15.74262975 OK ( 0.44 sec) H2O-debug-4.inp -15.74262975 OK ( 0.46 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.09 sec) H2O-debug-6.inp -0.5351259941 OK ( 3.72 sec) H2O-debug-7.inp -34.0112205 OK ( 3.23 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.07 sec) C2H4-meta.inp -14.34745108 OK ( 0.63 sec) test-pdb.inp -115.7799696 OK ( 1.08 sec) H2O+SC.inp - OK ( 0.71 sec) spin_restraint.inp -4.638751145 OK ( 1.99 sec) H2O-meta_g.inp -17.16168354 OK ( 1.94 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.42 sec) H2O-7.inp -17.14737299 OK ( 0.76 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.42 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.42 sec) H2O_wavelet_XY.inp -16.58705135 OK ( 1.13 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.42 sec) H2O_wavelet_YZ.inp -16.58705135 OK ( 1.33 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.47 sec) H2O-8.inp -16.99998002 OK ( 0.38 sec) H2O-9.inp -17.16151289 OK ( 1.96 sec) H.inp -0.4034550831 OK ( 0.33 sec) basis_none_1.inp -17.10979009 OK ( 3.09 sec) basis_none_2.inp -17.1109803 OK ( 0.89 sec) cell-1.inp -21.04955836 OK ( 0.26 sec) cell-2.inp -21.04965587 OK ( 0.25 sec) He3_multi_ddapc.inp -7.583748827 OK ( 1.10 sec) N.inp -9.739199222 OK ( 1.89 sec) N_notfixedMM.inp -9.739199222 OK ( 1.89 sec) h2o-otdiag.inp -17.09951347 OK ( 1.36 sec) h2o-diag.inp -16.10105776 OK ( 0.90 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.71 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 17.31 sec) H2O-extpot.inp -17.14000272 OK ( 1.60 sec) H-extpot.inp 0.3675831492 OK ( 0.66 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.16 sec) H2O-read_cube.inp -17.16506959 OK ( 2.85 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 2.36 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.16 sec) H2O-gapw.inp -17.13880432 OK ( 3.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-4 (38 of 435) done in 82.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.80 sec) FeCO5.inp -30.21332664 OK ( 1.01 sec) FeF2.inp -10.8998279 OK ( 0.30 sec) FeF3.inp -14.93281772 OK ( 0.10 sec) FeO.inp -6.353508318 OK ( 0.05 sec) Ferrocen.inp -29.90096908 OK ( 0.09 sec) GaCl.inp -5.511320847 OK ( 0.07 sec) GaCl3.inp -14.19720564 OK ( 0.38 sec) GaF.inp -5.104905001 OK ( 1.18 sec) GaF2.inp -8.993759412 OK ( 0.45 sec) GaH3.inp -2.972103902 OK ( 0.12 sec) GaO.inp -4.420472481 OK ( 0.07 sec) GeCl4.inp -19.3069569 OK ( 0.55 sec) GeF3.inp -13.61805273 OK ( 0.91 sec) GeF4.inp -17.5502147 OK ( 0.74 sec) GeH4.inp -4.345057439 OK ( 0.10 sec) GeO.inp -5.249916206 OK ( 1.16 sec) GeO2.inp -8.469995747 OK ( 0.11 sec) H2.inp -1.150083293 OK ( 1.30 sec) H2CO3.inp -13.04513493 OK ( 0.13 sec) H2O.inp -4.365738496 OK ( 1.46 sec) H2O2.inp -7.564973739 OK ( 1.27 sec) H2SO4.inp -17.37065108 OK ( 0.17 sec) H3PO4.inp -17.16479871 OK ( 0.51 sec) HBr.inp -4.210688744 OK ( 0.52 sec) HCBr3.inp -13.60199938 OK ( 0.07 sec) HCl.inp -4.842721013 OK ( 0.36 sec) HCN.inp -5.576306015 OK ( 0.46 sec) HCP.inp -5.004362846 OK ( 0.10 sec) HF.inp -4.418713621 OK ( 0.07 sec) HfF.inp -5.421926257 OK ( 0.08 sec) HfF3.inp -13.58764143 OK ( 0.46 sec) HfO.inp -4.808601009 OK ( 0.08 sec) HfO2.inp -8.203605108 OK ( 0.12 sec) Hg2Cl2.inp -10.41691958 OK ( 0.09 sec) HgF2.inp -8.640637525 OK ( 0.07 sec) HgMe2.inp -8.408637383 OK ( 0.98 sec) HNC.inp -5.55091594 OK ( 0.14 sec) HNO.inp -6.65546885 OK ( 0.05 sec) HNO2.inp -9.952371505 OK ( 0.09 sec) HNO3.inp -13.23462329 OK ( 0.05 sec) HSH.inp -4.370927596 OK ( 0.04 sec) HSSH.inp -7.628180053 OK ( 0.06 sec) I2.inp -7.030125855 OK ( 0.29 sec) ICl.inp -7.796551323 OK ( 1.21 sec) IH.inp -4.068709464 OK ( 0.10 sec) InCl.inp -5.623225027 OK ( 0.83 sec) InCl3.inp -14.23500389 OK ( 0.76 sec) InH.inp -1.86862794 OK ( 0.14 sec) InH3.inp -2.987994043 OK ( 0.14 sec) InO.inp -4.489317756 OK ( 0.27 sec) IO4-.inp -17.97216477 OK ( 1.21 sec) IrF6.inp -27.27466199 OK ( 0.62 sec) K2S.inp -4.187998134 OK ( 0.24 sec) K3P.inp -3.495781175 OK ( 0.08 sec) KBr.inp -4.126324824 OK ( 0.76 sec) KCl.inp -4.740300823 OK ( 0.20 sec) KF.inp -4.358522443 OK ( 0.17 sec) KH.inp -1.021189465 OK ( 0.07 sec) KI.inp -3.988171031 OK ( 0.47 sec) Li2.inp -0.6815922908 OK ( 0.99 sec) Li2O.inp -4.100563703 OK ( 0.44 sec) Li4C4H12.inp -16.78230316 OK ( 1.22 sec) Li4Cl4.inp -18.91826584 OK ( 1.30 sec) Li4H4.inp -4.261695094 OK ( 1.23 sec) Li8.inp -3.34760755 OK ( 0.28 sec) LiBH4.inp -4.039030652 OK ( 0.08 sec) LiCl.inp -4.72398896 OK ( 0.07 sec) LiF.inp -4.384140977 OK ( 1.15 sec) LiH.inp -0.9940179145 OK ( 0.96 sec) LiSLi.inp -4.152473589 OK ( 0.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m2 (39 of 435) done in 32.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.37 sec) MgCl2.inp -9.392185995 OK ( 0.13 sec) MgF.inp -4.613693406 OK ( 1.31 sec) MgF2.inp -8.645705675 OK ( 0.06 sec) MgH2.inp -1.912928207 OK ( 0.07 sec) MnF2.inp -10.55941379 OK ( 0.53 sec) MnO.inp -5.860765651 OK ( 0.99 sec) MnO2.inp -9.256742514 OK ( 0.92 sec) MnO3F.inp -16.68435911 OK ( 0.12 sec) MnO4-.inp -17.54195827 OK ( 0.07 sec) MnS.inp -5.927588246 OK ( 0.05 sec) MoCO6.inp -34.62984594 OK ( 0.08 sec) MoF3.inp -13.93667354 OK ( 0.05 sec) MoH.inp -2.594110357 OK ( 2.18 sec) MoO2.inp -8.770567595 OK ( 0.17 sec) MoO3.inp -12.15282653 OK ( 0.05 sec) N2.inp -5.781576296 OK ( 0.06 sec) N2H2.inp -6.878742352 OK ( 0.07 sec) N2H4.inp -8.019588617 OK ( 0.11 sec) N4.inp -11.52978573 OK ( 1.21 sec) Na2O.inp -4.168355281 OK ( 0.37 sec) Na2S.inp -4.200485931 OK ( 0.11 sec) Na3N.inp -4.296003567 OK ( 0.09 sec) Na3P.inp -3.615997302 OK ( 0.05 sec) NaCl.inp -4.748895885 OK ( 0.10 sec) NaF.inp -4.410575606 OK ( 0.04 sec) NaH.inp -1.020505637 OK ( 0.06 sec) NbF3.inp -13.47945414 OK ( 0.06 sec) NbO.inp -5.016625981 OK ( 0.05 sec) NbO2.inp -8.318356431 OK ( 0.04 sec) NbO2F.inp -12.24306143 OK ( 0.05 sec) NF3.inp -14.42165224 OK ( 0.05 sec) NH3.inp -4.573559477 OK ( 0.06 sec) NH4F.inp -9.002414998 OK ( 0.14 sec) NiCl2.inp -12.54409984 OK ( 0.13 sec) NiCO4.inp -25.45727309 OK ( 1.04 sec) NiF2.inp -11.72439306 OK ( 0.08 sec) NiF3.inp -15.6461536 OK ( 1.90 sec) NiO.inp -7.111157404 OK ( 0.07 sec) NiS.inp -7.175456346 OK ( 1.38 sec) OF2.inp -10.87932702 OK ( 0.08 sec) OsCO5.inp -30.07986306 OK ( 0.07 sec) OsO2.inp -9.598556425 OK ( 0.10 sec) OsO3.inp -12.96206395 OK ( 0.07 sec) OsO4.inp -16.31898419 OK ( 0.05 sec) OsOF5.inp -26.04980911 OK ( 0.21 sec) P2.inp -4.742227328 OK ( 0.07 sec) PbF3.inp -13.99270027 OK ( 0.07 sec) PbH4.inp -4.711782629 OK ( 0.42 sec) PbO.inp -5.619868994 OK ( 0.09 sec) PbO2.inp -8.79035177 OK ( 0.09 sec) PdCO4.inp -25.57081422 OK ( 0.37 sec) PdF.inp -7.938379429 OK ( 0.07 sec) PdO2.inp -10.44545656 OK ( 0.06 sec) PF3.inp -14.04568251 OK ( 0.09 sec) PF5.inp -21.83858772 OK ( 0.83 sec) PH3.inp -4.100332254 OK ( 0.07 sec) PLi3.inp -3.486077 OK ( 0.06 sec) PtCO4.inp -25.71682795 OK ( 0.15 sec) PtO.inp -7.355280342 OK ( 0.15 sec) PtO2.inp -10.64484082 OK ( 0.07 sec) RbF.inp -4.351287738 OK ( 0.06 sec) RbH.inp -1.004375511 OK ( 0.05 sec) RbO.inp -3.628295806 OK ( 0.06 sec) ReH.inp -3.282312806 OK ( 1.38 sec) ReO.inp -6.026263145 OK ( 0.16 sec) ReO2.inp -9.393111544 OK ( 0.18 sec) ReO3.inp -12.73387315 OK ( 0.70 sec) ReO3F.inp -16.77291174 OK ( 0.06 sec) RhF.inp -7.650334799 OK ( 0.07 sec) RhF4.inp -19.36967113 OK ( 1.44 sec) RhF6.inp -27.25185138 OK ( 0.11 sec) RhO.inp -6.979141996 OK ( 0.19 sec) RuCO5.inp -30.29811076 OK ( 0.15 sec) RuF.inp -7.062978907 OK ( 0.49 sec) RuO.inp -6.424292147 OK ( 0.30 sec) RuO2.inp -9.841781632 OK ( 0.10 sec) RuO4.inp -16.44658402 OK ( 0.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m3 (40 of 435) done in 23.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.78 sec) S5.inp -16.27446853 OK ( 0.40 sec) SbCl6-.inp -29.94137833 OK ( 0.08 sec) SbF.inp -6.379006322 OK ( 0.09 sec) SbF3.inp -14.27170662 OK ( 0.11 sec) SbH3.inp -4.311311563 OK ( 0.08 sec) SbO2.inp -9.012729854 OK ( 0.10 sec) ScCl3.inp -14.14482158 OK ( 0.45 sec) ScF3.inp -12.9695743 OK ( 0.40 sec) ScH3.inp -3.007556259 OK ( 0.13 sec) ScO.inp -4.374475829 OK ( 0.09 sec) Se8.inp -26.18477064 OK ( 0.07 sec) SeH2.inp -4.339622909 OK ( 0.05 sec) SeO.inp -6.446075974 OK ( 0.05 sec) SeO2.inp -9.723109944 OK ( 0.04 sec) SF2.inp -10.90552871 OK ( 0.25 sec) SF4.inp -18.66519814 OK ( 0.06 sec) SF6.inp -26.38166868 OK ( 0.07 sec) SiCl4.inp -19.0830335 OK ( 0.07 sec) SiF4.inp -17.36211137 OK ( 0.05 sec) SiH4.inp -4.095031344 OK ( 0.07 sec) SiO2.inp -8.284352192 OK ( 0.13 sec) SiS2.inp -8.371990036 OK ( 0.23 sec) SnF3.inp -13.93960795 OK ( 0.09 sec) SnH4.inp -4.676043058 OK ( 0.50 sec) SnO.inp -5.572611669 OK ( 0.29 sec) SnO2.inp -8.759791868 OK ( 0.10 sec) SrF.inp -4.458069909 OK ( 0.05 sec) SrF2.inp -8.500002816 OK ( 0.08 sec) SrH2.inp -1.782507741 OK ( 0.06 sec) SrO.inp -3.941307304 OK ( 0.09 sec) SrS.inp -4.010532015 OK ( 0.33 sec) TaF.inp -5.709030875 OK ( 0.06 sec) TaF3.inp -13.60116457 OK ( 0.20 sec) TaO2F.inp -12.29335022 OK ( 0.16 sec) Tc2O7.inp -28.52672408 OK ( 0.24 sec) TcO.inp -5.891748033 OK ( 0.04 sec) TcO3F.inp -16.55213878 OK ( 0.05 sec) TeF3.inp -14.68730354 OK ( 0.13 sec) TeH2.inp -4.262667262 OK ( 0.05 sec) TeO.inp -6.30446823 OK ( 0.14 sec) TeO2.inp -9.559796494 OK ( 0.08 sec) TiCl4.inp -18.96727086 OK ( 0.10 sec) TiCO4.inp -23.06285992 OK ( 0.09 sec) TiF3.inp -13.48535363 OK ( 0.78 sec) TiF4.inp -17.50181446 OK ( 0.39 sec) TiH4.inp -4.039361046 OK ( 0.11 sec) TiO.inp -4.766038462 OK ( 0.19 sec) TiO2.inp -8.196609444 OK ( 0.20 sec) TiS2.inp -8.278087397 OK ( 0.31 sec) TlCl.inp -6.197776656 OK ( 0.21 sec) TlCl3.inp -14.73857272 OK ( 0.08 sec) TlH.inp -2.412520135 OK ( 0.81 sec) TlH3.inp -3.477675459 OK ( 0.66 sec) TlO.inp -5.05567113 OK ( 0.31 sec) VH5.inp -4.723625919 OK ( 0.19 sec) VO.inp -5.02348527 OK ( 0.06 sec) VOF3.inp -16.91659417 OK ( 0.06 sec) WCO6.inp -34.89602029 OK ( 0.11 sec) WF3.inp -14.2231714 OK ( 0.10 sec) WH.inp -2.875185233 OK ( 0.06 sec) WO.inp -5.716593969 OK ( 0.06 sec) WO2.inp -9.083343814 OK ( 0.09 sec) WO3.inp -12.47595054 OK ( 0.09 sec) XeF2.inp -11.66165246 OK ( 0.07 sec) XeF4.inp -19.41968132 OK ( 0.07 sec) XeOF4.inp -22.69838737 OK ( 0.11 sec) YF.inp -5.086907324 OK ( 0.07 sec) YF3.inp -12.98296312 OK ( 0.06 sec) YO.inp -4.448124159 OK ( 0.14 sec) ZnCl2.inp -9.468954219 OK ( 0.09 sec) ZnF2.inp -8.664635271 OK ( 0.30 sec) ZnH2.inp -2.045940206 OK ( 0.39 sec) ZnMe2.inp -8.387596065 OK ( 1.26 sec) ZrF.inp -5.413869626 OK ( 0.33 sec) ZrF3.inp -13.51472072 OK ( 0.13 sec) ZrO.inp -4.814646247 OK ( 1.12 sec) ZrO2.inp -8.204712147 OK ( 1.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn0-m4 (41 of 435) done in 16.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 0.60 sec) H2O_pao_exp.inp -17.20270083 OK ( 4.78 sec) H2O_pao_fock.inp -17.20270081 OK ( 11.85 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 28.02 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.31 sec) H2O_pao_gth.inp -17.20268475 OK ( 15.75 sec) H2O_pao_equi.inp -17.20270084 OK ( 14.80 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.43 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 29.98 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 7.97 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 6.11 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 22.12 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 2.16 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 5.17 sec) H2O_ref2.inp -17.20282238 OK ( 1.08 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 2.55 sec) H2O_pao_check_grad.inp - OK ( 12.71 sec) H2O_pao_mixing.inp -17.20469795 OK ( 9.70 sec) H2O_pao_minimal.inp -17.14003123 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-2 (42 of 435) done in 176.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 2.58 sec) h2o_dip13.inp 0.1490383186 OK ( 1.63 sec) h2o_dip13b.inp 0.1516718316 OK ( 2.47 sec) h2o_dip13c.inp 0.1686271948 OK ( 3.43 sec) h2o_dip14.inp 0.8157458234 OK ( 3.52 sec) h2o_dip15.inp 0.1769969798 OK ( 2.57 sec) h2o_dip15b.inp 0.1532607085 OK ( 2.91 sec) h2o_dip16.inp 0.1571280933 OK ( 1.61 sec) h2o_dip16b.inp 0.1312796511 OK ( 2.96 sec) h2o_dip17.inp 0.1057790503 OK ( 2.86 sec) h2o_dip18.inp 0.1642328389 OK ( 2.35 sec) h2o_dip19.inp 0.1320112225 OK ( 4.10 sec) h2o_dip20.inp 0.2606203972 OK ( 5.44 sec) h2o_dip21.inp 0.176823912 OK ( 5.54 sec) h2o_dip22.inp 0.1352091642 OK ( 6.14 sec) h2o_dip23.inp 0.2926687791 OK ( 8.13 sec) h2o_dip24.inp 0.1434319172 OK ( 6.40 sec) h2o_dip25.inp 0.1490383186 OK ( 9.55 sec) h2o_dip26.inp 0.8571829439 OK ( 21.53 sec) h2o_dip27.inp 0.8535842331 OK ( 10.66 sec) h2o_dip28.inp 0.8448106301 OK ( 13.74 sec) h2o_dip32.inp 0.7482232589 OK ( 9.67 sec) h2o_dip35.inp 0.1522249946 OK ( 6.70 sec) h2o_dip36.inp 0.1522250782 OK ( 17.39 sec) h2o_dip37.inp 0.1477315732 OK ( 10.53 sec) h2o_dip38.inp -0.1578915708 OK ( 33.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-5 (43 of 435) done in 198.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.96 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 3.78 sec) uo2_shell_nvt.inp -118.4916179 OK ( 3.96 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.87 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 2.88 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 3.48 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.67 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.93 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.12 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.70 sec) uo2_nvt.inp -14.81239534 OK ( 0.54 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.38 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.08 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.38 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.90 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.66 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 4.00 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 2.05 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 2.78 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.76 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 0.99 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.14 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 2.57 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.32 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.28 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.75 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 2.62 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.44 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.39 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.52 sec) uo2_shell_npe_2res.inp -118.447611 OK ( 2.01 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 2.67 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 4.34 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.35 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.50 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 3.48 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 3.03 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.69 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 5.01 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 1.98 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 7.38 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 3.10 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 3.01 sec) UO2-4x4x4-core-forces.inp 3.900706e-12 OK ( 0.67 sec) UO2-4x4x4-core-shell-debug.inp 2.351344e-06 OK ( 0.93 sec) UO2-4x4x4-shell-forces.inp 5.875662e-12 OK ( 0.62 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 0.68 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.09 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.17 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.09 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.09 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.09 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.09 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-7-1 (44 of 435) done in 99.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.16 sec) COBe_gfn2.inp -6.692040919 OK ( 0.17 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.16 sec) NH3_gfn2.inp -4.425999637 OK ( 0.10 sec) N2_gfn2.inp -5.728922613 OK ( 0.05 sec) N2_gfn2_ot.inp -5.728922613 OK ( 0.35 sec) N2_gfn2_ls.inp -5.728922603 OK ( 0.16 sec) N2_gfn2_uks.inp -5.728922613 OK ( 0.06 sec) N2_gfn2_uks_cp2k_mixer.inp -5.728922613 OK ( 0.13 sec) N2_gfn2_uks_ls_cp2k_mixer.inp -5.728922604 OK ( 0.33 sec) CH2O_gfn2_force.inp 1e-08 OK ( 0.59 sec) CH2O_gfn2_uks_force.inp 2e-08 OK ( 1.22 sec) N2_gfn2_uks_force.inp 4e-08 OK ( 0.44 sec) N2_gfn2_uks_cp2k_mixer_force.inp 4e-08 OK ( 0.81 sec) O2_gfn2_uks_force.inp 1e-08 OK ( 0.47 sec) O2_gfn2_uks_ot.inp -7.931965155 OK ( 0.13 sec) O2_gfn2_uks_xyz_ls_cp2k_mixer.inp -7.931965121 OK ( 1.07 sec) O2plus_gfn2_uks_cp2k_mixer.inp -7.265968463 OK ( 0.07 sec) O2plus_gfn2_uks_cp2k_mixer_force.inp 2e-08 OK ( 1.21 sec) CH2O_gfn2_force_cp2k_mixer.inp 1e-08 OK ( 1.06 sec) CH2O_gfn2_stress.inp 3.395e-09 OK ( 0.48 sec) CH2O_gfn2_reference_cli_lone.inp:E_total -7.173729985 OK ( 0.08 sec) CH2O_gfn2_reference_cli_lone.inp:XTB_reference_cli_failed - OK ( 0.08 sec) COBe_gfn2_force.inp 2e-08 OK ( 0.58 sec) Hg2Cl2_gfn2_force.inp 2e-08 OK ( 0.83 sec) Si_gfn2_fd_force.inp 1.7e-07 OK ( 11.39 sec) Si_gfn2_fd_stress.inp 4.77164e-07 OK ( 4.30 sec) Si_gfn2_asym_fd_stress.inp 1.76437e-06 OK ( 4.96 sec) Si_gfn2_kp_stress.inp:DEBUG_stress_sum 3.977784e-06 OK ( 10.77 sec) Si_gfn2_kp_stress.inp:N_special_kpoints 4 OK ( 10.77 sec) Si_gfn2_kp_333_stress.inp:DEBUG_stress_sum 8.0714968e-05 OK ( 12.22 sec) Si_gfn2_kp_333_stress.inp:N_special_kpoints 14 OK ( 12.22 sec) Si_gfn2_kp_kpsym.inp:E_total -13.65677573 OK ( 1.64 sec) Si_gfn2_kp_kpsym.inp:N_special_kpoints 4 OK ( 1.64 sec) Si_gfn2_kp_spglib_backend.inp:E_total -13.65677573 OK ( 1.50 sec) Si_gfn2_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 1.50 sec) Zn_fcc_gfn2_kp_k290.inp:E_total -0.5287409635 OK ( 2.38 sec) Zn_fcc_gfn2_kp_k290.inp:N_special_kpoints 14 OK ( 2.38 sec) Ar_fcc_gfn2_ls.inp -17.12154197 OK ( 0.15 sec) Ar_fcc_gfn2_force.inp - OK ( 1.71 sec) Ar_fcc_gfn2_stress.inp 1.72361e-07 OK ( 40.65 sec) Ar_fcc_gfn2_kp_debug.inp:DEBUG_stress_sum 1.7268e-07 OK ( 47.59 sec) Ar_fcc_gfn2_kp_debug.inp:DEBUG_force_sum - OK ( 47.59 sec) Ar_fcc_gfn2_kp_debug.inp:N_special_kpoints 4 OK ( 47.59 sec) Ar_fcc_gfn2_kp_spglib_backend_debug.inp:DEBUG_stress_sum 1.7268e-07 OK ( 37.88 sec) Ar_fcc_gfn2_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK ( 37.88 sec) Ar_fcc_gfn2_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK ( 37.88 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_stress_sum 2.5935989e-05 OK ( 14.54 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_periodic_stress_sum 1.2539268e-05 OK ( 14.54 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_force_sum 8.7e-07 OK ( 14.54 sec) Ar_layer_gfn2_xz_kp_debug.inp:N_special_kpoints 2 OK ( 14.54 sec) Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_stress_sum 1.414081e-06 OK ( 1.43 sec) Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_periodic_stress_sum 1.349672e-06 OK ( 1.43 sec) Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_force_sum 1.7e-07 OK ( 1.43 sec) Ar2_chain_gfn2_x_kp_debug.inp:N_special_kpoints 1 OK ( 1.43 sec) Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_stress_sum 1.413392e-06 OK ( 1.77 sec) Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_periodic_stress_sum 1.349213e-06 OK ( 1.77 sec) Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_force_sum 1.7e-07 OK ( 1.77 sec) Ar2_chain_gfn2_y_kp_debug.inp:N_special_kpoints 1 OK ( 1.77 sec) Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_stress_sum 2.7161156e-05 OK ( 13.33 sec) Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_periodic_stress_sum 1.2485352e-05 OK ( 13.33 sec) Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_force_sum 8.7e-07 OK ( 13.33 sec) Ar_layer_gfn2_yz_kp_debug.inp:N_special_kpoints 2 OK ( 13.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-tblite-gfn2 (45 of 435) done in 511.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 6.83 sec) h2o_f22.inp -17.20665852 OK ( 6.29 sec) h2o_f23.inp -16.71305486 OK ( 7.72 sec) h2o_f24.inp -17.20659625 OK ( 8.67 sec) h2o_f26.inp -16.75786294 OK ( 5.43 sec) h2o_f27.inp -16.75663935 OK ( 8.30 sec) h2o_f28.inp -16.74272726 OK ( 5.23 sec) h2o_f29.inp -17.20900691 OK ( 8.11 sec) h2o_f30.inp -17.20340628 OK ( 36.84 sec) h2o_f31.inp -17.21362922 OK ( 27.53 sec) h2o_f32.inp -17.21067863 OK ( 25.61 sec) h2o_f33.inp -16.75717078 OK ( 16.12 sec) h2o_f34.inp -16.75710416 OK ( 16.95 sec) h2o_f35.inp -16.75717078 OK ( 21.73 sec) h2o_f36.inp -16.6827279 OK ( 9.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force-3 (46 of 435) done in 210.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force-gapw h2o_f01.inp:TDDFPT_Check_Energy 0.13835636 OK ( 4.31 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038399016 OK ( 4.31 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0112785 OK ( 1.25 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.50299789 OK ( 1.25 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.13836098 OK ( 2.51 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.03835623 OK ( 2.51 sec) h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14114963 OK ( 2.99 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037230401 OK ( 2.99 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 3.09 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK ( 3.09 sec) h2o_t01.inp - OK ( 6.14 sec) h2o_t02.inp - OK ( 7.73 sec) h2o_t03.inp - OK ( 9.29 sec) h2o_t04.inp - OK ( 21.24 sec) h2o_t05.inp - OK ( 24.69 sec) h2o_t06.inp - OK ( 11.47 sec) h2o_t07.inp - OK ( 23.33 sec) h2o_t08.inp - OK ( 23.59 sec) h2o_t09.inp - OK ( 7.24 sec) h2o_t10.inp - OK ( 10.68 sec) h2o_t11.inp - OK ( 10.20 sec) h2o_t12.inp - OK ( 14.18 sec) bnt1.inp - OK ( 4.61 sec) bnt2.inp - OK ( 4.87 sec) bnt3.inp - OK ( 2.94 sec) ft1.inp - OK ( 11.38 sec) ft2.inp - OK ( 4.99 sec) ft3.inp - OK ( 7.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force-gapw (47 of 435) done in 234.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-4 test01.inp:TDDFPT_Check_Energy 0.97637117 OK ( 3.11 sec) test01.inp:TDDFPT_Check_Osc_Strength 0.53186934 OK ( 3.11 sec) test02.inp:TDDFPT_Check_Energy 1.021322 OK ( 4.20 sec) test02.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK ( 4.20 sec) test03.inp:TDDFPT_Check_Energy 1.021322 OK ( 4.48 sec) test03.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK ( 4.48 sec) test04.inp:TDDFPT_Check_Energy 1.0264053 OK ( 5.48 sec) test04.inp:TDDFPT_Check_Osc_Strength 0.53056622 OK ( 5.48 sec) test05.inp:TDDFPT_Check_Energy 1.0197448 OK ( 5.52 sec) test05.inp:TDDFPT_Check_Osc_Strength 0.53306556 OK ( 5.52 sec) test06.inp:TDDFPT_Check_Energy 1.0217105 OK ( 6.46 sec) test06.inp:TDDFPT_Check_Osc_Strength 0.52845348 OK ( 6.46 sec) test07.inp:TDDFPT_Check_Energy 1.0179153 OK ( 4.49 sec) test07.inp:TDDFPT_Check_Osc_Strength 0.55939759 OK ( 4.49 sec) test08.inp:TDDFPT_Check_Energy 1.0311984 OK ( 5.19 sec) test08.inp:TDDFPT_Check_Osc_Strength 0.53475506 OK ( 5.19 sec) test09.inp:TDDFPT_Check_Energy 1.0137136 OK ( 5.61 sec) test09.inp:TDDFPT_Check_Osc_Strength 0.52916893 OK ( 5.61 sec) test10.inp:TDDFPT_Check_Energy 0.9970644 OK ( 3.98 sec) test10.inp:TDDFPT_Check_Osc_Strength 0.55025674 OK ( 3.98 sec) test11.inp:TDDFPT_Check_Energy 1.0554085 OK ( 16.98 sec) test11.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK ( 16.98 sec) test12.inp:TDDFPT_Check_Energy 1.0505778 OK ( 38.67 sec) test12.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK ( 38.67 sec) test13.inp:TDDFPT_Check_Energy 1.0554085 OK ( 13.17 sec) test13.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK ( 13.17 sec) test14.inp:TDDFPT_Check_Energy 1.0505778 OK ( 23.12 sec) test14.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK ( 23.12 sec) test15.inp:TDDFPT_Check_Energy 1.0923143 OK ( 18.22 sec) test15.inp:TDDFPT_Check_Osc_Strength 0.55908674 OK ( 18.22 sec) test16.inp:TDDFPT_Check_Energy 1.0636703 OK ( 19.76 sec) test16.inp:TDDFPT_Check_Osc_Strength 0.58252267 OK ( 19.76 sec) test17.inp:TDDFPT_Check_Energy 1.7066865 OK ( 9.18 sec) test17.inp:TDDFPT_Check_Osc_Strength 0.32934345 OK ( 9.18 sec) test18.inp:TDDFPT_Check_Energy 1.6966961 OK ( 7.93 sec) test18.inp:TDDFPT_Check_Osc_Strength 0.31946871 OK ( 7.93 sec) test19.inp:TDDFPT_Check_Energy 1.2103447 OK ( 9.47 sec) test19.inp:TDDFPT_Check_Osc_Strength 0.45307665 OK ( 9.47 sec) test20.inp:TDDFPT_Check_Energy 1.2098298 OK ( 3.45 sec) test20.inp:TDDFPT_Check_Osc_Strength 0.45704679 OK ( 3.45 sec) test21.inp:TDDFPT_Check_Energy 1.0552232 OK ( 3.72 sec) test21.inp:TDDFPT_Check_Osc_Strength 0.54227698 OK ( 3.72 sec) test22.inp:TDDFPT_Check_Energy 1.0913812 OK ( 6.05 sec) test22.inp:TDDFPT_Check_Osc_Strength 0.5837394 OK ( 6.05 sec) test23.inp:TDDFPT_Check_Energy 1.0929558 OK ( 5.09 sec) test23.inp:TDDFPT_Check_Osc_Strength 0.55800647 OK ( 5.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-4 (48 of 435) done in 446.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-scc-spglib c_kp1_kpsym.inp:E_total -13.76936385 OK ( 0.47 sec) c_kp1_kpsym.inp:N_special_kpoints 4 OK ( 0.47 sec) c_kp1_spglib_backend.inp:E_total -13.76936385 OK ( 0.41 sec) c_kp1_spglib_backend.inp:N_special_kpoints 4 OK ( 0.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-scc-spglib (49 of 435) done in 1.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 13.11 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 10.69 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 18.42 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 15.35 sec) h2o_gapw_t5.inp 10.73255914 OK ( 11.22 sec) h2o_gapw_t6.inp 15.47954145 OK ( 15.07 sec) h2o_gapw_t7.inp 9.9903399 OK ( 7.63 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 3.29 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 5.11 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 7.71 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 6.99 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 3.07 sec) h2o_gapw_xc_t6.inp 9.937815346 OK ( 8.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-7 (50 of 435) done in 125.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.24 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.27 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.56 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.47 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.16 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 0.57 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.52 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.31 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.23 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.32 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.26 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 0.66 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 0.62 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.12 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.48 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.42 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.26 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.18 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.20 sec) cell_sym_cubic.inp -129.1224791 OK ( 0.89 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.06 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.09 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.12 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.12 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.06 sec) cell_sym_none.inp -129.2863703 OK ( 1.15 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 0.90 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 0.89 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 0.88 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 0.81 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 0.76 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 0.81 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.01 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.17 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.10 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.00 sec) cell_opt_keep_volume.inp -16.1363383 OK ( 0.99 sec) cell_opt_keep_volume_symmetry.inp -16.1363383 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-opt (51 of 435) done in 27.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.26 sec) H+.TI.inp 0.01842623371 OK ( 0.22 sec) He2H-.inp -0.6421958451 OK ( 0.17 sec) H+-bloechl.inp 0.01842328533 OK ( 0.15 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.36 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.17 sec) H2O-bloechl.inp -17.15579834 OK ( 1.24 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.18 sec) H2O-bloechl-force-ortho.inp - OK ( 1.60 sec) H2O-bloechl-force-nonortho.inp - OK ( 1.77 sec) H2O-bloechl-nonortho.inp - OK ( 1.05 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.27 sec) CN.inp 0.751382 OK ( 0.22 sec) rsgrid-dist-1.inp -1.71460241 OK ( 0.58 sec) 2H2O_bsse.inp -0.000221 OK ( 0.61 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.47 sec) 3H2O_bsse.inp -1.271011 OK ( 1.36 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.39 sec) OH-H2O-bsse.inp -0.112213 OK ( 2.89 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.51 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.36 sec) H2O-ref-1.inp -17.14023455 OK ( 0.36 sec) H2O-ref-2.inp -17.14023456 OK ( 0.31 sec) H2O-ata.inp -17.14619636 OK ( 0.37 sec) CN-lowdin.inp 1 OK ( 0.20 sec) H-ROKS.inp -0.4743734409 OK ( 0.39 sec) N-ROKS.inp -9.728618982 OK ( 0.35 sec) O2-ROKS.inp -31.8628925 OK ( 1.19 sec) H+solv1.inp -0.1046040392 OK ( 0.93 sec) H2O-solv.inp -14.76967242 OK ( 0.89 sec) H2O-solv2.inp -14.76967242 OK ( 1.12 sec) H2O-xc_none.inp -13.34544294 OK ( 0.87 sec) dynamics.inp -15.53408184 OK ( 0.20 sec) CH3OH.inp - OK ( 0.24 sec) rsgrid-dist-2.inp -17.15213125 OK ( 0.59 sec) rsgrid-dist-3.inp -16.167039 OK ( 0.88 sec) dynamics-2.inp -17.19699428 OK ( 0.88 sec) ghost_overlap.inp -17.10554013 OK ( 0.54 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.57 sec) NO2-mulliken.inp 1 OK ( 0.68 sec) NO2-lowdin.inp 1 OK ( 0.71 sec) NO2-lowdin-kp.inp 1 OK ( 1.43 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.33 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 1.77 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 7.64 sec) CeO2.inp -64.41562845 OK ( 0.53 sec) O2-UKS-mixing.inp -31.86541677 OK ( 0.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-3 (52 of 435) done in 42.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.72 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.17 sec) H2O-hfx-3.inp -75.9481666 OK ( 2.89 sec) CH-hfx-md.inp -38.26470346 OK ( 4.46 sec) CH-hfx-md-2.inp -38.26470346 OK ( 10.25 sec) H2O_pw.inp -3.790936332 OK ( 3.97 sec) H2O_pw_a.inp -3.859607725 OK ( 4.24 sec) H2O_pw_b.inp -1.922514227 OK ( 2.82 sec) 4H2O-disk.inp -303.0074786 OK ( 1.58 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 1.54 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 3.80 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 1.78 sec) H2-hfx-emd.inp -0.7669356591 OK ( 2.76 sec) H2O-hfx-emd.inp -16.87592804 OK ( 6.93 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 4.14 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 4.20 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 0.94 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 5.07 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 2.55 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 2.46 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 3.89 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 5.03 sec) H2-full.inp -8.522369091 OK ( 1.94 sec) H2-ADMM-full.inp -8.855712553 OK ( 2.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx (53 of 435) done in 82.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 0.95 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 0.86 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 0.86 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.00 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 0.98 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 1.59 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 1.89 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 1.70 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 1.43 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 1.59 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 1.62 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 1.61 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 1.74 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 1.55 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 1.62 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 8.24 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 3.86 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 1.65 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 1.60 sec) si8-smearing-rtp-dens.inp -31.02204084 OK ( 5.15 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97736204 OK ( 5.22 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.40 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 0.60 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 0.57 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 0.60 sec) si8-smearing-rtp-dens-restart.inp -31.00986804 OK ( 2.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-5 (54 of 435) done in 51.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.40 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.39 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.08 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.09 sec) water_massive.inp -6.436711303 OK ( 0.97 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.44 sec) acn-3.inp - OK ( 0.42 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.09 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.09 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.10 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.11 sec) ethene_colv3.inp 0.004442206606 OK ( 0.37 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.20 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.25 sec) test_pair.inp -0.138093944 OK ( 0.05 sec) test_ub1.inp 3.217393655 OK ( 0.04 sec) test_ub2.inp 2.58076086 OK ( 0.03 sec) mfi.inp 0.4338551681 OK ( 0.47 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.41 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.41 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.38 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.09 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.10 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.19 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.19 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.37 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.37 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.63 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.64 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.64 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.64 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 0.65 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.33 sec) interface.inp -0.5822429949 OK ( 0.06 sec) interface-2.inp - OK ( 0.06 sec) mfi_geo.inp 0.1229559807 OK ( 0.34 sec) mfi_geo2.inp 0.0119785072 OK ( 0.59 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 0.49 sec) mfi_geo3.inp 3.9863e-06 OK ( 0.70 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.28 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.30 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.30 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.30 sec) argon_opt_cell.inp -0.1916266492 OK ( 0.18 sec) argon_opt_cell_ks.inp -0.1707331928 OK ( 0.09 sec) Si_tersoff.inp -4.928064511 OK ( 0.08 sec) nptf_ortho.inp -1.680093647 OK ( 0.27 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.24 sec) bonded-1.inp 0.00163326996 OK ( 0.07 sec) bonded-2.inp -0.3217066708 OK ( 0.07 sec) ch4legendre.inp 0.0003377303299 OK ( 0.02 sec) bonded-3.inp 0.00168535489 OK ( 0.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-12 (55 of 435) done in 15.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 5.68 sec) h2o_f02.inp -17.00582466 OK ( 3.99 sec) h2o_f03.inp -17.00548875 OK ( 4.46 sec) h2o_f04.inp -17.10679698 OK ( 3.97 sec) h2o_f05.inp -17.09136193 OK ( 3.90 sec) h2o_f06.inp -16.55487975 OK ( 4.89 sec) h2o_f07.inp -17.00806156 OK ( 4.71 sec) h2o_f08.inp -17.12526296 OK ( 4.23 sec) h2o_f09.inp -17.21975281 OK ( 4.86 sec) h2o_f10.inp -17.0295482 OK ( 8.03 sec) h2o_f10b.inp -17.08503046 OK ( 5.22 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 6.41 sec) h2o_statefollow.inp -17.23201552 OK ( 7.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force (56 of 435) done in 67.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 1.60 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 1.60 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 1.47 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 1.47 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 1.74 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 1.74 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 1.22 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK ( 1.22 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 1.40 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK ( 1.40 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 1.56 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 1.56 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.22 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK ( 1.22 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 1.35 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 1.35 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 1.48 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 1.48 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 1.84 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 1.84 sec) h2o_gpw_pade_gamma_kpoints.inp:E_total -17.15466408 OK ( 1.18 sec) h2o_gpw_pade_gamma_kpoints.inp:M092 28.21163259 OK ( 1.18 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 3.09 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ( 3.09 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 3.12 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ( 3.12 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 2.96 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK ( 2.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-1 (57 of 435) done in 50.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-openpmd H2O-geo-ot-lumo-all-openpmd.inp -17.11058846 OK ( 2.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-openpmd (58 of 435) done in 2.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.28 sec) ch2o_tblite_mixer.inp -5.758787029 OK ( 0.12 sec) ch2o-2.inp -5.750873689 OK ( 0.11 sec) ch2o-3.inp -5.754630608 OK ( 0.36 sec) H+.inp 0.2349995295 OK ( 0.28 sec) ch2o-4.inp -5.750873916 OK ( 0.31 sec) ch2o-5.inp -5.754630732 OK ( 0.77 sec) ch2o.inp -5.750873918 OK ( 0.09 sec) ch2o_ls.inp -5.750873909 OK ( 0.15 sec) ch2o-r.inp -5.750873918 OK ( 0.07 sec) ch2o-p.inp -5.750873918 OK ( 0.10 sec) ch2o_force.inp 1e-08 OK ( 1.07 sec) ch2o_uks_force.inp 1e-08 OK ( 2.22 sec) co.inp -5.049808951 OK ( 0.07 sec) h2o-1.inp -130.5570121 OK ( 1.28 sec) h2o-2.inp -130.5467157 OK ( 1.02 sec) h2o-3.inp -130.5424592 OK ( 1.73 sec) h2o-4.inp -130.5570125 OK ( 1.20 sec) h2o.inp -130.4137813 OK ( 0.56 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.13 sec) ch2o-ot1.inp -5.758177607 OK ( 0.15 sec) ch2o-ot2.inp -5.753139362 OK ( 0.23 sec) ch2o-ot3.inp -5.742387139 OK ( 0.17 sec) ch2o-ot4.inp -5.714822833 OK ( 0.12 sec) ch2o-ot6.inp -5.757344963 OK ( 0.13 sec) h2o-5.inp -130.5570121 OK ( 1.42 sec) test-lsd.inp -5.758787025 OK ( 0.50 sec) test-lsd-ls.inp -5.758787017 OK ( 1.22 sec) fa_atprop.inp -5.754630732 OK ( 0.22 sec) fa2_atprop.inp -5.750873918 OK ( 0.08 sec) h2o_atprop.inp -130.5560908 OK ( 3.19 sec) h2o_md.inp -130.435121 OK ( 2.11 sec) h2o_emd.inp -4.065227548 OK ( 1.38 sec) h2o_rtp.inp -4.065528557 OK ( 0.62 sec) c2h2_emd_mix.inp -3.915844418 OK ( 1.79 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.07 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.01 sec) h2o_disp1.inp -130.4137813 OK ( 0.56 sec) h2o_disp2.inp -130.7583561 OK ( 0.55 sec) h2o_disp3.inp -130.7654289 OK ( 2.04 sec) h2o-6.inp -131.2533725 OK ( 3.87 sec) h2o-7.inp -131.2653681 OK ( 3.00 sec) h2o-atprop1.inp -130.777664 OK ( 2.16 sec) h2o-atprop2.inp -131.6809933 OK ( 2.20 sec) h2o-atprop3.inp -131.3346565 OK ( 2.22 sec) c_kp1.inp -13.76936385 OK ( 0.78 sec) c_gamma_ls.inp -13.37701309 OK ( 0.10 sec) c_kp1_kpsym_debug_stress.inp:E_total -13.76936385 OK ( 5.94 sec) c_kp1_kpsym_debug_stress.inp:N_special_kpoints 32 OK ( 5.94 sec) c_kp1_kpsym_debug_stress.inp:M042 5.79999e-07 OK ( 5.94 sec) c_kp2.inp -13.76786046 OK ( 1.02 sec) c_kp2_stress.inp:E_total -13.76771748 OK ( 3.77 sec) c_kp2_stress.inp:M042 5.707e-09 OK ( 3.77 sec) zns_kp2_kpsym.inp:E_total -27.54559978 OK ( 0.68 sec) zns_kp2_kpsym.inp:N_special_kpoints 4 OK ( 0.68 sec) zns_kp2_stress.inp:E_total -27.54559978 OK ( 11.66 sec) zns_kp2_stress.inp:N_special_kpoints 4 OK ( 11.66 sec) zns_kp2_stress.inp:M042 2.18846e-07 OK ( 11.66 sec) dftb_h2o_direct_stress.inp:DEBUG_stress_sum 6.67e-10 OK ( 1.09 sec) dftb_h2o_direct_stress.inp:DEBUG_force_sum - OK ( 1.09 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 2.3e-10 OK ( 1.75 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 5e-12 OK ( 1.75 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK ( 1.75 sec) dftb_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK ( 1.75 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 1.301e-09 OK ( 2.71 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 5.08e-10 OK ( 2.71 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK ( 2.71 sec) dftb_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK ( 2.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-scc (59 of 435) done in 128.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 1.11 sec) NO2_lsd.inp -41.80953287 OK ( 1.44 sec) Ar-2.inp -21.04944231 OK ( 1.04 sec) Ar-3.inp -21.04610872 OK ( 0.89 sec) Ar-4.inp -21.0235417 OK ( 1.17 sec) Ar-5.inp -20.99356123 OK ( 0.95 sec) pyridine.inp -57.88808977 OK ( 1.35 sec) Ar-12.inp -20.98454527 OK ( 0.80 sec) Ar-6.inp -63.10192148 OK ( 0.89 sec) Ar-7.inp -63.10192148 OK ( 0.97 sec) Ar-8.inp -63.10192148 OK ( 0.87 sec) Ar-9.inp -63.29915444 OK ( 0.94 sec) Ar-10.inp -63.29916456 OK ( 0.94 sec) Ar-11.inp -63.29916456 OK ( 0.96 sec) Ar-13.inp -21.1988777 OK ( 1.31 sec) K2.inp -0.3765297932 OK ( 1.11 sec) H2.inp -1.06345575 OK ( 0.81 sec) H2O-geoopt.inp -17.15265559 OK ( 1.28 sec) H2O-fixed.inp -17.15247383 OK ( 1.33 sec) h2o_dip_berry.inp 2.916463 OK ( 0.92 sec) h2o_dip_iso.inp 2.8853975 OK ( 0.89 sec) H2-inpp.inp - OK ( 0.83 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 0.88 sec) core_pp_1.inp -17.06757317 OK ( 0.84 sec) core_pp_2.inp -16.52445511 OK ( 0.87 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 0.76 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 0.84 sec) Ar-fine-1.inp -21.10344502 OK ( 0.89 sec) H2O-none.inp -17.64549062 OK ( 0.82 sec) H2O-noheader.inp -17.64549062 OK ( 0.84 sec) h4.t1.inp -2.092710011 OK ( 0.80 sec) h4.t2.inp -1.169085773 OK ( 0.83 sec) h4.t3.inp -2.027288092 OK ( 0.84 sec) h4.t4.inp 2.205453342 OK ( 0.85 sec) h4.t5.inp -2.092710011 OK ( 0.79 sec) h2.t1.inp -1.136675562 OK ( 2.31 sec) h2.t2.inp -1.136675562 OK ( 2.24 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 6.51 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 0.90 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 0.93 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 0.95 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 0.91 sec) Ne_debug.inp -34.3345711 OK ( 1.78 sec) ghost_md.inp - OK ( 1.56 sec) hf.inp -19.51410572 OK ( 0.83 sec) He_PBE.inp -1.143985245 OK ( 1.02 sec) h2q.inp -0.7616221059 OK ( 0.77 sec) moldip_voronoi.inp -41.88176215 OK ( 2.16 sec) h2test.inp -1.065313988 OK ( 3.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-1 (60 of 435) done in 59.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 7.67 sec) h2o_f12.inp -17.23314439 OK ( 4.12 sec) h2o_f13.inp -17.21133582 OK ( 7.41 sec) h2o_f14.inp -17.07269324 OK ( 9.01 sec) h2o_f15.inp -17.18915026 OK ( 3.00 sec) h2o_f16.inp -17.18920549 OK ( 4.05 sec) h2o_f17.inp -17.20475909 OK ( 4.56 sec) h2o_f18.inp -16.70951394 OK ( 4.71 sec) h2o_f19.inp -17.21016953 OK ( 7.47 sec) h2o_f20.inp -17.18911877 OK ( 3.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-force-2 (61 of 435) done in 55.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.19 sec) C2H4.inp -13.40496397 OK ( 1.12 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 1.68 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 1.81 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 1.95 sec) He2_none.inp -5.143079554 OK ( 0.73 sec) He2_none_full_all.inp -5.146353192 OK ( 1.32 sec) He2_none_full_single.inp -5.146353217 OK ( 0.86 sec) He2_none_full_inverse.inp -5.146353218 OK ( 0.97 sec) He2_lumos.inp - OK ( 3.54 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 0.59 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 0.96 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 2.76 sec) H2O-geo-pdos.inp -17.11090886 OK ( 1.23 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 1.13 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 3.04 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 1.25 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 1.99 sec) sic_ddapc_rt.inp -13.49667031 OK ( 0.67 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 1.66 sec) H2-BECKE-MD.inp -1.223433532 OK ( 3.17 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 1.94 sec) sic_energy.inp -16.81972555 OK ( 0.31 sec) C2H4-elf.inp -13.40989428 OK ( 0.45 sec) He_a_xyz.inp -2.798929716 OK ( 0.12 sec) He_a_xz.inp -2.798927851 OK ( 0.12 sec) He_a_yz.inp -2.798927851 OK ( 0.12 sec) He_a_xy.inp -2.798927851 OK ( 0.13 sec) He_a_x.inp -2.798929886 OK ( 0.13 sec) He_a_y.inp -2.798929886 OK ( 0.13 sec) He_a_z.inp -2.798929886 OK ( 0.13 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.18 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot (62 of 435) done in 38.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 1.86 sec) N2_t02.inp -19.92015749 OK ( 3.25 sec) N2_t03.inp -19.81227606 OK ( 2.72 sec) N2_t04.inp -19.91950765 OK ( 1.71 sec) N2_t05.inp -19.92196332 OK ( 2.97 sec) N2_t06.inp -19.81202341 OK ( 4.24 sec) N2_t07.inp -19.97100201 OK ( 1.73 sec) N2_t08.inp -20.08500709 OK ( 1.26 sec) N2_t08b.inp -20.08500712 OK ( 1.57 sec) N2_t09.inp -20.0881886 OK ( 2.56 sec) N2_t10.inp -20.09743648 OK ( 3.32 sec) N2_t11.inp -19.90321548 OK ( 4.75 sec) N2_t12.inp -19.92765986 OK ( 4.95 sec) N2_t13.inp -19.90313781 OK ( 4.11 sec) N2_t14.inp -19.92723221 OK ( 4.40 sec) N2_t15.inp -19.91843271 OK ( 0.84 sec) N2_t16.inp -19.9184327 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec-force (63 of 435) done in 47.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 4.05 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 5.32 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 3.08 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 3.11 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 2.85 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 2.76 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 5.26 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 3.84 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 2.61 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 2.29 sec) H_H_given_embed.inp -0.4908067895 OK ( 0.98 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 6.13 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 6.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-embed (64 of 435) done in 48.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.28 sec) ch2o_t02.inp - OK ( 0.23 sec) ch2o_t03.inp - OK ( 0.70 sec) ch2o_t04.inp - OK ( 0.29 sec) ch2o_t05.inp - OK ( 0.29 sec) ch2o_t06.inp - OK ( 0.76 sec) ch2o_t07.inp - OK ( 0.53 sec) ch2o_t08.inp - OK ( 0.54 sec) ch2o_cn_stress.inp - OK ( 0.43 sec) H2O_gfn1_mol_debug.inp:DEBUG_stress_sum 4.626e-09 OK ( 1.32 sec) H2O_gfn1_mol_debug.inp:DEBUG_force_sum - OK ( 1.32 sec) H2O_gfn1_uks_mol_debug.inp:DEBUG_stress_sum 6.016e-09 OK ( 2.23 sec) H2O_gfn1_uks_mol_debug.inp:DEBUG_force_sum - OK ( 2.23 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_stress_sum 8.62e-10 OK ( 3.65 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 3.62e-10 OK ( 3.65 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 3.65 sec) H2O_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK ( 3.65 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 1.292e-09 OK ( 3.87 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 3.81e-10 OK ( 3.87 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 3.87 sec) H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK ( 3.87 sec) si_kp_kpsym_debug_stress.inp:DEBUG_stress_sum 4.84357e-07 OK ( 4.94 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 4 OK ( 4.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-gfn1-d (65 of 435) done in 51.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 1.16 sec) H2_H2O_ec.inp -18.46410863 OK ( 1.67 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 1.59 sec) 2H2O_ecmao.inp -34.08389017 OK ( 4.28 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 2.59 sec) HF_ec_dipole.inp -24.89170604 OK ( 2.58 sec) HF_ec_voronoi.inp -24.89170604 OK ( 2.93 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 2.82 sec) HF_ec_field.inp -24.8908706 OK ( 2.81 sec) H2O_ec_trs4.inp -17.29685308 OK ( 1.21 sec) N2_ec_tc2.inp -19.81476214 OK ( 1.29 sec) H2O_ec_sign.inp -17.29685284 OK ( 1.20 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 1.22 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 1.40 sec) N2_ec.inp -19.90884525 OK ( 1.64 sec) H2O_ec.inp -17.26295379 OK ( 1.65 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 3.78 sec) H2_H2O_KSKGeH_MO_grad.inp 0.020669291 OK ( 3.20 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 1.11 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 1.14 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 2.21 sec) H2_H2O_KSKGeH_MO_an.inp -9061.007745 OK ( 5.48 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 1.66 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 1.39 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 0.91 sec) H2O_KSH_AO_numdiag.inp -24184.9782 OK ( 1.81 sec) N2_ec-hfx.inp -19.81584357 OK ( 2.03 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 4.39 sec) harris.inp - OK ( 2.10 sec) EXT1.inp - OK ( 1.85 sec) EXT2.inp 1.12631842 OK ( 2.09 sec) EXT3.inp - OK ( 3.11 sec) EXT4.inp - OK ( 3.90 sec) EXT5.inp - OK ( 5.15 sec) EXT6.inp - OK ( 6.08 sec) EXTerror.inp - OK ( 3.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec (66 of 435) done in 88.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 3.11 sec) h2o_check2.inp 5.8e-07 OK ( 4.15 sec) h2o_dip40.inp - OK ( 5.96 sec) h2o_dip41.inp - OK ( 2.60 sec) h2o_dip42.inp - OK ( 2.69 sec) h2o_dip43.inp - OK ( 28.84 sec) ch2o_dip44.inp - OK ( 13.97 sec) ch2o_dip45.inp - OK ( 1.76 sec) ch2o_dip46.inp - OK ( 6.13 sec) ch2o_dip47.inp - OK ( 4.54 sec) h2o_xc_dip40.inp - OK ( 5.81 sec) h2o_xc_dip41.inp - OK ( 2.51 sec) h2o_xc_dip42.inp - OK ( 2.62 sec) h2o_xc_dip43.inp - OK ( 28.81 sec) ch2o_xc_dip44.inp - OK ( 13.64 sec) ch2o_xc_dip45.inp - OK ( 3.58 sec) ch2o_xc_dip46.inp - OK ( 6.20 sec) ch2o_xc_dip47.inp - OK ( 4.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-6 (67 of 435) done in 141.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.15 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.15 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.21 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.20 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.21 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.24 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.25 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.30 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.34 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.33 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.16 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.18 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.20 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.24 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.22 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.21 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.25 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.26 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.24 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.23 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.23 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.28 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376017 OK ( 0.28 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369712 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402947 OK ( 0.49 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 0.55 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.20 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.18 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.27 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.19 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.37 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.16 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.30 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.20 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.40 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 0.83 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.15 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.19 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.16 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.16 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.19 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.16 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.17 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.4684754 OK ( 0.20 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.18 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.17 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.22 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.17 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.23 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.12 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.11 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 0.55 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.13 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.14 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.53 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 0.67 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765518 OK ( 0.74 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04097184 OK ( 0.83 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04599766 OK ( 0.61 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-7-2 (68 of 435) done in 17.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 23.81 sec) Ru_geo.inp -7.012725558 OK ( 6.37 sec) ice.inp -46.30445555 OK ( 4.34 sec) ice2.inp -46.30445555 OK ( 6.29 sec) ef_stress1.inp - OK ( 4.75 sec) ef_stress2.inp - OK ( 1.42 sec) ef_stress3.inp - OK ( 7.46 sec) ef_stress4.inp - OK ( 2.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-5 (69 of 435) done in 56.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 1.99 sec) hcn_ts_r.inp 0.0841824083 OK ( 1.83 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 1.70 sec) hcn_ts_fix_e.inp -0.0641023895 OK ( 3.73 sec) hcn_ts_fix_x.inp 1.22 OK ( 3.89 sec) hcn_ts_fix_y.inp -0.0003 OK ( 3.93 sec) hcn_ts_fix_z.inp - OK ( 3.90 sec) hcn_md.inp -16.50121472 OK ( 2.50 sec) hcn_meta_coord.inp -16.65113632 OK ( 2.86 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 2.98 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 2.90 sec) H2O_meta_pop.inp -17.15519746 OK ( 2.29 sec) H2O_meta_langevin.inp -17.16840571 OK ( 2.89 sec) Au13ico_mtd.inp -431.9717299 OK ( 3.44 sec) Au12_rmsd_AB_mtd.inp -398.6227405 OK ( 1.61 sec) Au12_rmsd_A_mtd.inp -398.6227683 OK ( 1.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-2-3 (70 of 435) done in 44.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 3.97 sec) CO-PBE0.inp:TDDFPT_Check_Energy 0.59233794 OK ( 3.97 sec) CO-PBE0.inp:TDDFPT_Check_Osc_Strength 0.067962638 OK ( 3.97 sec) CO-PBE0-res.inp:XAS_excit_ener 519.422017 OK ( 2.70 sec) CO-PBE0-res.inp:TDDFPT_Check_Energy 0.59421408 OK ( 2.70 sec) CO-PBE0-res.inp:TDDFPT_Check_Osc_Strength 0.074488966 OK ( 2.70 sec) CH3-PBE-roks.inp:XAS_excit_ener 265.06592 OK ( 4.61 sec) CH3-PBE-roks.inp:TDDFPT_Check_Energy 0.53118944 OK ( 4.61 sec) CH3-PBE-roks.inp:TDDFPT_Check_Osc_Strength 0.024402234 OK ( 4.61 sec) CH3-PBE-uks.inp:XAS_excit_ener 265.236146 OK ( 5.04 sec) CH3-PBE-uks.inp:TDDFPT_Check_Energy 0.57948051 OK ( 5.04 sec) CH3-PBE-uks.inp:TDDFPT_Check_Osc_Strength 0.034065264 OK ( 5.04 sec) H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 2.20 sec) H2O-PBE0.inp:TDDFPT_Check_Energy 0.63681532 OK ( 2.20 sec) H2O-PBE0.inp:TDDFPT_Check_Osc_Strength 0.17672652 OK ( 2.20 sec) He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 1.15 sec) He-LDA_RIbas.inp:TDDFPT_Check_Energy 2.3003326 OK ( 1.15 sec) He-LDA_RIbas.inp:TDDFPT_Check_Osc_Strength 0.64229811 OK ( 1.15 sec) Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 0.91 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Energy 1.1162587 OK ( 0.91 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Osc_Strength 0.20377297 OK ( 0.91 sec) SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939975 OK ( 5.28 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Energy 0.52370352 OK ( 5.28 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Osc_Strength 0.32678429 OK ( 5.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rixs (71 of 435) done in 77.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SIRIUS/regtest-1 Au.inp -147.2256166 OK ( 5.16 sec) Fe.inp -253.6373521 OK ( 4.70 sec) Fe_dos.inp -253.6373521 OK ( 4.69 sec) He-full-potential.inp -2.835107776 OK ( 6.69 sec) SrVO.inp -156.3767287 OK ( 6.81 sec) LiF.inp -36.65852926 OK ( 1.74 sec) N2.inp -16.57213761 OK ( 4.63 sec) Fe-upf.inp -322.3740782 OK ( 5.77 sec) Au_GTH.inp -33.15734263 OK ( 1.32 sec) Au_GTH_SOC.inp -135.5888488 OK ( 5.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SIRIUS/regtest-1 (72 of 435) done in 46.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 0.53 sec) Ne-LDA-e_range.inp 829.640328 OK ( 0.52 sec) H2O-B3LYP-full.inp 519.822873 OK ( 2.59 sec) H2O-B3LYP-full-restart.inp - OK ( 0.50 sec) H2O-projection-mo.inp - OK ( 3.98 sec) H2O-projection-mo-emd.inp - OK ( 5.10 sec) CO-PBE0.inp 519.471902 OK ( 1.80 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 3.23 sec) H2O-32-ot_solver.inp 500.422869 OK ( 4.64 sec) Ne-pbc-truncated.inp 890.773794 OK ( 1.26 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 1.63 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 0.97 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 1.12 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 1.13 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 6.55 sec) CH3-PBE-uks.inp 265.242788 OK ( 4.58 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 1.00 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 1.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-xastdp (73 of 435) done in 42.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.44 sec) H2_pao_exp.inp -1.16092089 OK ( 6.51 sec) H2_pao_fock.inp -1.160920879 OK ( 5.76 sec) H2_pao_rotinv.inp -1.160920882 OK ( 1.54 sec) H2_pao_gth.inp -1.160920854 OK ( 3.79 sec) H2_pao_equi.inp -1.16092089 OK ( 6.78 sec) H2_pao_MD.inp -1.160856221 OK ( 2.42 sec) H2_pao_exp_checkgrad.inp - OK ( 0.87 sec) H2_pao_fock_checkgrad.inp - OK ( 1.68 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.09 sec) H2_pao_gth_checkgrad.inp - OK ( 3.50 sec) H2_pao_equi_checkgrad.inp - OK ( 1.01 sec) H2_pao_fock_checkforces.inp - OK ( 1.55 sec) H2_pao_rotinv_checkforces.inp - OK ( 1.47 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 0.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-1 (74 of 435) done in 39.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 1.94 sec) N2_t02.inp -19.91899995 OK ( 3.23 sec) N2_t03.inp -19.81087922 OK ( 1.84 sec) N2_t04.inp -19.91950765 OK ( 1.67 sec) N2_t05.inp -19.59707262 OK ( 1.57 sec) N2_t06.inp -19.79453105 OK ( 1.69 sec) N2_t07.inp -19.51844525 OK ( 0.97 sec) N2_t08.inp -19.7947746 OK ( 1.57 sec) N2_t09.inp -19.91097456 OK ( 2.13 sec) N2_t10.inp -19.91089402 OK ( 1.74 sec) N2_t11.inp -19.80703852 OK ( 2.38 sec) N2_t12.inp -19.80703802 OK ( 1.92 sec) N2_t13.inp -19.89045434 OK ( 3.20 sec) N2_t14.inp -19.8904688 OK ( 2.68 sec) N2_t15.inp -19.89446265 OK ( 3.28 sec) N2_t16.inp -19.89447305 OK ( 3.19 sec) N2_t17.inp -19.91707339 OK ( 0.83 sec) N2_t18.inp -19.91707344 OK ( 0.90 sec) dipole.inp - OK ( 1.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-force (75 of 435) done in 38.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-p-efield H2O-field-gopt.inp -17.10019431 OK ( 1.56 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 2.37 sec) H2O-field.inp -16.55393362 OK ( 0.39 sec) H2O-field-lsd.inp -16.54297492 OK ( 0.72 sec) H2O-field-list.inp -17.11009746 OK ( 10.83 sec) H2O-field-file.inp -17.11009746 OK ( 10.46 sec) HF-field.inp -24.70767796 OK ( 1.83 sec) HF-field-gopt.inp -24.7029286 OK ( 5.05 sec) HF-field-debug.inp - OK ( 9.44 sec) HF-dfilter-debug.inp - OK ( 6.22 sec) HF-dfield-gopt.inp -24.70417206 OK ( 3.77 sec) HF-dfield.inp -24.7040434 OK ( 1.92 sec) HF-dfield-debug.inp - OK ( 5.61 sec) HF-loc-field.inp -24.70412191 OK ( 1.79 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 5.46 sec) HF-loc-field-debug.inp - OK ( 5.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-p-efield (76 of 435) done in 73.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 1.13 sec) Be_GAPW_XC.inp -14.0421983 OK ( 0.94 sec) Be_GAPW_XC_stress.inp -14.0421983 OK ( 1.01 sec) c8_gapw_xc.inp -44.1487233 OK ( 2.30 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 3.72 sec) H2O_allnopaw.inp -17.12295203 OK ( 1.84 sec) h2o_dist.inp -17.1054542 OK ( 1.60 sec) H2O-gapw-xc.inp -17.16011166 OK ( 1.02 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 0.97 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 1.04 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 0.82 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 2.77 sec) H2O_Onopaw.inp -17.10649913 OK ( 2.24 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 1.74 sec) H2S-gapw-gop.inp -11.25677948 OK ( 1.43 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 1.53 sec) H2S-gapw.inp -11.26889654 OK ( 0.97 sec) H2S-gapw-ot.inp -11.03322843 OK ( 1.04 sec) He2-all.inp -5.047349488 OK ( 1.25 sec) He2-all-md.inp -5.053293958 OK ( 2.29 sec) HF_all_voronoi.inp -24.54186567 OK ( 2.96 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 3.23 sec) HF_voronoi.inp -24.76676883 OK ( 4.79 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 1.47 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 1.47 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 1.49 sec) Na_atom.inp -45.82990213 OK ( 1.05 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 1.64 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 2.61 sec) H2O_gpw.inp -17.10712932 OK ( 2.43 sec) Li-ROKS.inp -6.955858204 OK ( 1.43 sec) NO2-ROKS.inp -41.76059266 OK ( 1.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw_xc (77 of 435) done in 58.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-gapw a1.inp - OK ( 1.46 sec) a2.inp - OK ( 2.26 sec) a3.inp - OK ( 2.60 sec) a4.inp - OK ( 3.35 sec) a6.inp - OK ( 4.54 sec) a7.inp - OK ( 2.53 sec) b1.inp - OK ( 1.46 sec) b2.inp - OK ( 2.53 sec) b3.inp - OK ( 2.63 sec) b4.inp - OK ( 3.54 sec) b6.inp - OK ( 4.89 sec) b7.inp - OK ( 2.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-gapw (78 of 435) done in 34.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-spglib c_k290_space_group_ops.inp:E_total -46.61932831 OK ( 2.97 sec) c_k290_space_group_ops.inp:N_special_kpoints 10 OK ( 2.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-spglib (79 of 435) done in 5.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.11 sec) c_32_B6Cu.inp - OK ( 0.04 sec) c_32_BaHg11.inp - OK ( 0.05 sec) c_32_bcc.inp - OK ( 0.04 sec) c_32_bcristobalite.inp - OK ( 0.09 sec) c_32_Ca33Ge.inp - OK ( 0.08 sec) c_32_Ca7Ge.inp - OK ( 0.14 sec) c_32_causterite.inp - OK ( 0.06 sec) c_32_cferrite.inp - OK ( 0.25 sec) c_32_Cr23C6.inp - OK ( 0.19 sec) c_32_Cr3Si.inp - OK ( 0.04 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.09 sec) c_32_Cu3Au.inp - OK ( 0.04 sec) c_32_diamond.inp - OK ( 0.06 sec) c_32_F3W3C.inp - OK ( 0.13 sec) c_32_fcc.inp - OK ( 0.07 sec) c_32_ferrite.inp - OK ( 0.09 sec) c_32_fluorite.inp - OK ( 0.10 sec) c_32_Ga4Ni3.inp - OK ( 0.10 sec) c_32_hausterite.inp - OK ( 0.07 sec) c_32_Heusler.inp - OK ( 0.15 sec) c_32_hferrite16.inp - OK ( 0.08 sec) c_32_hferrite54.inp - OK ( 0.08 sec) c_32_La2O3.inp - OK ( 0.06 sec) c_32_NaCl.inp - OK ( 0.10 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.10 sec) c_32_Pt3O4.inp - OK ( 0.05 sec) c_32_Sb2Tl7.inp - OK ( 0.06 sec) c_32_Si34.inp - OK ( 0.11 sec) c_32_Si46.inp - OK ( 0.07 sec) c_32_spinel.inp - OK ( 0.10 sec) c_32_UB12.inp - OK ( 0.09 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.04 sec) c_5_AgAuTe4.inp - OK ( 0.05 sec) c_5_AlCl3.inp - OK ( 0.03 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.05 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.04 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.04 sec) c_5_B2Pd5.inp - OK ( 0.04 sec) c_5_bSe.inp - OK ( 0.04 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.03 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.04 sec) c_5_GeS2.inp - OK ( 0.04 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.04 sec) c_5_NiTi.inp - OK ( 0.03 sec) c_5_O2.inp - OK ( 0.03 sec) c_5_P84.inp - OK ( 0.10 sec) c_5_PdSn2.inp - OK ( 0.04 sec) c_5_Pu.inp - OK ( 0.03 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.04 sec) c_7_BiI3.inp - OK ( 0.04 sec) c_7_cubane.inp - OK ( 0.04 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.05 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-4 (80 of 435) done in 4.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.32 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.15 sec) Hg_cat.inp -17.608732 OK ( 0.10 sec) Hg_dicat.inp 679.8632992 OK ( 0.04 sec) Hg_dicat2.inp 679.8632992 OK ( 0.04 sec) Hg_dicat3.inp 679.8632992 OK ( 0.04 sec) Fe2.inp -841.181107 OK ( 0.14 sec) FeC.inp -545.0581636 OK ( 0.12 sec) FeH_1cat.inp -427.8308881 OK ( 0.14 sec) FeH_7cat.inp -144.3256927 OK ( 0.12 sec) FeH_8cat.inp -46.77363825 OK ( 0.14 sec) FeH_9cat.inp 11798.83944 OK ( 0.04 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.09 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.24 sec) CH3Cl2.inp -675.2459016 OK ( 0.78 sec) c2h5cl.inp -567.9566287 OK ( 4.34 sec) sio2.inp -655.2614716 OK ( 2.04 sec) stp1.inp -1789.847133 OK ( 0.12 sec) stp2.inp -1866.81 OK ( 0.16 sec) stp3.inp -1830.577374 OK ( 0.15 sec) stp4.inp -1855.59206 OK ( 0.13 sec) stp6.inp -1789.847133 OK ( 0.11 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.20 sec) zn_1w_debug.inp -329.2945494 OK ( 5.81 sec) H2O-32.inp -10178.11028 OK ( 1.31 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.22 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.13 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.12 sec) 2h2o_disp3.inp -649.140477 OK ( 0.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-2-2 (81 of 435) done in 22.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.25 sec) si8_broy_stm.inp -30.92831595 OK ( 0.81 sec) si8_broy_wc.inp 1902.197228 OK ( 3.70 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 4.65 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 5.02 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 0.80 sec) si8_modified_broy_dav_t300.inp -30.90686564 OK ( 0.80 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 1.00 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 0.74 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 1.25 sec) si8_broy_std_md.inp -31.06548771 OK ( 1.62 sec) si8_broy_dav_md.inp -31.07283551 OK ( 1.69 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 1.60 sec) si8_broy_ch.inp -30.95911274 OK ( 1.26 sec) mao_1.inp -34.30168602 OK ( 3.75 sec) mao_2.inp -34.30168602 OK ( 3.80 sec) mao_3.inp -34.30168602 OK ( 4.06 sec) mao_4.inp -16.76483187 OK ( 4.00 sec) mao_5.inp -17.15424637 OK ( 1.25 sec) local_energy.inp -34.30165996 OK ( 1.48 sec) local_stress.inp -31.06560243 OK ( 2.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-8 (82 of 435) done in 46.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ed 2H2O_eda.inp - OK ( 1.47 sec) H2O_ed.inp - OK ( 0.83 sec) H2O_hyb.inp - OK ( 1.13 sec) H2O_gapw.inp - OK ( 0.98 sec) H2O_gapw_at.inp - OK ( 0.93 sec) H2O_mgga.inp - OK ( 1.83 sec) H2O_mgga_at.inp - OK ( 1.84 sec) H2O_mgga_gapw.inp - OK ( 1.90 sec) H2O_gapw_all.inp - OK ( 0.47 sec) H2O_gapw_xc.inp - OK ( 1.11 sec) H2O_gapw_xc_at.inp - OK ( 1.10 sec) H2O_at.inp - OK ( 0.79 sec) H2O_at_2.inp - OK ( 0.72 sec) H2O_D3.inp - OK ( 1.38 sec) H2O_cc.inp - OK ( 3.17 sec) si8_pmix.inp - OK ( 7.92 sec) si8_pmix_at.inp - OK ( 1.50 sec) H2O_detail.inp - OK ( 0.42 sec) H2O_canon.inp - OK ( 0.80 sec) H2O_hyb_detail.inp - OK ( 1.35 sec) H2O_ewald.inp - OK ( 0.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ed (83 of 435) done in 32.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 4.89 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 4.83 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 4.67 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 2.88 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 2.46 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 1.28 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 3.27 sec) MD-1.inp -8.04251886 OK ( 4.43 sec) H2-geo-ALL.inp -1.155603005 OK ( 5.93 sec) MD-2-ALL.inp -8.053207117 OK ( 8.04 sec) H2-geo-XC.inp -1.152015418 OK ( 7.22 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 1.65 sec) H2O-admm-emd.inp -16.85350733 OK ( 3.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-gapw (84 of 435) done in 54.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-excl-R (85 of 435) done in 5.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.24 sec) wfn_mix_1.inp -16.04727679 OK ( 0.89 sec) wfn_mix_2.inp -17.19408423 OK ( 3.60 sec) wfn_mix_3.inp -17.19408423 OK ( 1.96 sec) wfn_mix_4.inp -17.19408423 OK ( 1.97 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 3.11 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 1.58 sec) wfn_mix_loc-2.inp - OK ( 1.97 sec) wfn_mix_loc-3.inp - OK ( 1.80 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 3.33 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 0.79 sec) H2O_excit_emd.inp -16.6780673 OK ( 2.65 sec) H2O-delta-01.inp -16.81088193 OK ( 3.20 sec) H2O-delta-02.inp -17.17819891 OK ( 1.46 sec) H2O-delta-03.inp -16.81088186 OK ( 2.99 sec) H2O-delta-04.inp -17.17819855 OK ( 1.53 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-3 (86 of 435) done in 36.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.09 sec) c_27_Cementite.inp - OK ( 0.06 sec) c_27_CNCl.inp - OK ( 0.04 sec) c_27_Co2Si.inp - OK ( 0.04 sec) c_27_CrB.inp - OK ( 0.04 sec) c_27_Cu3Sb.inp - OK ( 0.03 sec) c_27_CuSbS2.inp - OK ( 0.04 sec) c_27_CuTe.inp - OK ( 0.03 sec) c_27_Fe2C.inp - OK ( 0.09 sec) c_27_FeB.inp - OK ( 0.04 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.04 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.04 sec) c_27_I2.inp - OK ( 0.03 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.06 sec) c_27_MgB4.inp - OK ( 0.05 sec) c_27_MnP.inp - OK ( 0.06 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.06 sec) c_27_PtSn4.inp - OK ( 0.04 sec) c_27_ReSi2.inp - OK ( 0.04 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.04 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.04 sec) c_27_TiO2.inp - OK ( 0.10 sec) c_27_TiS2.inp - OK ( 0.03 sec) c_27_TlF.inp - OK ( 0.03 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.03 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.06 sec) c_28_CoU.inp - OK ( 0.03 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.04 sec) c_28_NH3.inp - OK ( 0.05 sec) c_28_NiSSb.inp - OK ( 0.04 sec) c_29_Al12W.inp - OK ( 0.04 sec) c_29_aN2.inp - OK ( 0.03 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.07 sec) c_29_SC16.inp - OK ( 0.06 sec) c_29_skutterudite.inp - OK ( 0.06 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.05 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.11 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.03 sec) c_31_Cu5Zn8.inp - OK ( 0.05 sec) c_31_Fe4C.inp - OK ( 0.04 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.03 sec) c_31_sulvanite.inp - OK ( 0.05 sec) c_31_zincblende.inp - OK ( 0.06 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-3 (87 of 435) done in 3.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.08 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.09 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.07 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.06 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-excl-G (88 of 435) done in 4.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-pseudo C-HF-q4.inp 7.454122668 OK ( 4.11 sec) C-HF-q4-semi.inp 7.45323308 OK ( 4.48 sec) C-rsPBE-q4-semi.inp 7.373876039 OK ( 5.80 sec) C-rsPBE-q4-num.inp 7.373875974 OK ( 1.26 sec) C-rsPBE-q4-num-herm.inp 7.37387592 OK ( 0.96 sec) H-B3LYP-q1.inp 2.542863507 OK ( 4.28 sec) O-B97-q6.inp 30.4819188 OK ( 3.93 sec) O-PBE0-q6.inp 2038.860329 OK ( 2.41 sec) O_KG.inp 0.09385716534 OK ( 0.04 sec) C_nlcc_1.inp -6.84135038 OK ( 0.08 sec) C_nlcc_2.inp -6.886838337 OK ( 0.18 sec) C_nlcc_3.inp 21.52063129 OK ( 2.63 sec) C_nlcc_4.inp 1463.225021 OK ( 8.48 sec) upf1.inp -5.352864658 OK ( 0.16 sec) upf2.inp -5.36388612 OK ( 0.12 sec) ecp1.inp -5.362932802 OK ( 0.03 sec) ecp2.inp -5.362932802 OK ( 0.03 sec) ecp3.inp -14.88276637 OK ( 0.04 sec) C_basis1.inp -37.74772165 OK ( 0.08 sec) C_basis2.inp -37.72883537 OK ( 0.03 sec) C_basis3.inp -13.92378274 OK ( 0.09 sec) C_grb.inp -5.360945665 OK ( 0.19 sec) C_grb2.inp -5.360945665 OK ( 0.25 sec) Li_NLCC.inp 0.5527955347 OK ( 0.69 sec) Au.inp -136.5833227 OK ( 0.04 sec) H-ECPGTH.inp - OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-pseudo (89 of 435) done in 40.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.21 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 6.57 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.42 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.47 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 0.76 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.46 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.43 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.32 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.34 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.29 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.24 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.43 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.33 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 0.64 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.58 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 1.67 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.40 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 0.73 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 0.70 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.23 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.19 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 6.12 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 7.64 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-1 (90 of 435) done in 32.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.04 sec) c_17_sCrFe.inp - OK ( 0.06 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.03 sec) c_17_SiU3.inp - OK ( 0.04 sec) c_17_TCC.inp - OK ( 0.04 sec) c_17_ThH2.inp - OK ( 0.03 sec) c_17_V4Zn5.inp - OK ( 0.05 sec) c_17_zircon.inp - OK ( 0.05 sec) c_1_AsKSe2.inp - OK ( 0.03 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.04 sec) c_21_bquartz.inp - OK ( 0.05 sec) c_21_CrSi2.inp - OK ( 0.05 sec) c_21_Mg2Ni.inp - OK ( 0.04 sec) c_22_Al5C3N.inp - OK ( 0.06 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.06 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.03 sec) c_23_calcite.inp - OK ( 0.03 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.05 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.04 sec) c_24_AlCCr2.inp - OK ( 0.04 sec) c_24_AlN3Ti4.inp - OK ( 0.08 sec) c_24_AsTi.inp - OK ( 0.05 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.04 sec) c_24_CMo.inp - OK ( 0.05 sec) c_24_CoSn.inp - OK ( 0.04 sec) c_24_Ctb.inp - OK ( 0.05 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.03 sec) c_24_hcpA3.inp - OK ( 0.04 sec) c_24_idealo.inp - OK ( 0.04 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.05 sec) c_24_lavesC36.inp - OK ( 0.05 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.04 sec) c_24_londsalite.inp - OK ( 0.06 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.09 sec) c_24_Ni3Sn.inp - OK ( 0.09 sec) c_24_NiAs.inp - OK ( 0.05 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.05 sec) c_25_AgAuSe.inp - OK ( 0.04 sec) c_25_AlPS4.inp - OK ( 0.07 sec) c_25_BaS3.inp - OK ( 0.06 sec) c_27_aIrV.inp - OK ( 0.04 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.05 sec) c_27_aU.inp - OK ( 0.03 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.09 sec) c_27_CaCl2.inp - OK ( 0.04 sec) c_27_CaTiO3.inp - OK ( 0.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-2 (91 of 435) done in 2.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 2.07 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 1.66 sec) G0W0_H2O_PBE_GAPW.inp 16.6989 OK ( 1.77 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 2.42 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 3.76 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 3.31 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 2.01 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 1.86 sec) G0W0_H2O_PBE_periodic.inp 16.5512 OK ( 5.24 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 4.60 sec) G0W0_OH_PBE.inp 11.7935 OK ( 3.15 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 3.38 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 5.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-cubic (92 of 435) done in 40.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.08 sec) c2h4.inp -311.7837339 OK ( 0.06 sec) ch2o.inp -475.5869878 OK ( 0.10 sec) ch4.inp -180.0547149 OK ( 0.05 sec) ch4-restart.inp -180.0547149 OK ( 0.04 sec) h2o.inp -348.5620132 OK ( 0.23 sec) h2o_lsd.inp -348.5620132 OK ( 0.25 sec) h2op.inp -325.3545797 OK ( 0.08 sec) hcn.inp -346.4968612 OK ( 0.05 sec) hf.inp -499.9850666 OK ( 0.18 sec) nh4.inp -256.9896545 OK ( 0.16 sec) st.inp -2068.332961 OK ( 0.48 sec) ch4-ot.inp -180.0547149 OK ( 0.45 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.28 sec) O-ROKS.inp -316.09952 OK ( 0.03 sec) O2-ROKS.inp -641.5694794 OK ( 0.22 sec) NO2-ROKS.inp -746.4119575 OK ( 0.21 sec) c2h4_rm1.inp -306.7650672 OK ( 0.05 sec) h2op_2.inp -329.2584341 OK ( 0.70 sec) h2po4.inp -2630.346133 OK ( 1.75 sec) geom.inp -5484.981154 OK ( 2.47 sec) b2h6_pm6.inp -191.2693215 OK ( 0.17 sec) ch2o_pm6.inp -440.2305129 OK ( 0.16 sec) hcn_pm6.inp -314.5286831 OK ( 0.15 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.22 sec) hcl.inp -277.9825332 OK ( 0.07 sec) brcl.inp -421.7043924 OK ( 0.08 sec) sih_x.inp -96.26092844 OK ( 0.08 sec) sih_y.inp -96.26092844 OK ( 0.07 sec) tio.inp -349.2495412 OK ( 0.08 sec) tio_noheader.inp -349.2495412 OK ( 0.08 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.05 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.06 sec) h2o_gks.inp -312.5023836 OK ( 0.06 sec) h2o_gks_p.inp -312.5025523 OK ( 0.67 sec) h2o_gks_e.inp -312.2850627 OK ( 0.65 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.20 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.21 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.26 sec) dimer_atprop.inp -697.0821151 OK ( 1.04 sec) h2o_vib.inp:Vib_freq 1922.908914 OK ( 1.95 sec) h2o_vib.inp:Vib_frc_const 0.1515236112 OK ( 1.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest (93 of 435) done in 19.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-2 Ar_1.inp - OK ( 7.35 sec) Ar_2.inp -1055.791708 OK ( 0.41 sec) Ar_3.inp -1055.305264 OK ( 0.39 sec) Al_1_4.inp -8.279315966 OK ( 5.35 sec) Al_1_4_mp.inp -8.27878773 OK ( 6.03 sec) Al_1_4_mv.inp -8.279161634 OK ( 5.58 sec) H_sym.inp - OK ( 3.07 sec) cc1.inp -45.6476139 OK ( 4.69 sec) cc2.inp -46.0362557 OK ( 5.36 sec) C_bs.inp -11.3448794 OK ( 1.79 sec) C_band1.inp -45.08915811 OK ( 1.99 sec) C_band2.inp -45.08915811 OK ( 1.75 sec) C_band3.inp -45.08903831 OK ( 2.46 sec) ccn1.inp 12.8455 OK ( 1.66 sec) ccn2.inp 12.8456 OK ( 2.26 sec) ccn3.inp 3.7586 OK ( 0.86 sec) ccn4.inp 3.7586 OK ( 1.26 sec) cc2_lri.inp -55.63725191 OK ( 3.16 sec) cc2_lri_kpsym.inp -55.63725191 OK ( 5.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-2 (94 of 435) done in 60.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.29 sec) c_8_Fe2P.inp - OK ( 0.43 sec) c_8_gSe.inp - OK ( 0.08 sec) c_8_Ni3S2.inp - OK ( 0.08 sec) c_9_LiNbO3.inp - OK ( 0.20 sec) c_9_moissanite.inp - OK ( 0.42 sec) c_9_NiS.inp - OK ( 0.36 sec) c_s24_CrCl3.inp - OK ( 0.38 sec) G_C1.inp - OK ( 0.34 sec) G_C2h.inp - OK ( 0.37 sec) G_C2.inp - OK ( 0.35 sec) G_C2v.inp - OK ( 0.34 sec) G_C3h.inp - OK ( 0.36 sec) G_C3.inp - OK ( 0.35 sec) G_C3v.inp - OK ( 0.34 sec) G_C4h.inp - OK ( 0.34 sec) G_C4.inp - OK ( 0.28 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.07 sec) G_C5.inp - OK ( 0.06 sec) G_C5v.inp - OK ( 0.06 sec) G_C6h.inp - OK ( 0.04 sec) G_C6.inp - OK ( 0.04 sec) G_C6v.inp - OK ( 0.05 sec) G_C7h.inp - OK ( 0.04 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.04 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.36 sec) G_Cinfv.inp - OK ( 0.35 sec) G_Cs.inp - OK ( 0.36 sec) G_D2d.inp - OK ( 0.06 sec) G_D2h.inp - OK ( 0.18 sec) G_D2.inp - OK ( 0.05 sec) G_D3d.inp - OK ( 0.04 sec) G_D3h.inp - OK ( 0.07 sec) G_D3.inp - OK ( 0.09 sec) G_D4d.inp - OK ( 0.10 sec) G_D4h.inp - OK ( 0.44 sec) G_D4.inp - OK ( 0.15 sec) G_D5d.inp - OK ( 0.04 sec) G_D5h.inp - OK ( 0.04 sec) G_D5.inp - OK ( 0.03 sec) G_D6d.inp - OK ( 0.19 sec) G_D6h.inp - OK ( 0.34 sec) G_D6.inp - OK ( 0.35 sec) G_D7d.inp - OK ( 0.35 sec) G_D7h.inp - OK ( 0.35 sec) G_D7.inp - OK ( 0.31 sec) G_D8d.inp - OK ( 0.33 sec) G_D8h.inp - OK ( 0.35 sec) G_D8.inp - OK ( 0.15 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.05 sec) G_I.inp - OK ( 0.10 sec) G_Kh.inp - OK ( 0.04 sec) G_Oh.inp - OK ( 0.08 sec) G_O.inp - OK ( 0.07 sec) G_S4.inp - OK ( 0.23 sec) G_S6.inp - OK ( 0.54 sec) G_S8.inp - OK ( 0.23 sec) G_Td.inp - OK ( 0.12 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-5 (95 of 435) done in 12.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.19 sec) water_3_ddist.inp 0.01243314906 OK ( 0.44 sec) JAC_distr.inp -123.3535437 OK ( 6.24 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.19 sec) cf_genpot.inp -0.4377479285 OK ( 0.07 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.33 sec) Si_tersoff.inp -4.410687231 OK ( 0.20 sec) Si_tersoff_2.inp -1.687751308 OK ( 1.46 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.25 sec) C_tersoff.inp -97.15456117 OK ( 0.13 sec) SiH_tersoff.inp -3.433439655 OK ( 0.06 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.34 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.42 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 5.00 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.42 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.52 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 2.12 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 1.27 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 2.43 sec) cubane_15.inp 0.1143720633 OK ( 0.71 sec) cubane_0.inp 0.1143720633 OK ( 0.33 sec) pdb_kind_mass.inp 2 OK ( 0.05 sec) cf_genpot_debug.inp - OK ( 1.09 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.32 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.40 sec) argon_ext.inp 0.01844193736 OK ( 0.35 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.13 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.08 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.14 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 1.83 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.78 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.99 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.89 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 1.63 sec) tabpot_total.inp -2.196556655 OK ( 0.64 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.58 sec) tabpot_cgo-res.inp -6.383543979 OK ( 1.07 sec) tabpot_res-res.inp 2.364469116 OK ( 1.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-6 (96 of 435) done in 37.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 1.19 sec) N2_t02.inp 327915.2051 OK ( 1.11 sec) N2_t03.inp 327261.4346 OK ( 1.61 sec) N2_t04.inp 327915.2051 OK ( 1.21 sec) N2_t05.inp 276973.1451 OK ( 1.91 sec) N2_t06.inp -5025303.313 OK ( 1.43 sec) N2_t07.inp -5033707.601 OK ( 1.06 sec) N2_t08.inp -5025249.325 OK ( 1.77 sec) N2_t09.inp 687212.874 OK ( 2.85 sec) N2_t10.inp 690331.362 OK ( 3.35 sec) N2_t11.inp -4607465.488 OK ( 1.63 sec) N2_t12.inp -4607641.134 OK ( 1.52 sec) N2_t13.inp -4978537.942 OK ( 2.53 sec) N2_t14.inp -4978538.212 OK ( 2.64 sec) N2_t15.inp -4981203.985 OK ( 27.53 sec) N2_t16.inp -4981203.975 OK ( 20.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-stress (97 of 435) done in 73.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/dbcsr dbcsr_mm_blas.inp - OK ( 0.44 sec) dbcsr_multistack.inp - OK ( 2.21 sec) dbcsr_types.inp - OK ( 0.24 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 1.70 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 1.13 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.11 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.17 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.10 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.03 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.51 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.78 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.15 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.26 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.16 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/dbcsr (98 of 435) done in 10.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.13 sec) c2h4.inp -311.7837339 OK ( 0.10 sec) ch2o.inp -475.5869878 OK ( 0.11 sec) ch4.inp -180.0547149 OK ( 0.06 sec) ch4-restart.inp -180.0547149 OK ( 0.11 sec) h2o.inp -348.5620132 OK ( 0.29 sec) h2o_lsd.inp -348.5620132 OK ( 0.32 sec) h2op.inp -325.3545797 OK ( 0.08 sec) hcn.inp -346.4968612 OK ( 0.06 sec) hf.inp -499.9850666 OK ( 0.20 sec) nh4.inp -256.9896545 OK ( 0.10 sec) st.inp -2068.332961 OK ( 0.34 sec) ch4-ot.inp -180.0547149 OK ( 0.36 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.08 sec) O-ROKS.inp -316.09952 OK ( 0.04 sec) O2-ROKS.inp -641.5694794 OK ( 0.24 sec) NO2-ROKS.inp -746.4119576 OK ( 0.21 sec) hf_z.inp -499.2811363 OK ( 0.21 sec) h2o_meta.inp -12.75886154 OK ( 2.41 sec) H2O-PDDG.inp -327.8774772 OK ( 0.07 sec) b2h6_pm6.inp -191.2693215 OK ( 0.17 sec) ch2o_pm6.inp -440.2305129 OK ( 0.18 sec) hcn_pm6.inp -314.5286831 OK ( 0.21 sec) md.inp -233.396761 OK ( 0.97 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.27 sec) hcl.inp -279.2212295 OK ( 2.60 sec) hcl_ot.inp -279.2245648 OK ( 47.20 sec) hcl_z.inp -279.2140302 OK ( 13.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-2-1 (99 of 435) done in 73.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 0.90 sec) N2_t02.inp 326450.5789 OK ( 1.17 sec) N2_t03.inp 325833.1509 OK ( 1.66 sec) N2_t04.inp 327026.9706 OK ( 1.22 sec) N2_t05.inp -4999182.642 OK ( 2.90 sec) N2_t06.inp -5026118.086 OK ( 2.96 sec) N2_t07.inp -5097065.62 OK ( 0.98 sec) N2_t08.inp -4400202.654 OK ( 0.93 sec) N2_t08b.inp -5042434.3 OK ( 1.64 sec) N2_t09.inp -5062002.164 OK ( 2.63 sec) N2_t10.inp -4395820.902 OK ( 2.08 sec) N2_t11.inp -4992817.68 OK ( 2.60 sec) N2_t12.inp -5693682.745 OK ( 8.20 sec) N2_t13.inp -5686938.952 OK ( 35.25 sec) N2_t14.inp -5692088.322 OK ( 21.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec-stress (100 of 435) done in 86.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/dbm dbm_blocks_01.inp 2.097890895e+10 OK ( 0.74 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.74 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.49 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.18 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.68 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.08 sec) dbm_order_N.inp 1910924.895 OK ( 1.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/dbm (101 of 435) done in 4.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/misc test_01.inp - OK ( 2.62 sec) test_02.inp - OK ( 0.65 sec) test_pw.inp - OK ( 0.40 sec) test_pw_02.inp - OK ( 0.14 sec) test_pw_03.inp - OK ( 0.12 sec) test_pw_04.inp - OK ( 2.97 sec) test_pw_05.inp - OK ( 0.03 sec) test_cp_fm_gemm_01.inp - OK ( 0.90 sec) test_cp_fm_gemm_02.inp - OK ( 0.21 sec) eig.inp - OK ( 0.11 sec) test_eri_mme_accuracy.inp - OK ( 0.99 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.89 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.84 sec) test_eri_mme_performance.inp - OK ( 1.28 sec) test_minimax.inp - OK ( 0.62 sec) test_shg_integrals_01.inp - OK ( 0.65 sec) test_shg_integrals_02.inp - OK ( 0.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/misc (102 of 435) done in 13.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 12.63 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 6.78 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.01 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 0.46 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 2.50 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 3.08 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 3.60 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.80 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.50 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 3.63 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 3.31 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790085 OK ( 2.30 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 15.01 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 12.81 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 14.13 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 8.83 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 5.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-diag (103 of 435) done in 99.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 3.71 sec) H2O-rks-otcg.inp 0.008104246208 OK ( 1.59 sec) H2O-uks-diag.inp 0.007082609769 OK ( 5.59 sec) H2O-uks-otcg.inp 0.007082567448 OK ( 4.91 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 3.27 sec) H2O-rks-otcg-mulliken.inp 0.04016161495 OK ( 12.48 sec) H2O-uks-diag-mulliken.inp 0.04340510176 OK ( 2.07 sec) H2O-uks-otcg-mulliken.inp 0.04340807276 OK ( 10.91 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.75 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.26 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.25 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 2.78 sec) H2O-rks-u_ramping.inp 0.04016322997 OK ( 6.47 sec) H2O-uks-u_ramping.inp 0.04016727343 OK ( 8.18 sec) H2O-rks-u_ramping_reset.inp 0.04016218152 OK ( 6.19 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 10.90 sec) H2O-rks-diag_kpforce.inp - OK ( 4.11 sec) H2O-rks-diag-lowdin_force.inp - OK ( 2.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-plus_u (104 of 435) done in 88.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.23 sec) c_10_Al3Ni2.inp - OK ( 0.10 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.05 sec) c_10_bB.inp - OK ( 0.41 sec) c_10_Bi2Te3.inp - OK ( 0.05 sec) c_10_bO2.inp - OK ( 0.13 sec) c_10_CaC6.inp - OK ( 0.20 sec) c_10_caswellsiverite.inp - OK ( 0.41 sec) c_10_Fe7W6.inp - OK ( 0.24 sec) c_10_H3Ho.inp - OK ( 0.09 sec) c_10_hgraphite.inp - OK ( 0.27 sec) c_10_LiNbO3.inp - OK ( 0.10 sec) c_10_Mo2B5.inp - OK ( 0.11 sec) c_10_omega.inp - OK ( 0.10 sec) c_10_WC.inp - OK ( 0.15 sec) c_12_Al2CdS4.inp - OK ( 0.14 sec) c_12_BPO4.inp - OK ( 0.08 sec) c_13_MoNi4.inp - OK ( 0.10 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.05 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.08 sec) c_14_ST12.inp - OK ( 0.09 sec) c_15_BaS3.inp - OK ( 0.04 sec) c_15_chalcopyrite.inp - OK ( 0.04 sec) c_15_PZT.inp - OK ( 0.04 sec) c_15_stannite.inp - OK ( 0.07 sec) c_17_Al2Cu.inp - OK ( 0.05 sec) c_17_Al3Ti.inp - OK ( 0.25 sec) c_17_Al3Zr.inp - OK ( 0.11 sec) c_17_Al4Ba.inp - OK ( 0.19 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.04 sec) c_17_AsCuSiZr.inp - OK ( 0.05 sec) c_17_AuCu.inp - OK ( 0.04 sec) c_17_B50.inp - OK ( 0.13 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.05 sec) c_17_bNp.inp - OK ( 0.05 sec) c_17_bSn.inp - OK ( 0.36 sec) c_17_bU.inp - OK ( 0.14 sec) c_17_Cu2Sb.inp - OK ( 0.06 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.13 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.06 sec) c_17_In2S3.inp - OK ( 0.06 sec) c_17_In.inp - OK ( 0.07 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.05 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.06 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.18 sec) c_17_NbNi8.inp - OK ( 0.19 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.08 sec) c_17_PPr4.inp - OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sym-1 (105 of 435) done in 6.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kg H2_MD.inp -3.15488477 OK ( 4.35 sec) H2_MD-2.inp -3.154887407 OK ( 5.55 sec) H2_MD-3.inp -2.128219672 OK ( 8.96 sec) H2-libxc.inp -3.045353064 OK ( 5.04 sec) H2-libxc-gapw.inp -3.351366612 OK ( 2.19 sec) H2-libxc-gapw_xc.inp -3.041149903 OK ( 0.71 sec) H2-libxc-gapw-stress.inp -3.351366612 OK ( 6.15 sec) H2-libxc-gapw_xc-stress.inp -3.041149903 OK ( 2.07 sec) H2-kg-mgga-gapw-stress.inp:M011 -3.35147138 OK ( 8.60 sec) H2-kg-mgga-gapw-stress.inp:M031 -16277.91331 OK ( 8.60 sec) H2-kg-mgga-gapw_xc-stress.inp:M011 -3.041202619 OK ( 0.78 sec) H2-kg-mgga-gapw_xc-stress.inp:M031 -135539.2361 OK ( 0.78 sec) H2-libxc-ot.inp -3.045353064 OK ( 4.85 sec) H2-libxc-diag.inp -3.045353064 OK ( 0.63 sec) geo-phase-1.inp -2.229629396 OK ( 19.73 sec) geo-phase-2.inp - OK ( 0.08 sec) H2_KG-1.inp -3.085715087 OK ( 0.79 sec) H2_KG-1-gapw.inp -3.101412367 OK ( 2.05 sec) H2_KG-1-gapw_xc.inp -3.079835027 OK ( 3.71 sec) H2_KG-1-gapw-stress.inp -3.101412367 OK ( 1.60 sec) H2_KG-1-gapw_xc-stress.inp -3.079835027 OK ( 4.10 sec) H2_KG-2.inp -3.226998184 OK ( 6.46 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 1.45 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 2.56 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.63 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.84 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 1.28 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.81 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.18 sec) H2-none.inp -3.359679854 OK ( 2.29 sec) H2_H2O-vdW.inp -18.14900339 OK ( 0.67 sec) H2_H2O-lri.inp 0.00011457895 OK ( 2.89 sec) H2_H2O-kglri.inp -18.31574301 OK ( 6.00 sec) H2_H2O-kglri-gapw.inp -18.31452798 OK ( 5.01 sec) H2_H2O-kglri-gapw_xc.inp -18.3147687 OK ( 5.93 sec) H2_H2O-kglri-gapw-stress.inp -18.3145282 OK ( 5.38 sec) H2_H2O-kglri-gapw_xc-stress.inp -18.31476871 OK ( 5.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kg (106 of 435) done in 140.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.71 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.11 sec) nh3-meta-ref.inp - OK ( 0.20 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.61 sec) ethene_colv0.inp 0.006463893108 OK ( 0.87 sec) ethene_colv1.inp 0.006465626681 OK ( 0.46 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.65 sec) ethene_colv2.inp 0.01767438685 OK ( 0.54 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.58 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.91 sec) H2O-restraint.inp 0.00160734238 OK ( 0.09 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.34 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.38 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.24 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.26 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.59 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.17 sec) loop.inp -1.109752142 OK ( 1.61 sec) pentadiene.inp 0.03471293069 OK ( 0.20 sec) cyhex.inp 0.03344674451 OK ( 0.17 sec) cycbut.inp 0.1466999556 OK ( 0.16 sec) H2O-1.inp -0.0001707547128 OK ( 0.30 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.12 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.15 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.32 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.22 sec) h2o2_amber.inp 0.03791021745 OK ( 0.21 sec) gly_amber.inp -0.007347946905 OK ( 0.20 sec) mol_amber.inp -0.00785339124 OK ( 0.44 sec) acn_respa.inp -0.1612282397 OK ( 0.94 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.15 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.49 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.32 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.20 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.26 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.71 sec) ethene_colv1_growth_lim.inp 0.008771620652 OK ( 0.60 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.16 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.18 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.51 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.52 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.49 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.37 sec) H2O-meta-combine.inp 0.001031178118 OK ( 0.15 sec) lewis.inp -25.42349944 OK ( 0.34 sec) test_combine.inp 0.0009719808228 OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-4 (107 of 435) done in 21.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 12.49 sec) h2o_dip02.inp 0.1490383186 OK ( 8.85 sec) h2o_dip03.inp 0.1490383203 OK ( 6.53 sec) h2o_dip04.inp 0.1278917241 OK ( 6.96 sec) h2o_dip05.inp 0.08046314084 OK ( 15.75 sec) h2o_dip06a.inp 0.09406754787 OK ( 8.88 sec) h2o_dip06.inp 0.1132629666 OK ( 13.29 sec) h2o_dip07.inp 0.1712863223 OK ( 4.89 sec) h2o_dip08.inp 0.150416155 OK ( 6.97 sec) h2o_dip09.inp 0.1010812667 OK ( 13.27 sec) h2o_dip10.inp 0.1506442669 OK ( 8.50 sec) h2o_dip11.inp 0.08046596943 OK ( 12.30 sec) h2o_dip11b.inp 0.1046783639 OK ( 4.51 sec) h2o_dip12.inp 0.379667325 OK ( 12.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-4 (108 of 435) done in 135.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.62 sec) H2O-print.inp -17.13993294 OK ( 3.45 sec) H2O-OT-1.inp -17.13993289 OK ( 1.32 sec) H2O-OT-2.inp -17.13993271 OK ( 0.88 sec) H2O-OT-3.inp -17.14010566 OK ( 6.31 sec) H2O-OT-4.inp -17.13983665 OK ( 1.22 sec) H2O-OT-5.inp -17.1402812 OK ( 0.96 sec) H2-1.inp -0.956353661 OK ( 1.72 sec) H2-2.inp -0.9315904261 OK ( 0.99 sec) H2-3.inp -0.9576445989 OK ( 1.12 sec) Ar-14.inp -20.95260104 OK ( 0.50 sec) Ar-15.inp -20.94915329 OK ( 0.28 sec) Ar-16.inp -20.95260104 OK ( 0.50 sec) Ar-17.inp -20.9491533 OK ( 2.16 sec) Ar-18.inp -20.95260104 OK ( 0.83 sec) Ar-19.inp -20.9491533 OK ( 0.62 sec) Ar-20.inp -20.95260104 OK ( 0.15 sec) Ar-21.inp -20.9491533 OK ( 0.39 sec) H2O-7.inp -16.61131961 OK ( 0.34 sec) H2O-8.inp -16.81101121 OK ( 3.44 sec) H2O-9.inp -16.81101158 OK ( 2.41 sec) H2O-10.inp -16.81101158 OK ( 0.29 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 2.72 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 2.55 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 2.48 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.68 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.21 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.61 sec) H2O-bs_input.inp -17.13993294 OK ( 0.80 sec) H2O-broyden-1.inp -17.16150836 OK ( 4.90 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.56 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.48 sec) H2O-magnetic.inp - OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-1 (109 of 435) done in 52.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 5.27 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 3.74 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 1.52 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 4.29 sec) H2O-ls-rtp.inp -17.08907733 OK ( 2.27 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.66 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 1.40 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 4.30 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 4.97 sec) emd-KG.inp -18.11820187 OK ( 4.47 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 2.10 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 3.59 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 11.19 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 31.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ls-rtp (110 of 435) done in 82.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 16.68 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 15.68 sec) LiH_gpw_none.inp -5.383857047 OK ( 17.04 sec) LiH_gpw_none_kpsym.inp -5.383857047 OK ( 20.98 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 15.70 sec) diamond_admmp.inp -8.24488391 OK ( 8.90 sec) diamond_admms.inp -79.73800488 OK ( 9.70 sec) diamond_admmq.inp -50181.3878 OK ( 7.80 sec) H_debug.inp - OK ( 22.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri-admm-2 (111 of 435) done in 134.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650888 OK ( 0.79 sec) H2O-32-dftb-ls-8.inp -65.15650917 OK ( 0.65 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.19 sec) H2_curvy-1.inp -27.80868729 OK ( 0.86 sec) H2_curvy-2.inp -27.80868729 OK ( 2.97 sec) H2_curvy-3.inp -27.80868729 OK ( 1.42 sec) H2O-chebyshev-01.inp -32.57418745 OK ( 1.22 sec) H2O-ewindow-01.inp -17.17845907 OK ( 1.94 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.77 sec) H2O-dipole.inp 0.4862112 OK ( 2.53 sec) H2O-restart-write.inp -51.49612315 OK ( 2.55 sec) H2O-restart-read.inp -51.49612342 OK ( 0.70 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.34 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.67 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.42 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.26 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.36 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 0.75 sec) C_TRS4.inp -5.308712275 OK ( 3.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-3 (112 of 435) done in 28.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.53 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.77 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 0.95 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.59 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.50 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.28 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.29 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.72 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.24 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.35 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.38 sec) multipole_ch_dip.dbg_st.inp 1.3959e-08 OK ( 0.81 sec) multipole_ch_dip_qu.dbg_st.inp 3.6256e-08 OK ( 1.01 sec) multipole_ch_qu.dbg_st.inp 5.137e-08 OK ( 1.03 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.34 sec) multipole_dip_qu.dbg_st.inp 3.2582e-08 OK ( 0.68 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 2.03 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 1.30 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.15 sec) water_charge_array.inp -0.0003964367484 OK ( 0.70 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.64 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.47 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 0.66 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 0.63 sec) argon_atprop.inp -0.2112299639 OK ( 0.44 sec) water_atprop_spme.inp 0.003747604587 OK ( 0.55 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.02 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-4 (113 of 435) done in 28.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 3.01 sec) ch4-gapw-2.inp 333.015 OK ( 1.11 sec) ch4-gapw-3.inp 333.051 OK ( 1.98 sec) ch4-gapw-4.inp 333.493 OK ( 2.83 sec) ch4-gapw-5.inp 290.901 OK ( 2.34 sec) no-gapw-1.inp 1586.44 OK ( 4.68 sec) no-gapw-2.inp 13170.6 OK ( 2.58 sec) no-gapw-3.inp 13191.1 OK ( 2.69 sec) no-gapw-4.inp 333.318 OK ( 3.96 sec) no-gapw-5.inp 16350.2 OK ( 1.54 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.67 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 0.99 sec) no-gapw-1-distributed.inp 1586.56 OK ( 2.45 sec) no-gapw-1-replicated.inp 1634.62 OK ( 2.39 sec) w2_qmmm-1.inp 229.358 OK ( 1.13 sec) w2_qmmm-2.inp 230.058 OK ( 0.90 sec) w2_qmmm-3.inp 230.14 OK ( 0.65 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.41 sec) no-gapw-gpw-1.inp 1618.59 OK ( 0.55 sec) h2-gapw-1.inp 23.6339 OK ( 0.24 sec) ch3m-gapw-1.inp 424.976 OK ( 0.79 sec) ch3p-gapw-1.inp 692.084 OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-6 (114 of 435) done in 39.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 1.39 sec) mol.inp -71.38319575 OK ( 9.20 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.26 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.33 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.08 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.10 sec) water_3_fdbg.inp -348.9415046 OK ( 1.36 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 2.20 sec) water_3_full.inp -12.81907199 OK ( 0.78 sec) water_3_full_num.inp -12.81907197 OK ( 1.11 sec) water_3_NOwalls.inp -12.79070273 OK ( 5.70 sec) water_3_walls.inp -12.77641355 OK ( 5.74 sec) water_3_walls_q.inp -12.78669775 OK ( 2.44 sec) zwitt.inp -33.63388758 OK ( 1.95 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 2.65 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 2.77 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 2.73 sec) mol_sph_cut.inp -70.70969683 OK ( 2.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/SE/regtest (115 of 435) done in 43.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.59 sec) ch2o_geo.inp -7.846529422 OK ( 0.22 sec) ch2o_lsd.inp -7.196501824 OK ( 1.22 sec) ch2o_smear.inp -7.197538504 OK ( 1.04 sec) tmol.inp -41.90845661 OK ( 0.30 sec) h2.inp -1.034582236 OK ( 0.31 sec) h2_kab.inp -0.9981670761 OK ( 0.30 sec) h2o-md.inp -185.1438361 OK ( 2.97 sec) h2o_str.inp -5.765246732 OK ( 1.63 sec) h2o_strsym.inp - OK ( 1.15 sec) h2o-atprop.inp -185.1626001 OK ( 2.80 sec) h2o-atprop0.inp -187.4549931 OK ( 0.46 sec) si_geo.inp -14.51194887 OK ( 0.63 sec) si_kp.inp -14.73191475 OK ( 3.41 sec) h2o_dimer.inp -11.54506384 OK ( 0.85 sec) ghost.inp -1.034582219 OK ( 0.13 sec) tcif.inp -27.71649843 OK ( 0.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-1 (116 of 435) done in 19.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 7.01 sec) H2O_md_periodic.inp -17.15231032 OK ( 15.41 sec) H2O_dh_admm.inp -17.3969899 OK ( 6.12 sec) H2O_dh_meta.inp -17.17027964 OK ( 3.41 sec) H2O_dh_stress.inp 247150.9758 OK ( 4.16 sec) CH3_md_admm.inp -7.3584429 OK ( 4.75 sec) CH3_md_periodic.inp -6.826364544 OK ( 5.60 sec) H2O_added_mos.inp - OK ( 4.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-cubic-scaling-2 (117 of 435) done in 50.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 1.38 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 1.11 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 2.42 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 0.85 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 0.58 sec) diamond_br89_libxc_uks.inp -11.06630329 OK ( 2.51 sec) diamond_br89_libxc.inp -11.06581139 OK ( 1.69 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 1.66 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949382 OK ( 1.71 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942387 OK ( 1.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-libxc (118 of 435) done in 15.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.4044 OK ( 8.77 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.1174 OK ( 5.29 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.1041 OK ( 4.86 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.6799 OK ( 3.83 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.7555 OK ( 4.20 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7767 OK ( 5.07 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 13.9024 OK ( 3.95 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.5399 OK ( 3.95 sec) G0W0_IH_SOC.inp 17.2425 OK ( 1.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-kpoints (119 of 435) done in 41.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-os H2O_df0.inp:TDDFPT_Check_Energy 0.59300779 OK ( 1.78 sec) H2O_df0.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK ( 1.78 sec) H2O_df1.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.46 sec) H2O_df1.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK ( 0.46 sec) H2O_df2.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.41 sec) H2O_df2.inp:TDDFPT_Check_Osc_Strength 43.764688 OK ( 0.41 sec) H2O_df3.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.40 sec) H2O_df3.inp:TDDFPT_Check_Osc_Strength 2.0716472 OK ( 0.40 sec) H2O_df4.inp:TDDFPT_Check_Energy 0.59300779 OK ( 0.40 sec) H2O_df4.inp:TDDFPT_Check_Osc_Strength 0.34970609 OK ( 0.40 sec) NO_df0.inp:TDDFPT_Check_Energy 0.31464224 OK ( 2.27 sec) NO_df0.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK ( 2.27 sec) NO_df1.inp:TDDFPT_Check_Energy 0.31464224 OK ( 2.30 sec) NO_df1.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK ( 2.30 sec) NO_df2.inp:TDDFPT_Check_Energy 0.31464224 OK ( 2.30 sec) NO_df2.inp:TDDFPT_Check_Osc_Strength 0.18406189 OK ( 2.30 sec) NO_df3.inp:TDDFPT_Check_Energy 0.31464224 OK ( 2.41 sec) NO_df3.inp:TDDFPT_Check_Osc_Strength 0.00043785886 OK ( 2.41 sec) NO_df4.inp:TDDFPT_Check_Energy 0.31464224 OK ( 2.62 sec) NO_df4.inp:TDDFPT_Check_Osc_Strength 0.00020832769 OK ( 2.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-os (120 of 435) done in 30.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Energy 0.4909475 OK ( 2.51 sec) CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Osc_Strength 0.15958992 OK ( 2.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-static (121 of 435) done in 5.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 680.951 OK ( 2.55 sec) O2-UKS-NMR-2.inp 681.472 OK ( 2.85 sec) O2-UKS-NMR-3.inp 681.319 OK ( 2.40 sec) O2-UKS-NMR-4.inp 714.19 OK ( 0.91 sec) O2-UKS-NMR-5.inp 681.472 OK ( 2.79 sec) O2-UKS-NMR-6.inp 681.439 OK ( 2.69 sec) O2-UKS-NMR-7.inp 681.278 OK ( 2.63 sec) O2-UKS-NMR-8.inp 681.551 OK ( 2.72 sec) O2-UKS-NMR-9.inp 681.339 OK ( 2.40 sec) O2-UKS-NMR-10.inp 681.246 OK ( 2.74 sec) O2-UKS-NMR-11.inp 681.472 OK ( 2.80 sec) O2-UKS-NMR-12.inp 683.116 OK ( 2.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-uks-1 (122 of 435) done in 30.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-rse-1 h2o_01.inp:TDDFPT_Check_Energy 0.87482652 OK ( 2.29 sec) h2o_01.inp:TDDFPT_Check_Osc_Strength 0.35029742 OK ( 2.29 sec) h2o_02.inp:TDDFPT_Check_Energy 26.436552 OK ( 0.85 sec) h2o_02.inp:TDDFPT_Check_Osc_Strength 0.034649099 OK ( 0.85 sec) h2o_03.inp:TDDFPT_Check_Energy 0.48948289 OK ( 0.89 sec) h2o_03.inp:TDDFPT_Check_Osc_Strength 0.069340881 OK ( 0.89 sec) h2o_04.inp:TDDFPT_Check_Energy 27.181802 OK ( 2.28 sec) h2o_04.inp:TDDFPT_Check_Osc_Strength 0.040832168 OK ( 2.28 sec) h2o_05.inp:TDDFPT_Check_Energy 0.6565553 OK ( 1.80 sec) h2o_05.inp:TDDFPT_Check_Osc_Strength 0.24003182 OK ( 1.80 sec) h2o_06.inp:TDDFPT_Check_Energy 27.183828 OK ( 2.86 sec) h2o_06.inp:TDDFPT_Check_Osc_Strength 0.039939287 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-rse-1 (123 of 435) done in 21.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 5.23 sec) H2O_grad_gpw.inp -16.99004937 OK ( 4.51 sec) H2O_grad_gpw_chol_off.inp -16.98058417 OK ( 4.44 sec) H2O_grad_gpw_single_group.inp -16.99004937 OK ( 4.69 sec) HF_dipole.inp -24.66045466 OK ( 2.95 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 3.08 sec) H2_MP2_debug.inp -1.146241032 OK ( 9.32 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 4.56 sec) H2O_grad_blksize.inp -16.99004937 OK ( 4.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-grad-1 (124 of 435) done in 43.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.04 sec) h2o_polar.inp 16.63476914 OK ( 3.85 sec) h2o_pdip.inp 0.9610185618 OK ( 3.08 sec) h2o_periodic.inp 13.97414407 OK ( 4.49 sec) h2o_gga.inp 16.51424715 OK ( 6.96 sec) h2o_gapw.inp 17.06084534 OK ( 4.07 sec) h2o_gapw_xc.inp 17.06560589 OK ( 4.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-1 (125 of 435) done in 31.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 21.79 sec) h2o_f02.inp -17.10271326 OK ( 22.83 sec) h2o_f03.inp -17.00411158 OK ( 20.84 sec) h2o_f04.inp -17.04707452 OK ( 17.49 sec) h2o_f05.inp -17.24250916 OK ( 13.41 sec) h2o_f06.inp -17.24250916 OK ( 9.83 sec) h2o_f07.inp -17.23463664 OK ( 11.46 sec) h2o_f08a.inp -17.23033099 OK ( 12.08 sec) h2o_f08b.inp -17.23207214 OK ( 12.39 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Energy 0.077915833 OK ( 4.00 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 4.00 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Energy 0.23616331 OK ( 3.73 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Osc_Strength 0.27440134 OK ( 3.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force (126 of 435) done in 157.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.18 sec) N3-2.inp -29.65939373 OK ( 0.84 sec) N3-3.inp -29.49122674 OK ( 0.95 sec) N3-4.inp -29.2153556 OK ( 0.96 sec) N3-5.inp -29.50709985 OK ( 1.82 sec) N3-6.inp -29.4719005 OK ( 0.94 sec) N3-7.inp -29.3532816 OK ( 1.36 sec) N3-8.inp -27.52917559 OK ( 0.83 sec) N3-9.inp -29.51855097 OK ( 0.52 sec) N3-10.inp -29.76885497 OK ( 0.44 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.26 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 0.38 sec) H-1.inp -0.4874805213 OK ( 0.21 sec) H-2.inp -0.4874758872 OK ( 0.13 sec) H2O-1.inp -15.4223921 OK ( 0.13 sec) H2O.inp -17.16150636 OK ( 0.48 sec) H2O-dist-1.inp -34.28553811 OK ( 0.21 sec) H2O-dist-2.inp -34.28553811 OK ( 0.22 sec) H2O-dist-3.inp -34.28553811 OK ( 0.22 sec) H2O-dist-4.inp -34.28553811 OK ( 0.23 sec) H2O-dist-8.inp -33.4701239 OK ( 0.12 sec) H2_trip.inp -0.7174062327 OK ( 0.37 sec) C-sic-1.inp -5.301453041 OK ( 0.92 sec) C-sic-2.inp -5.327605754 OK ( 0.64 sec) C_ot.inp -5.337464545 OK ( 0.21 sec) C_fermi.inp -5.341092846 OK ( 0.18 sec) Al_fermi.inp -8.172968387 OK ( 0.57 sec) H2O-plan-2.inp - OK ( 1.16 sec) H2O-plan-3.inp - OK ( 1.33 sec) H2O-broy.inp -15.92280593 OK ( 0.26 sec) H2O-dist-17.inp -33.4701239 OK ( 0.13 sec) CH4-1.inp -7.945068706 OK ( 2.64 sec) CH4-2.inp -7.945068706 OK ( 2.07 sec) CH4-3.inp -7.945068706 OK ( 1.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-2 (127 of 435) done in 23.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 1.11 sec) H2O-trunc-auto.inp -75.99943505 OK ( 1.07 sec) H2O-coul-0.inp -76.02314791 OK ( 0.77 sec) H2O-trunc-auto-md.inp -75.23859765 OK ( 2.21 sec) CH3-trunc-auto.inp -39.13005531 OK ( 1.48 sec) CH3-trunc-1.inp -39.3611631 OK ( 1.62 sec) CH3-trunc-auto-md.inp -38.72643018 OK ( 3.47 sec) CH3-coul-0.inp -39.3991023 OK ( 1.37 sec) h2o-respa.inp -76.02310919 OK ( 6.66 sec) h2o-respa_restart.inp -76.02267217 OK ( 4.67 sec) H2O-id-auto.inp -88.00800459 OK ( 0.77 sec) graphene_periodic_XY.inp -77.25992466 OK ( 0.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-periodic (128 of 435) done in 26.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 1.67 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 1.43 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.344 OK ( 1.43 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 2.53 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.678 OK ( 2.53 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.177 OK ( 1.86 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.177 OK ( 1.36 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.306 OK ( 1.36 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.134 OK ( 1.36 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 1.47 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.315 OK ( 6.71 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym.inp 10.315 OK ( 6.59 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.78 OK ( 6.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-scalable-gw (129 of 435) done in 36.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-5 JAC.inp -123.3535437 OK ( 5.91 sec) JAC_us.inp -123.3028415 OK ( 5.54 sec) JAC_gen.inp -125.3316819 OK ( 5.92 sec) arginine.inp 0.1094507244 OK ( 0.13 sec) arginine0.inp 0.1152673853 OK ( 0.11 sec) arginine_crossC.inp 0.1152673853 OK ( 0.12 sec) water_reord.inp 0.001837009433 OK ( 0.39 sec) phenobenz.inp 0.2187388483 OK ( 0.17 sec) liquid.inp -85.77479499 OK ( 0.74 sec) wat125.inp -2.014827862 OK ( 0.26 sec) wat125_Tanneal.inp 125.766658 OK ( 0.22 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.28 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.36 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.07 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.07 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.16 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.55 sec) acn-2.inp - OK ( 0.42 sec) H2OFe-5_75-2.inp - OK ( 0.33 sec) I3.inp 13.03987398 OK ( 0.13 sec) water_tip4p.inp -0.01113905294 OK ( 0.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-5 (130 of 435) done in 22.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 0.95 sec) H2O-gapw-all.inp -75.88129901 OK ( 1.01 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 0.86 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 0.92 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 0.84 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 1.17 sec) H2S-gapw.inp -11.26886318 OK ( 0.92 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 0.90 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 1.43 sec) H-gapw-all.inp -0.4930318067 OK ( 0.91 sec) He2-all.inp -5.004295225 OK ( 1.18 sec) He2-all-md.inp -5.0291507 OK ( 1.78 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 0.93 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 1.07 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 0.84 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 0.87 sec) Be_GAPW.inp -14.78558414 OK ( 0.89 sec) Be_GAPW_fine_xc.inp -14.78689909 OK ( 1.07 sec) Na_atom.inp -154.8056356 OK ( 1.94 sec) h2o_dist.inp -17.10541211 OK ( 1.41 sec) H2S-gapw-gop.inp -11.25667349 OK ( 1.27 sec) H2S-gapw-ot.inp -11.0331865 OK ( 0.99 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 1.38 sec) xrd.inp - OK ( 1.23 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 2.15 sec) HF_voronoi.inp -24.76685071 OK ( 3.70 sec) HF_all_voronoi.inp -99.8189293 OK ( 2.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw (131 of 435) done in 34.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 3.52 sec) diamond_gpw_stress.inp -10.2363977 OK ( 5.41 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 5.84 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 4.07 sec) LiH_gapw_stress.inp -22016.86804 OK ( 3.53 sec) He_debug.inp - OK ( 8.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri-2 (132 of 435) done in 30.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926 OK ( 0.02 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.02 sec) 3He_PBE.inp -1.898978065 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.02 sec) 3He_PBE0.inp -1.898189559 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.02 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.02 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.02 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.02 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.02 sec) 1H2_PBE.inp -1.158884432 OK ( 4.34 sec) 3H2_PBE.inp -0.7952706724 OK ( 7.02 sec) 1H2_PBEsol.inp -1.140600615 OK ( 4.50 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 7.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-xc (133 of 435) done in 24.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.04 sec) O2.inp -23.35034419 OK ( 1.13 sec) H2O-3.inp -23.37414918 OK ( 4.02 sec) N3-rp_colvar.inp -270.2156344 OK ( 3.73 sec) Periclase.inp -44.9984819 OK ( 1.45 sec) Periclase_2.inp -42.82308221 OK ( 3.70 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 1.44 sec) LM-KSDO.inp -5270.281693 OK ( 2.15 sec) LM-KSDO-D.inp -5270.377102 OK ( 3.36 sec) SiO2.inp -2190.754856 OK ( 3.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-2 (134 of 435) done in 24.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 1.83 sec) argon06.inp -85.18920857 OK ( 0.93 sec) argon07.inp -85.02497818 OK ( 1.83 sec) argon08.inp -85.02306261 OK ( 1.85 sec) argon09.inp -85.02787776 OK ( 1.20 sec) argon10.inp -85.0278647 OK ( 1.29 sec) argon11.inp -84.67837137 OK ( 1.85 sec) argon12.inp -84.67843112 OK ( 2.36 sec) argon13.inp -84.81673426 OK ( 1.52 sec) argon14.inp -84.69943318 OK ( 0.90 sec) argon-beef.inp -42.46387625 OK ( 3.29 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.20 sec) dftd3bj_skala.inp -0.005594946247 OK ( 0.18 sec) dftd3bj_t2.inp -0.0589735622 OK ( 0.75 sec) dftd3bj_t3.inp -0.001124240038 OK ( 2.14 sec) dftd3bj_t4.inp -84.29833903 OK ( 0.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-3 (135 of 435) done in 22.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 1.38 sec) almo-no-deloc.inp -137.5573048 OK ( 1.08 sec) s-almo-no-deloc.inp -376.1008303 OK ( 1.33 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 1.37 sec) FH-chain.inp -98.10832 OK ( 1.74 sec) ion-pair.inp -115.0062797 OK ( 13.86 sec) LiF.inp -127.5393195 OK ( 2.61 sec) zero-electron-frag.inp -98.72860526 OK ( 2.87 sec) matrix-iterate.inp -127.3791245 OK ( 2.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-2 (136 of 435) done in 29.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.34988521 OK ( 3.17 sec) CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.087968314 OK ( 3.17 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Energy 0.2121448 OK ( 3.70 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Osc_Strength 0.05544372 OK ( 3.70 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.12545206 OK ( 8.81 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 5.5661941e-07 OK ( 8.81 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Energy 0.15510492 OK ( 8.59 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Osc_Strength 1.8310196e-08 OK ( 8.59 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Energy 0.15048266 OK ( 4.11 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 2.2529031e-11 OK ( 4.11 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Energy 0.077915833 OK ( 4.06 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 4.06 sec) CH2O_stda-dip.inp:TDDFPT_Check_Energy 0.077915833 OK ( 3.97 sec) CH2O_stda-dip.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK ( 3.97 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.59965755 OK ( 4.69 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 0.29153549 OK ( 4.69 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Energy 0.4633292 OK ( 1.90 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Osc_Strength 0.49007769 OK ( 1.90 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Energy 0.59556514 OK ( 4.84 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Osc_Strength - OK ( 4.84 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Energy 0.63739107 OK ( 5.74 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Osc_Strength 0.28237239 OK ( 5.74 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Energy 0.63348851 OK ( 5.58 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Osc_Strength - OK ( 5.58 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.17314732 OK ( 0.39 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 13.595821 OK ( 0.39 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.37561348 OK ( 1.27 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.043014553 OK ( 1.27 sec) water_xTB.inp:TDDFPT_Check_Energy 0.12591628 OK ( 2.72 sec) water_xTB.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK ( 2.72 sec) water_xTBi_NTO.inp:TDDFPT_Check_Energy 0.12591628 OK ( 2.84 sec) water_xTBi_NTO.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK ( 2.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-stda (137 of 435) done in 132.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.11 sec) He_1.inp -1.399307797 OK ( 0.03 sec) He_2.inp -1.336212351 OK ( 0.03 sec) He_3.inp -1.416270865 OK ( 0.03 sec) He_5.inp -1.408879881 OK ( 0.03 sec) F_1.inp -24.17195477 OK ( 0.05 sec) F_2.inp -24.17195477 OK ( 0.05 sec) F_3.inp -24.17195477 OK ( 0.05 sec) F_4.inp -23.51779082 OK ( 0.04 sec) F_5.inp -23.43762368 OK ( 0.04 sec) U.inp -25598.25332 OK ( 1.53 sec) Ru.inp -15.95180662 OK ( 0.84 sec) Ru_basis.inp -15.95180662 OK ( 0.04 sec) Ru_conf.inp -15.98977747 OK ( 1.43 sec) atom_1.inp -0.4625068826 OK ( 0.03 sec) atom_2.inp -0.3568591391 OK ( 0.03 sec) atom_3.inp -0.4625068826 OK ( 0.04 sec) atom_4.inp -0.1465317301 OK ( 0.04 sec) atom_5.inp -0.4625068826 OK ( 0.03 sec) atom_c1.inp -0.460470116 OK ( 0.02 sec) atom_c2.inp -0.3486336494 OK ( 0.02 sec) atom_c3.inp -0.460470116 OK ( 0.02 sec) atom_c4.inp -0.03818239205 OK ( 0.02 sec) atom_c5.inp -0.460470116 OK ( 0.03 sec) slater_0.inp -2.847630187 OK ( 0.02 sec) slater_1.inp -526.292494 OK ( 0.02 sec) slater_2.inp -24.24303605 OK ( 0.12 sec) slater_3.inp -2.838751324 OK ( 0.02 sec) slater_4.inp 8.063992741 OK ( 0.03 sec) slater_5.inp 109583.1142 OK ( 0.03 sec) slater_6.inp 3762956.064 OK ( 0.07 sec) slater_7.inp -2.86165513 OK ( 0.33 sec) slater_8.inp -0.1875976021 OK ( 0.03 sec) slater_9.inp -525.7615444 OK ( 0.06 sec) slater_10.inp -2.84105821 OK ( 0.02 sec) Hg.inp -19601.62477 OK ( 0.98 sec) C.inp -37.7998718 OK ( 0.10 sec) C_ADMM.inp -37.7587218 OK ( 0.10 sec) C_tpss.inp -37.80143887 OK ( 0.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-2 (138 of 435) done in 6.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54888002 OK ( 2.71 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17671315 OK ( 2.71 sec) H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59094297 OK ( 2.34 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17438847 OK ( 2.34 sec) H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60931163 OK ( 2.01 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16034092 OK ( 2.01 sec) H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61945143 OK ( 1.72 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24722661 OK ( 1.72 sec) H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54887318 OK ( 1.88 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17671858 OK ( 1.88 sec) H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.6093517 OK ( 2.40 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16030603 OK ( 2.40 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61945108 OK ( 4.31 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24727889 OK ( 4.31 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81264169 OK ( 4.59 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.1932534 OK ( 4.59 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84516609 OK ( 2.52 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16080021 OK ( 2.52 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84514609 OK ( 1.89 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.1608769 OK ( 1.89 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50962235 OK ( 1.47 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 1.47 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.669702 OK ( 1.12 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 1.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-gapw (139 of 435) done in 57.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.09 sec) H2OandI-dangchang.inp -2.649722647 OK ( 3.69 sec) deca_cg.inp -0.7108721183 OK ( 0.10 sec) deca_sc.inp -0.2527794713 OK ( 0.13 sec) ethanol_cg.inp -0.09237742877 OK ( 0.04 sec) ethanol_sc.inp -0.09237742877 OK ( 0.05 sec) nacl_cg.inp -160.3038542 OK ( 0.40 sec) nacl_sc.inp -160.3038542 OK ( 0.68 sec) quartz_cg.inp 11.09181946 OK ( 6.30 sec) quartz_sc.inp 11.09181946 OK ( 6.88 sec) flibe.inp -1.175120404 OK ( 0.10 sec) fli_small1.inp 1.310083444 OK ( 0.03 sec) fli_small2.inp -0.280532103 OK ( 0.03 sec) fli_small3.inp -0.2042610216 OK ( 0.03 sec) KCl.inp -24.17934865 OK ( 0.72 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.05 sec) H2O-dimer-ref.inp - OK ( 0.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-pol (140 of 435) done in 19.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 4.43 sec) helium-pbe-4A.inp -5.080595414 OK ( 4.81 sec) helium-pbe-5A.inp -5.082976664 OK ( 2.79 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 4.93 sec) furane-pbe-4A.inp -80.83277823 OK ( 13.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pod (141 of 435) done in 30.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-5 si8_pmix.inp -31.06537866 OK ( 2.55 sec) si8_kerker.inp -31.06508598 OK ( 4.13 sec) si8_pulay.inp -31.06537121 OK ( 1.04 sec) si8_broy.inp -31.06537114 OK ( 1.11 sec) si8_pulay_md.inp -31.06829331 OK ( 2.40 sec) si8_pulay_skip.inp -31.06537122 OK ( 1.40 sec) si8_pulay_reduce.inp -31.06537121 OK ( 1.03 sec) si8_pulay_restore.inp -31.06537121 OK ( 1.01 sec) si8_pulay_inverse.inp -31.06537121 OK ( 1.03 sec) si8_pulay_inv_dbcsr.inp -31.06537121 OK ( 1.04 sec) si8_pulay_off.inp -31.06537121 OK ( 1.02 sec) si8_pmix_nosmear_mocubes.inp -31.06537866 OK ( 2.50 sec) si8_pulay_mocubes.inp -31.06537121 OK ( 1.04 sec) si7c_kerker_test4.inp -32.89224024 OK ( 0.82 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 0.83 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 1.11 sec) si7c_broy_gapw.inp -32.75458171 OK ( 1.23 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 1.51 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.34 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 1.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-5 (142 of 435) done in 28.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.21 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.17 sec) w512_pint_nose.inp 9.578071153 OK ( 1.66 sec) w512_pint_gle.inp -3.5646497 OK ( 1.70 sec) w512_pint_pile.inp 3.107998057 OK ( 2.18 sec) w512_pint_piglet.inp 218.9911465 OK ( 4.24 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.53 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 2.82 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 3.37 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.19 sec) he32_density.inp -2.141557593e-05 OK ( 1.40 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.11 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.09 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.17 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.20 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Pimd/regtest-2 (143 of 435) done in 22.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 3.35 sec) O2_dyn_mme.inp 0.047750249 OK ( 5.14 sec) CH_dyn_screen.inp -5.700357833 OK ( 4.58 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 4.49 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 3.93 sec) H2O_MD_mme.inp -17.05680758 OK ( 6.17 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 4.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-grad-2 (144 of 435) done in 31.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344485 OK ( 2.50 sec) H2O-hfx-identity.inp -76.00818469 OK ( 1.51 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 4.48 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 4.45 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 0.57 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 0.79 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 2.28 sec) CH3-ADMM.inp -7.400248402 OK ( 4.15 sec) CH3-hfx-converged.inp -7.213172101 OK ( 7.25 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 8.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-ri (145 of 435) done in 36.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 26.68 sec) tyrosine_NVT.inp -481.7160599 OK ( 5.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/SE/regtest-force-mixing (146 of 435) done in 32.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 0.34 sec) CO_xastpxfh.inp -92.34078808 OK ( 0.68 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 0.94 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 1.12 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 0.76 sec) H2O_gpw.inp -17.10774258 OK ( 1.44 sec) Ne-BP.inp -128.0434604 OK ( 0.62 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 1.44 sec) H2O_Onopaw.inp -17.10774258 OK ( 1.38 sec) H2O_allnopaw.inp -16.14000417 OK ( 3.10 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 0.16 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 0.65 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 0.71 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.72 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 1.24 sec) Fe.inp -1169.322616 OK ( 0.25 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 0.83 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 0.93 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 2.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-4 (147 of 435) done in 19.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 4.76 sec) h2o_f19.inp -16.67209151 OK ( 4.18 sec) h2o_f20.inp -16.67215318 OK ( 4.13 sec) h2o_f21.inp -17.01262005 OK ( 6.01 sec) h2o_f22.inp -17.13162782 OK ( 7.71 sec) h2o_f23.inp -17.19069235 OK ( 6.06 sec) h2o_f24.inp -17.19751729 OK ( 8.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force-3 (148 of 435) done in 40.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634215 OK ( 5.84 sec) CH3-PBE0.inp -7.400420565 OK ( 4.16 sec) CH3-PBE0_TC.inp -7.382765001 OK ( 4.56 sec) CH4-HSE06.inp -8.078144622 OK ( 3.44 sec) CH4-HSE06_2.inp -8.078144622 OK ( 3.53 sec) CH4-HSE06_TC_2.inp -8.078144622 OK ( 5.17 sec) CH4-rsLDA.inp -8.481375108 OK ( 4.46 sec) CH4-PBE0.inp -8.079211085 OK ( 2.82 sec) CH4-PBE0_TC.inp -8.065569581 OK ( 4.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-wfn-fitting (149 of 435) done in 38.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 0.88 sec) dftd3_t5.inp -0.0001209522682 OK ( 0.73 sec) dftd3_t6.inp -84.2986351 OK ( 0.91 sec) dftd3_t7.inp -84.2986245 OK ( 0.85 sec) dftd3_t8.inp -0.00115782786 OK ( 2.21 sec) dftd3_t9.inp -0.001157726418 OK ( 0.83 sec) dftd3_t10.inp -0.001172963258 OK ( 0.83 sec) dftd3_actinides.inp -0.002630349439 OK ( 1.01 sec) dftd3_t11.inp -84.29864001 OK ( 0.89 sec) dftd3_t12.inp -0.001172963258 OK ( 0.81 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.29 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.31 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.34 sec) dftd3_t16.inp -242.3607727 OK ( 0.83 sec) argon-vdW-DF1.inp -85.04054535 OK ( 0.46 sec) argon-vdW-DF2.inp -85.20254545 OK ( 0.42 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 0.42 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 0.44 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 0.76 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 0.77 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 0.41 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 2.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-2 (150 of 435) done in 17.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 11.94 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 8.88 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 4.74 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 6.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-2-1 (151 of 435) done in 31.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 2.24 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 2.08 sec) RI_RPA_CH3.inp -7.415612316 OK ( 2.63 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 2.05 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 1.23 sec) RI_RPA_H2O_minimax.inp -17.14569112 OK ( 2.22 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 2.36 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 3.72 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 1.39 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 2.08 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 1.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa (152 of 435) done in 23.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-5 2H2O_equivar_ML.inp -34.47074014 OK ( 3.15 sec) 2H2O_equivar_ML_checkforces.inp - OK ( 5.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-5 (153 of 435) done in 9.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-1-libxc argon-rvv10-gapw-accurate.inp:E_total -84.67568028 OK ( 2.95 sec) argon-rvv10-gapw-accurate.inp:M031 19224.42345 OK ( 2.95 sec) argon-vdW-DF-optB88-gapw-accurate.inp:E_total -84.82360407 OK ( 2.12 sec) argon-vdW-DF-optB88-gapw-accurate.inp:M031 18130.03714 OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-1-libxc (154 of 435) done in 10.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.01 sec) N2_t02.inp -19.83386918 OK ( 2.53 sec) N2_t03.inp -19.8444975 OK ( 1.98 sec) N2_t04.inp -19.82880679 OK ( 3.61 sec) N2_t05.inp -19.83505269 OK ( 4.48 sec) N2_t06.inp -19.82621027 OK ( 4.09 sec) N2_t07.inp -19.82950951 OK ( 3.19 sec) N2_t08.inp -19.82952305 OK ( 3.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdft-hfx (155 of 435) done in 25.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 3.94 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 3.69 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 2.97 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.26 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 0.91 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.26 sec) H2_GP_pot_checkforces.inp - OK ( 1.86 sec) H2_GP_overlap_checkforces.inp - OK ( 3.51 sec) H2_GP_r12_checkforces.inp - OK ( 1.89 sec) H2_LAZY_checkforces.inp - OK ( 1.81 sec) H2_NN_r12_checkforces.inp - OK ( 2.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-4 (156 of 435) done in 23.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.09 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.15 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.11 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.24 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.10 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.15 sec) al2o3.inp -281.4952845 OK ( 0.82 sec) al2o3-res.inp -281.5175187 OK ( 1.40 sec) nh3_4x6.inp -0.6090690347 OK ( 0.19 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.20 sec) nh3_dist.inp -0.6090687766 OK ( 0.21 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.23 sec) cu_eam_0.inp 0.165412608 OK ( 0.12 sec) cu_eam_1.inp -4.097149918 OK ( 0.14 sec) cu_eam_2.inp -4.096778366 OK ( 0.14 sec) cu_eam_3.inp -0.08911861109 OK ( 0.30 sec) NaCl.inp -75.42718738 OK ( 0.31 sec) NaCl-H2O.inp -8.480018753 OK ( 0.18 sec) water_2_TS.inp -0.000702308 OK ( 1.37 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.35 sec) argon.inp -0.0001787063 OK ( 0.06 sec) 2d_pot.inp -0.3565460964 OK ( 0.08 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.25 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.22 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.06 sec) agpt.inp -2.920773279 OK ( 0.35 sec) flibe_nopol.inp 0.01126002809 OK ( 0.08 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.03 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.04 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.03 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-3 (157 of 435) done in 11.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/MC/regtest MC_QS.inp -51.34794469 OK ( 0.62 sec) MC_QS_restart.inp -51.34909 OK ( 0.72 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.13 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.05 sec) GEMC_swap_box1.inp 0.558722 OK ( 1.81 sec) canonical.inp 0.55333815 OK ( 0.11 sec) canonical_bias.inp 0.38566238 OK ( 0.34 sec) virial.inp -723.498 OK ( 0.74 sec) hmc.inp -2.49775342 OK ( 7.26 sec) MC_QS_cluster.inp -123.5071437 OK ( 11.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/MC/regtest (158 of 435) done in 25.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-3 H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54926306 OK ( 4.00 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17658618 OK ( 4.00 sec) H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59111171 OK ( 2.28 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17431296 OK ( 2.28 sec) H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60953666 OK ( 2.12 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK ( 2.12 sec) H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61972559 OK ( 1.61 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24726797 OK ( 1.61 sec) H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54915157 OK ( 1.44 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17658429 OK ( 1.44 sec) H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.60953666 OK ( 2.02 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK ( 2.02 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61975264 OK ( 4.24 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24730715 OK ( 4.24 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81284449 OK ( 4.75 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.19329867 OK ( 4.75 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84535543 OK ( 2.90 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16086813 OK ( 2.90 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84536571 OK ( 1.96 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.16091761 OK ( 1.96 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50993828 OK ( 1.64 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 1.64 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.6696984 OK ( 1.18 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK ( 1.18 sec) CH3-PBE-uks-xastdp-gapw-accurate.inp 265.389563 OK ( 4.74 sec) h2-rtbse-gapw-accurate.inp:M115 1.4890453e-06 OK ( 4.69 sec) h2-rtbse-gapw-accurate.inp:M116 - OK ( 4.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-3 (159 of 435) done in 74.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 1.15 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 1.60 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 1.12 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 1.12 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 4.65 sec) evGW_OH_PBE.inp -16.41492052 OK ( 1.83 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 0.94 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 3.70 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 0.88 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 1.68 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 0.86 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 1.02 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 1.02 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 0.65 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 0.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw (160 of 435) done in 22.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-1-spg c_cell_opt_kpsym_guard.inp 1 OK ( 3.35 sec) c_debug_kpsym_default.inp 4 OK ( 0.77 sec) c_debug_kpsym_full.inp 3 OK ( 0.78 sec) c_geo_opt_kpsym_spglib.inp 1 OK ( 2.37 sec) c_spglib_backend_gamma_real_wfn.inp:E_total -45.1038466 OK ( 1.60 sec) c_spglib_backend_gamma_real_wfn.inp:N_special_kpoints 1 OK ( 1.60 sec) h_spglib_sym_red.inp -4.349166469 OK ( 0.86 sec) h_spglib_sym_red_restart.inp -4.349166473 OK ( 0.20 sec) h_hex_c3_sym_red.inp:E_total -9.176918562 OK ( 3.79 sec) h_hex_c3_sym_red.inp:N_special_kpoints 9 OK ( 3.79 sec) h_hex_c3_gamma_spglib.inp:E_total -9.298408817 OK ( 2.30 sec) h_hex_c3_gamma_spglib.inp:N_special_kpoints 20 OK ( 2.30 sec) h_hex_c3_gamma_macdonald_spglib.inp:E_total -9.298661674 OK ( 2.86 sec) h_hex_c3_gamma_macdonald_spglib.inp:N_special_kpoints 32 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-1-spg (161 of 435) done in 29.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-4 h2o_dip40.inp - OK ( 6.56 sec) h2o_dip41.inp - OK ( 2.32 sec) h2o_dip42.inp - OK ( 2.61 sec) ch2o_dip45.inp - OK ( 2.13 sec) ch2o_dip46.inp - OK ( 6.61 sec) ch2o_dip47.inp - OK ( 6.01 sec) ch2o_dip48.inp - OK ( 6.73 sec) h2o_xc_dip40.inp - OK ( 5.92 sec) h2o_xc_dip41.inp - OK ( 2.57 sec) h2o_xc_dip42.inp - OK ( 2.65 sec) ch2o_xc_dip45.inp - OK ( 3.61 sec) ch2o_xc_dip46.inp - OK ( 6.01 sec) ch2o_xc_dip47.inp - OK ( 5.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-4 (162 of 435) done in 59.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gauxc 1H2_ONEDFT_PBE_REFERENCE.inp -1.163125608 OK ( 0.47 sec) 1H2_GAUXC_PBE.inp -1.163121772 OK ( 0.39 sec) 1H2_ONEDFT_PBE.inp -1.1631219 OK ( 5.53 sec) H2_SKALA_ENERGY.inp -0.9793660707 OK ( 2.32 sec) H2_SKALA_ENERGY_CHUNKED.inp -0.9793660707 OK ( 2.16 sec) H2_NATIVE_SKALA_GPW.inp -0.9767325677 OK ( 7.92 sec) H2_NATIVE_SKALA_GPW_FORCE.inp 0.000303113612 OK ( 2.20 sec) H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp 1.73e-05 OK ( 5.08 sec) H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp 5.05e-06 OK ( 5.22 sec) H2O_NATIVE_GPW_PBE_REFERENCE.inp -17.20087371 OK ( 0.46 sec) H2O_NATIVE_SKALA_GPW.inp:E_total -17.06748159 OK ( 8.89 sec) H2O_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 8.000087041 OK ( 8.89 sec) H2O_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK ( 8.89 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:E_total -17.06748158 OK ( 8.92 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 8.000087041 OK ( 8.92 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment - OK ( 8.92 sec) OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp -16.52453664 OK ( 0.50 sec) OH_NATIVE_SKALA_GPW_UKS.inp:E_total -16.40820054 OK ( 7.53 sec) OH_NATIVE_SKALA_GPW_UKS.inp:SKALA_GPW_feature_electrons 7.000087026 OK ( 7.53 sec) OH_NATIVE_SKALA_GPW_UKS.inp:SKALA_GPW_feature_spin_moment 1.000012432 OK ( 7.53 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:E_total -16.40820054 OK ( 8.39 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 7.000087026 OK ( 8.39 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment 1.000012432 OK ( 8.39 sec) AR4_NATIVE_GPW_PBE_REFERENCE.inp -84.25426295 OK ( 0.22 sec) AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp -84.25426295 OK ( 0.21 sec) NE4_NATIVE_GPW_PBE_REFERENCE.inp -139.3613237 OK ( 0.21 sec) NE4_NATIVE_SKALA_GPW.inp:E_total -139.3502411 OK ( 4.13 sec) NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 31.99730835 OK ( 4.13 sec) NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK ( 4.13 sec) NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_weight_sum 574.8501331 OK ( 4.13 sec) AR4_NATIVE_SKALA_GPW.inp:E_total -84.34478096 OK ( 5.99 sec) AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 31.99999996 OK ( 5.99 sec) AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK ( 5.99 sec) AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK ( 5.99 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:E_total -84.34477437 OK ( 5.79 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 31.99999996 OK ( 5.79 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment - OK ( 5.79 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK ( 5.79 sec) AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:E_total -84.34478096 OK ( 1.68 sec) AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_electrons 31.99999996 OK ( 1.68 sec) AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_spin_moment - OK ( 1.68 sec) AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK ( 1.68 sec) AR4_NATIVE_SKALA_GPW_WRAPPED.inp:E_total -84.34477964 OK ( 5.63 sec) AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_electrons 31.99999996 OK ( 5.63 sec) AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_spin_moment - OK ( 5.63 sec) AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK ( 5.63 sec) H2O_NATIVE_SKALA_GPW_WRAPPED.inp:E_total -17.05194599 OK ( 9.31 sec) H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_electrons 7.999912803 OK ( 9.31 sec) H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_spin_moment - OK ( 9.31 sec) H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1457.64027 OK ( 9.31 sec) H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp -17.19012806 OK ( 0.44 sec) OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp -16.51925838 OK ( 0.80 sec) OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:E_total -16.3976717 OK ( 8.27 sec) OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_electrons 7.000000092 OK ( 8.27 sec) OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_spin_moment 1.000000013 OK ( 8.27 sec) OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1457.64027 OK ( 8.27 sec) H2_GAPW_SKALA_ENERGY.inp -0.9746378324 OK ( 2.00 sec) H2_SKALA_CDFT.inp 0.2165576566 OK ( 4.08 sec) H2_GAPW_SKALA_CDFT.inp 0.2174177544 OK ( 4.18 sec) H2_SKALA_CDFT_CI.inp -1.390203335 OK ( 6.51 sec) H2_PBE_CDFT_REFERENCE.inp:E_total -1.157232743 OK ( 1.42 sec) H2_PBE_CDFT_REFERENCE.inp:M071 0.197625731 OK ( 1.42 sec) H2_ONEDFT_PBE_CDFT.inp:E_total -1.157229554 OK ( 2.16 sec) H2_ONEDFT_PBE_CDFT.inp:M071 0.1976240706 OK ( 2.16 sec) H2_PBE_CDFT_CI_REFERENCE.inp:M073 345.3643291 OK ( 2.33 sec) H2_PBE_CDFT_CI_REFERENCE.inp:M077 -1.162951818 OK ( 2.33 sec) H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp:M073 345.3254374 OK ( 2.59 sec) H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp:M077 -1.16294823 OK ( 2.59 sec) OH_ONEDFT_PBE_UKS.inp -16.54158409 OK ( 5.13 sec) H2_ONEDFT_PBE_FORCE_DEBUG.inp - OK ( 1.68 sec) H2_GAPW_SKALA_GTH_ENERGY.inp -0.9707327541 OK ( 1.54 sec) NH3_ONEDFT_PBE_REFERENCE.inp -11.72243281 OK ( 2.28 sec) NH3_ONEDFT_PBE.inp -11.72255857 OK ( 2.52 sec) NH3_ONEDFT_PBE_FORCE_DEBUG.inp 4.25e-06 OK ( 5.39 sec) HCl_GAPW_SKALA_ECP_ENERGY.inp -15.46458151 OK ( 1.78 sec) CH4_DIMER_GAUXC_PBE_D3.inp -0.003551237838 OK ( 0.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gauxc (163 of 435) done in 352.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-2 HF-nlcc.inp - OK ( 1.79 sec) HF-admm-nlcc.inp - OK ( 5.49 sec) h2o_p1.inp 16.14046237 OK ( 3.45 sec) h2o_p2.inp 19.29156379 OK ( 2.33 sec) h2o_p3.inp 0.7349600772 OK ( 4.01 sec) h2o_p4.inp 0.7133228481 OK ( 3.75 sec) h2o_p5.inp 21.01133768 OK ( 4.57 sec) HF-ec1.inp - OK ( 1.99 sec) HF-ec2.inp - OK ( 2.29 sec) HF-ec3.inp - OK ( 1.44 sec) HF-ec4.inp - OK ( 3.68 sec) HF-ec5.inp - OK ( 3.35 sec) HF-ec6.inp - OK ( 4.35 sec) HF-ec7.inp - OK ( 2.44 sec) HF-uf1.inp - OK ( 3.28 sec) h2o-admm-gapw-stress-debug-1.inp - OK ( 5.65 sec) h2o-admm-gapw-pbe-stress-debug-1.inp - OK ( 5.85 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M011 -21.2323404 OK ( 3.48 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M031 -230286.0559 OK ( 3.48 sec) O2-admmq-gapw-open-shell-accurate-stress.inp 2632.297386 OK ( 4.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-2 (164 of 435) done in 71.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-1-spglib c_gapw_kpsym.inp:E_total -302.0626071 OK ( 2.54 sec) c_gapw_kpsym.inp:N_special_kpoints 1 OK ( 2.54 sec) c_gapw_spglib_method.inp:E_total -302.0626071 OK ( 2.50 sec) c_gapw_spglib_method.inp:N_special_kpoints 1 OK ( 2.50 sec) c_gapw_spglib_backend.inp:E_total -302.0626071 OK ( 2.46 sec) c_gapw_spglib_backend.inp:N_special_kpoints 1 OK ( 2.46 sec) c_gapwxc_kpsym.inp:E_total -45.66746892 OK ( 2.18 sec) c_gapwxc_kpsym.inp:N_special_kpoints 1 OK ( 2.18 sec) c_gapwxc_spglib_backend.inp:E_total -45.66746892 OK ( 2.17 sec) c_gapwxc_spglib_backend.inp:N_special_kpoints 1 OK ( 2.17 sec) h_fcc_sym_red.inp:E_total -4.350254893 OK ( 0.65 sec) h_fcc_sym_red.inp:N_special_kpoints 1 OK ( 0.65 sec) h_fcc_spglib_method.inp:E_total -4.350254893 OK ( 0.66 sec) h_fcc_spglib_method.inp:N_special_kpoints 1 OK ( 0.66 sec) h_fcc_spglib_backend.inp:E_total -4.350254893 OK ( 0.65 sec) h_fcc_spglib_backend.inp:N_special_kpoints 1 OK ( 0.65 sec) h_fcc_macdonald_spglib_backend.inp:E_total -4.350254893 OK ( 0.65 sec) h_fcc_macdonald_spglib_backend.inp:N_special_kpoints 1 OK ( 0.65 sec) h_fcc_general_spglib_backend.inp:E_total -4.345243884 OK ( 0.98 sec) h_fcc_general_spglib_backend.inp:N_special_kpoints 1 OK ( 0.98 sec) h_fcc_general_wannier90_spglib.inp:E_total -4.345243884 OK ( 1.22 sec) h_fcc_general_wannier90_spglib.inp:N_special_kpoints 1 OK ( 1.22 sec) h_fcc_general_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.22 sec) h_fcc_general_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 1.22 sec) h_fcc_macdonald_wannier90_spglib.inp:E_total -4.345243884 OK ( 1.15 sec) h_fcc_macdonald_wannier90_spglib.inp:N_special_kpoints 1 OK ( 1.15 sec) h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.15 sec) h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 1.15 sec) h_fcc_general_spglib_method_k290_backend.inp:E_total -4.345243884 OK ( 0.96 sec) h_fcc_general_spglib_method_k290_backend.inp:N_special_kpoints 1 OK ( 0.96 sec) h_fcc_general_geo_opt_spglib_backend.inp:E_total -4.345243882 OK ( 2.55 sec) h_fcc_general_geo_opt_spglib_backend.inp:N_special_kpoints 1 OK ( 2.55 sec) h_fcc_spglib_backend_4.inp:E_total -4.314458922 OK ( 0.79 sec) h_fcc_spglib_backend_4.inp:N_special_kpoints 4 OK ( 0.79 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:E_total -4.309643107 OK ( 7.33 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:N_special_kpoints 4 OK ( 7.33 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_SCF_MO_REUSE - OK ( 7.33 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 7.33 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 7.33 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 7.33 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_REUSE_VALIDATION - OK ( 7.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-1-spglib (165 of 435) done in 100.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.33 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.36 sec) water_3_dist.inp -0.000146090953 OK ( 0.34 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.13 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.33 sec) ethene.inp 0.003001931812 OK ( 0.15 sec) butane.inp 0.04659131174 OK ( 0.51 sec) deca_ala.inp -1.036150905 OK ( 0.15 sec) deca_ala2.inp -1.036144564 OK ( 0.17 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.30 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.17 sec) deca_ala3.inp -1.036150905 OK ( 0.12 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.13 sec) deca_ala4.inp -1.041881139 OK ( 0.14 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.13 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.12 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.08 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.08 sec) deca_ala5.inp -0.9626500418 OK ( 0.14 sec) h2po4.inp -7.93833783 OK ( 0.80 sec) multi_psf.inp -3.795124601 OK ( 1.64 sec) multi_frag.inp -4.17322869 OK ( 1.95 sec) multi_frag_check.inp -4.17322869 OK ( 1.10 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.09 sec) water_intern.inp 0.003267090217 OK ( 0.06 sec) argon_msst.inp 400.6214697 OK ( 0.09 sec) argon_msst_damped.inp 393.9878894 OK ( 0.08 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-2 (166 of 435) done in 9.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.23 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 0.86 sec) H2O-NMR-2.inp 60.5387 OK ( 1.14 sec) H2O-NMR-3.inp 60.4205 OK ( 0.92 sec) H2O-NMR-4.inp 75.1661 OK ( 0.73 sec) H2O-NMR-5.inp 60.5387 OK ( 1.16 sec) H2O-NMR-6.inp 60.5387 OK ( 1.17 sec) H2O-NMR-7.inp 60.5916 OK ( 1.00 sec) H2O-NMR-8.inp 60.5387 OK ( 1.14 sec) H2O-NMR-9.inp 60.4205 OK ( 1.05 sec) H2O-NMR-10.inp 60.5916 OK ( 1.04 sec) H2O-NMR-11.inp 60.5387 OK ( 1.18 sec) H2O-NMR-12.inp 60.6583 OK ( 1.04 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.05 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 4.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-1 (167 of 435) done in 18.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.45 sec) h2o-gapw-1.inp 458.213 OK ( 1.05 sec) ch4-gapw-1.inp 332.896 OK ( 1.03 sec) o2-gapw-uks-1.inp 754.575 OK ( 2.96 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 0.37 sec) c2h2_list-1.inp 287.95 OK ( 1.36 sec) no_list-1.inp 539.191 OK ( 2.46 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 1.82 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 2.82 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.28 sec) w2_3-selected-states-2.inp 1698.09 OK ( 0.68 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.05 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 3.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-4 (168 of 435) done in 20.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004976 OK ( 4.05 sec) H2O_grad_sd.inp -16.99004943 OK ( 3.79 sec) H2O_grad_pr.inp -16.99004924 OK ( 3.73 sec) H2O_grad_richardson.inp -16.99005086 OK ( 3.92 sec) H2O_grad_cg_enforce.inp -16.99004976 OK ( 3.99 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 4.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-grad-solvers (169 of 435) done in 23.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 1.70 sec) c_2.inp -45.68042106 OK ( 4.60 sec) c_3.inp -45.66762356 OK ( 2.30 sec) c_4.inp -45.66762356 OK ( 2.27 sec) c_5.inp -46.02680479 OK ( 1.21 sec) c_6.inp -46.02680479 OK ( 1.21 sec) c_gapw.inp -302.0626071 OK ( 2.67 sec) c_gapwxc.inp -45.66746891 OK ( 2.61 sec) cn_1.inp -49.26750299 OK ( 5.28 sec) c_dos.inp -45.65703654 OK ( 2.65 sec) h_sym_red.inp -4.349166469 OK ( 0.81 sec) h_sym_red_restart.inp -4.349166473 OK ( 0.20 sec) h_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 2.20 sec) h_noncanonical_kpsym.inp:N_special_kpoints 4 OK ( 2.20 sec) h_auto_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 2.22 sec) h_auto_noncanonical_kpsym.inp:N_special_kpoints 4 OK ( 2.22 sec) h_canonical_kpsym.inp:E_total -4.349166469 OK ( 0.81 sec) h_canonical_kpsym.inp:N_special_kpoints 2 OK ( 0.81 sec) h_canonical_cart_kpsym.inp:E_total -4.349166469 OK ( 0.79 sec) h_canonical_cart_kpsym.inp:N_special_kpoints 2 OK ( 0.79 sec) h_inv_red.inp -4.349166469 OK ( 0.83 sec) h_ortho_sym_red.inp -2.735922383 OK ( 0.64 sec) h_mono_sym_red.inp -3.151397113 OK ( 0.62 sec) h_hex_c3_gamma_k290.inp:E_total -9.298408817 OK ( 2.15 sec) h_hex_c3_gamma_k290.inp:N_special_kpoints 20 OK ( 2.15 sec) h_fcc_wannier90_scf_mp.inp:E_total -4.345243884 OK ( 1.12 sec) h_fcc_wannier90_scf_mp.inp:N_special_kpoints 1 OK ( 1.12 sec) h_fcc_wannier90_scf_mp.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.12 sec) h_fcc_wannier90_scf_mp.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 1.12 sec) h_fcc_wannier90_scf_mp_bloch.inp:E_total -4.345243884 OK ( 1.13 sec) h_fcc_wannier90_scf_mp_bloch.inp:N_special_kpoints 1 OK ( 1.13 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.13 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 1.13 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 1.13 sec) h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 1.13 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:E_total -4.309643107 OK ( 7.45 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:N_special_kpoints 4 OK ( 7.45 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_SCF_MO_REUSE - OK ( 7.45 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 7.45 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 7.45 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 7.45 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_REUSE_VALIDATION - OK ( 7.45 sec) h_fcc_wannier90_scf_inv.inp -4.345243884 OK ( 1.23 sec) h_fcc_wannier90_scf_full.inp -4.345243884 OK ( 1.36 sec) h_fcc_general_wannier90_scf_full.inp -4.345243884 OK ( 1.32 sec) h_fcc_general_wannier90_k290.inp:E_total -4.345243884 OK ( 1.15 sec) h_fcc_general_wannier90_k290.inp:N_special_kpoints 1 OK ( 1.15 sec) h_fcc_general_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.15 sec) h_fcc_general_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 1.15 sec) h_fcc_macdonald_wannier90_k290.inp:E_total -4.345243884 OK ( 1.20 sec) h_fcc_macdonald_wannier90_k290.inp:N_special_kpoints 1 OK ( 1.20 sec) h_fcc_macdonald_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK ( 1.20 sec) h_fcc_macdonald_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK ( 1.20 sec) he_sc_wannier90_scf_sym.inp:E_total -2.951457067 OK ( 0.44 sec) he_sc_wannier90_scf_sym.inp:N_special_kpoints 1 OK ( 0.44 sec) he_sc_wannier90_scf_sym.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.44 sec) he_sc_wannier90_scf_bloch.inp:E_total -2.951457067 OK ( 0.50 sec) he_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK ( 0.50 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.50 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 0.50 sec) he_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 0.50 sec) he_sc_wannier90_scf_validate.inp:E_total -2.951457067 OK ( 0.66 sec) he_sc_wannier90_scf_validate.inp:N_special_kpoints 1 OK ( 0.66 sec) he_sc_wannier90_scf_validate.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.66 sec) he_sc_wannier90_scf_validate.inp:WANNIER90_REUSE_VALIDATION - OK ( 0.66 sec) he2_sc_wannier90_scf_sym_2band.inp:E_total -5.784783251 OK ( 0.64 sec) he2_sc_wannier90_scf_sym_2band.inp:N_special_kpoints 1 OK ( 0.64 sec) he2_sc_wannier90_scf_sym_2band.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.64 sec) he2_sc_wannier90_scf_bloch.inp:E_total -5.784783251 OK ( 0.63 sec) he2_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK ( 0.63 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK ( 0.63 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK ( 0.63 sec) he2_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK ( 0.63 sec) h_tetra_c4_sym_red.inp -3.951135019 OK ( 0.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-1 (170 of 435) done in 134.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010478 OK ( 2.09 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010476 OK ( 1.59 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119160003 OK ( 1.34 sec) Cubic_RPA_CH3.inp -7.414900977 OK ( 2.22 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010478 OK ( 1.39 sec) RPA_kpoints_H2O.inp -17.38388287 OK ( 1.36 sec) RPA_kpoints_H2O_kpsym.inp:M011 -17.38388287 OK ( 1.34 sec) RPA_kpoints_H2O_kpsym.inp:N_special_kpoints 2 OK ( 1.34 sec) RPA_kpoints_H2O_batched.inp -17.38388287 OK ( 3.34 sec) Cubic_RPA_H2O_admm.inp -17.14706573 OK ( 2.68 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775708 OK ( 2.33 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986495 OK ( 1.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-cubic-scaling (171 of 435) done in 22.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-1 Ar-1.inp -21.04944199 OK ( 0.38 sec) Ar-2.inp -21.04944239 OK ( 0.41 sec) Ar-3.inp -21.1384818 OK ( 0.72 sec) Ar-4.inp -21.1384822 OK ( 0.81 sec) Ar-kpoints-gapw-accurate.inp -1055.791694 OK ( 0.40 sec) C-kpoints-gapw_xc-accurate.inp -45.65715488 OK ( 4.49 sec) HF-1.inp -100.350971 OK ( 2.80 sec) HF-2.inp -100.1363374 OK ( 3.22 sec) HF-3.inp -100.3509806 OK ( 2.55 sec) HF-4.inp -100.2328561 OK ( 1.35 sec) HF-5.inp -100.1323241 OK ( 1.96 sec) HF-d1.inp - OK ( 1.78 sec) HF-d2.inp - OK ( 2.76 sec) HF-d3.inp - OK ( 1.50 sec) HF-d4.inp - OK ( 3.56 sec) HF-d5.inp - OK ( 4.91 sec) HF-d6.inp - OK ( 4.36 sec) F2.inp - OK ( 1.65 sec) h2o.inp -17.26044916 OK ( 1.01 sec) h2o_fine_xc.inp -17.26044827 OK ( 2.08 sec) h2o-fine-1.inp -17.2604483 OK ( 4.91 sec) h2o-fine-local-energy-1.inp -17.2604483 OK ( 4.71 sec) h2o-fine-nlcc-1.inp -18.07338832 OK ( 5.84 sec) h2o-fine-tpss-1.inp -17.26735923 OK ( 5.69 sec) h2o-fine-tpss-force-1.inp - OK ( 6.59 sec) h2o-fine-tpss-stress-1.inp -17.26735923 OK ( 5.45 sec) h2o-fine-tpss-stress-debug-1.inp - OK ( 5.59 sec) h2o-gapw-pbe-full-stress-debug-1.inp - OK ( 5.19 sec) h2o-fine-tpss-full-stress-1.inp:M011 -17.2306626 OK ( 1.67 sec) h2o-fine-tpss-full-stress-1.inp:M031 -8830.778358 OK ( 1.67 sec) h2o-gapw_xc-force-1.inp - OK ( 2.61 sec) h2o-gapw_xc-stress-debug-1.inp - OK ( 5.44 sec) h2o-gapw_xc-full-stress-1.inp:M011 -17.25633379 OK ( 1.44 sec) h2o-gapw_xc-full-stress-1.inp:M031 3918.98639 OK ( 1.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-1 (172 of 435) done in 100.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.22 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.19 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.16 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.09 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.19 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.16 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.14 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.26 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.11 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.18 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.14 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.17 sec) water_IPBV.inp -7.744266187 OK ( 0.89 sec) water_IPBV_flex.inp -6.428099995 OK ( 0.87 sec) sod.inp 11.94215043 OK ( 0.14 sec) sod2.inp 11.94215043 OK ( 0.14 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 0.52 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 0.45 sec) nacl_wat.inp -9.110296224 OK ( 1.42 sec) H2O-ST_debug.inp 1.97803e-06 OK ( 1.45 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.26 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.22 sec) H2O_cs_intra_debug.inp:M054 3.70695683e-18 OK ( 1.43 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 1.43 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-2 (173 of 435) done in 11.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 5.37 sec) Ar_mixed_planar.inp -21.07446762 OK ( 4.50 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 0.81 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.41 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 8.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-1-3 (174 of 435) done in 24.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-2 h2o_lri.inp 22.21655959 OK ( 5.44 sec) h2o_pade_fd.inp 16.83333632 OK ( 5.76 sec) h2o_hfx.inp 10.69901972 OK ( 3.41 sec) h2o_hfx_admm.inp 15.32510905 OK ( 5.97 sec) h2o_admm_gapw.inp 10.85719649 OK ( 4.35 sec) h2o_admm_x.inp 10.87904453 OK ( 3.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-2 (175 of 435) done in 28.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 1.66 sec) h2o-2.inp -75.93978939 OK ( 1.49 sec) h2o-3.inp -75.94409355 OK ( 5.81 sec) h2o-4.inp -75.95928404 OK ( 6.09 sec) h2o-5.inp -75.51398967 OK ( 5.61 sec) Hg_rel.inp -19596.66536 OK ( 8.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rel (176 of 435) done in 29.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 2.00 sec) h2_gpw_nostore.inp:M092 4.08481738 OK ( 2.00 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 1.41 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 1.41 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 1.38 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 1.38 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 1.66 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK ( 1.66 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 1.47 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 1.47 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 1.50 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 1.50 sec) h2_gpw_ht_roks.inp:E_total -0.5476191056 OK ( 1.83 sec) h2_gpw_ht_roks.inp:M092 4.386293 OK ( 1.83 sec) h2_gpw_ht_roks.inp:FCIDUMP_MS2 1 OK ( 1.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-2 (177 of 435) done in 24.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-2 H2O-field-gopt.inp -5.769708189 OK ( 1.11 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.33 sec) H2O-field.inp - OK ( 1.43 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.32 sec) HF-field.inp -5.701622778 OK ( 0.64 sec) HF-field-gopt.inp -5.655930977 OK ( 1.39 sec) HF-field-debug.inp - OK ( 3.58 sec) HF-dfilter-debug.inp - OK ( 1.97 sec) HF-dfield-gopt.inp -5.660658889 OK ( 0.71 sec) HF-dfield.inp -5.660522424 OK ( 0.34 sec) HF-dfield-debug.inp - OK ( 1.80 sec) HF-loc-field.inp -5.652863033 OK ( 0.13 sec) HF-loc-field-gopt.inp -5.657599614 OK ( 0.52 sec) HF-loc-field-debug.inp - OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-2 (178 of 435) done in 16.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 4.01 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 2.01 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 3.17 sec) LiH_gpw_none.inp -6.189964615 OK ( 2.15 sec) diamond_admmp.inp -9.597066989 OK ( 4.23 sec) diamond_admmq.inp -10.06148326 OK ( 3.99 sec) diamond_admms.inp -79.26273916 OK ( 4.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri-admm (179 of 435) done in 23.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474359 OK ( 5.22 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 7.66 sec) Ne-hfx-pbc-metric-rho.inp -636.7201344 OK ( 3.38 sec) Ne-hfx-pbc-metric-mo.inp -635.5117521 OK ( 5.44 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 3.29 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 7.90 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 2.24 sec) He_debug.inp - OK ( 1.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-ri-2 (180 of 435) done in 36.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 2.85 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 2.65 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 2.37 sec) O2-HF-uks.inp 524.866496 OK ( 1.27 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 3.04 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 1.02 sec) Ne-pbc-truncated.inp 919.922795 OK ( 1.36 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 3.02 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 3.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw2x (181 of 435) done in 21.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.18 sec) CO_xastphh.inp -100.2517107 OK ( 0.31 sec) CO_xastphh_r.inp -90.51322995 OK ( 0.53 sec) CO_xastpfh.inp -79.09997117 OK ( 0.68 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 5.08 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 1.48 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 1.46 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 1.23 sec) c8_broy_gapw_all.inp -302.9969251 OK ( 1.43 sec) c8_broy_gapw_all_xashh.inp -298.1724738 OK ( 3.42 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.20 sec) CO_xastpflex.inp -104.7756481 OK ( 2.34 sec) CO_xastpflex_c0.3l0.7.inp -96.35049141 OK ( 0.44 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 0.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-1 (182 of 435) done in 20.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 4.61 sec) CH3_block_mp2.inp -7.284101371 OK ( 2.37 sec) H2O_block_lr.inp -16.85061087 OK ( 2.23 sec) H2O_block_rpa.inp -17.14569122 OK ( 3.01 sec) H2O_block_mp2_grad.inp -16.99004937 OK ( 5.16 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 4.17 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 3.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-block (183 of 435) done in 24.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 10.15 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 10.90 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 5.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-2-2 (184 of 435) done in 26.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-nequip water-bulk.inp:M011 -550.6350616 OK ( 5.28 sec) water-bulk.inp:M031 34101.53575 OK ( 5.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-nequip (185 of 435) done in 10.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 2.81 sec) H2O_md_periodic.inp -17.07281953 OK ( 4.49 sec) H2O_dh_admm.inp -17.37416131 OK ( 3.68 sec) H2O_dh_meta.inp -17.09839088 OK ( 3.60 sec) H2O_dh_stress.inp -106026.7569 OK ( 4.13 sec) CH3_md.inp -7.305999531 OK ( 5.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-laplace-mp2-cubic-2 (186 of 435) done in 24.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 4.16 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 3.78 sec) CH3-BP-NONE.inp -7.397722021 OK ( 3.77 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 2.42 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 2.85 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 4.01 sec) H2O-admm-emd.inp -16.8569938 OK ( 3.19 sec) H2O-admm-emd_lsd.inp -16.87549137 OK ( 4.89 sec) H2-admm-rtp.inp -0.7637960793 OK ( 3.13 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 1.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-1 (187 of 435) done in 34.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-5 h2o_f01.inp:TDDFPT_Check_Energy 0.13848605 OK ( 4.69 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038340656 OK ( 4.69 sec) h2o_f01_fine.inp:TDDFPT_Check_Energy 0.13237977 OK ( 8.39 sec) h2o_f01_fine.inp:TDDFPT_Check_Osc_Strength 0.05472253 OK ( 8.39 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0125751 OK ( 1.31 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.5043825 OK ( 1.31 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.1384947 OK ( 2.77 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.038297662 OK ( 2.77 sec) h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14129308 OK ( 3.38 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037171859 OK ( 3.38 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Energy 0.13584924 OK ( 5.94 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Osc_Strength 0.040367983 OK ( 5.94 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 3.35 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK ( 3.35 sec) h2o_t01.inp - OK ( 5.86 sec) h2o_t02.inp - OK ( 7.97 sec) h2o_t03.inp - OK ( 9.21 sec) h2o_t04.inp - OK ( 16.88 sec) h2o_t05.inp - OK ( 2.28 sec) h2o_t06.inp - OK ( 4.16 sec) h2o_t07.inp - OK ( 6.64 sec) h2o_t08.inp - OK ( 5.69 sec) h2o_t09.inp - OK ( 4.09 sec) h2o_t10.inp - OK ( 4.01 sec) h2o_t11.inp - OK ( 5.46 sec) h2o_t12.inp - OK ( 6.32 sec) bnt1.inp - OK ( 2.39 sec) bnt2.inp - OK ( 2.59 sec) bnt3.inp - OK ( 2.31 sec) ft1.inp - OK ( 5.27 sec) ft2.inp - OK ( 5.28 sec) ft3.inp - OK ( 7.05 sec) ft3_fine.inp - OK ( 8.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-acc-5 (188 of 435) done in 171.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 0.72 sec) H2-emd_EM.inp -0.9022400194 OK ( 0.90 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 0.62 sec) H2-rtp_CN.inp -0.9022396834 OK ( 0.60 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 0.58 sec) H2-emd_restart.inp -0.9022400194 OK ( 0.67 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.33 sec) H2-rtp_restart.inp -0.9022396835 OK ( 0.61 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.28 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.34 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.08 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 0.53 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.23 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.17 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.11 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 0.62 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 1.96 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-2 (189 of 435) done in 16.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 2.79 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 2.79 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 2.77 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 2.77 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 5.25 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 5.25 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 2.52 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 2.52 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 2.56 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 2.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lvlshift (190 of 435) done in 31.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.12 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.13 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 2.03 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 1.97 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 1.98 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.09 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.08 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.08 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.08 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.08 sec) he32_only.inp -2.141557593e-05 OK ( 1.37 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.22 sec) water-in-helium.inp 0.001071754682 OK ( 1.31 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.14 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.07 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 0.51 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 0.43 sec) h2o_bcmd.inp 0.01185423499 OK ( 0.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Pimd/regtest-1 (191 of 435) done in 14.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 4.64 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 7.00 sec) almo-md-no-aspc.inp -136.4734843 OK ( 2.49 sec) xalmo-scf-md.inp -136.7055993 OK ( 4.59 sec) almo-md.inp -136.6225825 OK ( 2.60 sec) almo-md-wannier.inp -136.473479 OK ( 2.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-md (192 of 435) done in 23.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.20 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.31 sec) H+.inp 0.016349648 OK ( 0.18 sec) ef.inp 0.0002374429735 OK ( 0.03 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.17 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.05 sec) multipole_charge.inp -15.28764244 OK ( 0.04 sec) multipole_charge_check.inp -15.28764165 OK ( 0.04 sec) multipole_charge2.inp 6.59667401 OK ( 0.03 sec) multipole_charge3.inp 2.73306025 OK ( 0.02 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.03 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.02 sec) multipole_dipole.inp -0.01081858895 OK ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.03 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.03 sec) multipole_zero.inp 0.1138900356 OK ( 0.03 sec) deca_ala_include.inp -1.036150905 OK ( 0.13 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 0.47 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 0.92 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 0.90 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.28 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.25 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 1.69 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 0.99 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.09 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.86 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-3 (193 of 435) done in 7.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-3-spglib si_kp_kpsym.inp:E_total -14.74208554 OK ( 1.23 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK ( 1.23 sec) si_kp_spglib_backend.inp:E_total -14.74208554 OK ( 1.16 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK ( 1.16 sec) si_kp_tblite_mixer_spglib.inp:E_total -14.73197235 OK ( 0.42 sec) si_kp_tblite_mixer_spglib.inp:N_special_kpoints 1 OK ( 0.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-3-spglib (194 of 435) done in 5.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 2.27 sec) prcl3.inp -78.92550303 OK ( 2.09 sec) ndcl3.inp -79.61434159 OK ( 2.16 sec) pmcl3.inp -80.14637339 OK ( 2.14 sec) smcl3.inp -80.74736186 OK ( 2.28 sec) eucl3.inp -81.47473679 OK ( 2.16 sec) gdcl3.inp -82.15217827 OK ( 2.20 sec) tbcl3.inp -82.76605346 OK ( 2.08 sec) dycl3.inp -83.42657165 OK ( 1.98 sec) hocl3.inp -84.08297419 OK ( 1.96 sec) ercl3.inp -84.75000682 OK ( 1.94 sec) tmcl3.inp -85.16789203 OK ( 1.96 sec) ybcl3.inp -85.88678285 OK ( 1.95 sec) lucl3.inp -86.49631414 OK ( 1.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-LnPP2 (195 of 435) done in 29.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 4.68 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 2.31 sec) H2O-ADMMS-HYB_stress.inp 21234.33998 OK ( 2.09 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 2.00 sec) O2-ADMMQ-GAPW_stress.inp 26891.45758 OK ( 2.83 sec) O2-ADMMS-OPTX_force.inp - OK ( 5.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-qps-2 (196 of 435) done in 19.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.17 sec) h2o_rtp.inp -5.765391024 OK ( 0.75 sec) h2o_emd.inp -5.765692661 OK ( 0.98 sec) si8_wan.inp -14.36588825 OK ( 0.57 sec) si_kp.inp -14.73033108 OK ( 0.83 sec) tmol.inp -41.90845661 OK ( 0.34 sec) ch2o.inp -7.844565703 OK ( 0.16 sec) ch2o_print.inp -7.844565703 OK ( 0.22 sec) ch2o_cube.inp -7.844565703 OK ( 0.31 sec) ch2o_dens.inp -7.844565703 OK ( 0.49 sec) ch2o_loc.inp -13.55045388 OK ( 0.74 sec) ch2o_mos.inp -7.844565703 OK ( 0.31 sec) si_print.inp -14.73033123 OK ( 0.92 sec) si_band.inp -14.73033123 OK ( 0.56 sec) H2O-geo-pdos.inp -5.768724844 OK ( 0.18 sec) graphite-stm.inp -7.914032232 OK ( 0.78 sec) si_dos.inp -14.73033123 OK ( 0.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-3 (197 of 435) done in 8.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 3.07 sec) Al2O3.inp -202.4557038 OK ( 1.10 sec) gly_noangvel.inp -49.65419017 OK ( 1.89 sec) Co_complex.inp -142.3067892 OK ( 0.94 sec) N3_rp_md.inp -270.16556 OK ( 4.35 sec) N3_dp_md.inp -270.1656937 OK ( 4.01 sec) N3_rp_dp_md.inp -270.165613 OK ( 4.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-4 (198 of 435) done in 19.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 0.58 sec) extrap-2.inp -34.29743947 OK ( 0.65 sec) extrap-3.inp -34.29743947 OK ( 0.60 sec) extrap-4.inp -34.29743962 OK ( 0.85 sec) extrap-5.inp -34.29743947 OK ( 0.59 sec) extrap-6.inp -34.2974397 OK ( 0.56 sec) extrap-7.inp -34.29743933 OK ( 0.78 sec) extrap-8.inp -34.29743792 OK ( 0.49 sec) extrap-9.inp -34.29743943 OK ( 0.65 sec) extrap-10.inp -34.29743947 OK ( 0.59 sec) extrap-11.inp:E_total -34.28459998 OK ( 1.22 sec) extrap-11.inp:gext 0.0636420418 OK ( 1.22 sec) extrap-12.inp:E_total -34.28459999 OK ( 1.36 sec) extrap-12.inp:gext 0.0782301061 OK ( 1.36 sec) extrap-1-far.inp -34.03789069 OK ( 0.49 sec) extrap-2-far.inp -34.03789067 OK ( 0.47 sec) extrap-3-far.inp -34.03789067 OK ( 0.39 sec) extrap-4-far.inp -34.03789067 OK ( 0.53 sec) extrap-5-far.inp -34.03789067 OK ( 0.55 sec) extrap-6-far.inp -34.03789056 OK ( 0.60 sec) extrap-7-far.inp -34.03789069 OK ( 0.52 sec) extrap-8-far.inp -34.03789067 OK ( 0.53 sec) extrap-9-far.inp -34.03789088 OK ( 0.68 sec) extrap-10-far.inp -34.03789067 OK ( 0.51 sec) extrap-11-far.inp:E_total -34.30871216 OK ( 1.20 sec) extrap-11-far.inp:gext 0.0320602668 OK ( 1.20 sec) extrap-12-far.inp:E_total -34.30871217 OK ( 1.24 sec) extrap-12-far.inp:gext 0.0855824003 OK ( 1.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-md-extrap (199 of 435) done in 21.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.18 sec) metadyn2.inp -0.001467269462 OK ( 0.17 sec) metadyn3.inp -0.004655413968 OK ( 0.16 sec) metadyn4.inp -0.004664340983 OK ( 0.16 sec) metadyn5.inp 0.002608156579 OK ( 0.16 sec) metadyn6.inp -0.0001905990685 OK ( 0.17 sec) metadyn7.inp -0.0003393490556 OK ( 0.17 sec) metadyn8.inp 0.009809400932 OK ( 0.17 sec) fixed_points.inp 17.20019987 OK ( 0.03 sec) mtd_test0.inp -0.007528444529 OK ( 2.78 sec) mtd_test0_hill.inp -0.008277939535 OK ( 2.83 sec) mtd_test0_cuthill.inp -0.008761486349 OK ( 2.86 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 2.94 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 2.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-15 (200 of 435) done in 15.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.08 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 2.30 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 2.25 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 2.19 sec) MD-1.inp -8.09070543 OK ( 7.00 sec) MD-2_OT.inp -8.088176633 OK ( 6.87 sec) MD-2_no_OT.inp -8.088175947 OK ( 4.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-4 (201 of 435) done in 27.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.23 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.25 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.30 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 0.52 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 0.50 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 0.51 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 0.52 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 0.63 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.30 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.36 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 0.68 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 0.64 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 0.55 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 0.53 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.33 sec) constr.inp -28.23141514 OK ( 1.25 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 0.54 sec) constr_hb_mm.inp -30.72831524 OK ( 0.82 sec) constr_hb_qm.inp -30.55019252 OK ( 0.84 sec) water_3_dist.inp -17.13144098 OK ( 0.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-3 (202 of 435) done in 10.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600276 OK ( 2.96 sec) 2H2O_dpa_2.inp -34.38595407 OK ( 2.76 sec) 2H2O_dpa_3.inp -34.38555809 OK ( 2.98 sec) 2H2O_dpa_4.inp -34.32111661 OK ( 2.50 sec) 2H2O_dpa_5.inp -34.38555811 OK ( 4.30 sec) 2H2O_dpa_6.inp -34.32111666 OK ( 3.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lrigpw-2 (203 of 435) done in 19.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 2.87 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 2.39 sec) h2o_HSE06.inp 0.4362638654 OK ( 3.63 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 4.91 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 4.00 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 1.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-debug-3 (204 of 435) done in 19.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-grid simple_non-ortho_grid_auto.inp -19.99243424 OK ( 0.19 sec) simple_non-ortho_grid_validate.inp -19.99243424 OK ( 0.22 sec) simple_non-ortho_grid_ref.inp -19.99243424 OK ( 0.17 sec) simple_non-ortho_grid_cpu.inp -19.99243424 OK ( 0.16 sec) simple_non-ortho_grid_dgemm.inp -19.94532114 OK ( 0.16 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.30 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.36 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.33 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.30 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.30 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 1.77 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 1.84 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 1.82 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 1.62 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 1.56 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 1.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-grid (205 of 435) done in 12.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 0.85 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 2.21 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 2.91 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 3.91 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 2.74 sec) farming-1.inp - OK ( 3.68 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 0.64 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 2.47 sec) wB97X-V.inp -1.110989886 OK ( 1.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-4 (206 of 435) done in 20.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-stress H2O_stress_an.inp -5255.52816 OK ( 1.97 sec) H2O_stress_numdiag_mme.inp 771.5862476 OK ( 3.66 sec) H2_stress_num.inp -31570.87759 OK ( 4.02 sec) H2_stress_num_mme.inp -11000.39785 OK ( 4.23 sec) CH3_stress_an.inp 166390.2168 OK ( 3.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-stress (207 of 435) done in 17.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 3.10 sec) H2-block-02.inp -5.925851044 OK ( 2.97 sec) H2-block-03.inp -5.925851044 OK ( 3.00 sec) H2-block-04.inp -5.925851044 OK ( 2.97 sec) H2-block-05.inp -6.057724554 OK ( 0.86 sec) H2-block-06.inp -5.799431944 OK ( 4.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-block (208 of 435) done in 17.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 0.45 sec) H2-big-2.inp -27.80842206 OK ( 0.44 sec) H2-big-3.inp -27.8085864 OK ( 0.38 sec) H2-big-4.inp -27.80850517 OK ( 0.38 sec) H2-big-5.inp -18.23364515 OK ( 0.18 sec) H2-big-6.inp -18.23364515 OK ( 0.15 sec) H2-big-7.inp -27.80842206 OK ( 0.64 sec) H2-big-8.inp -27.80842206 OK ( 0.78 sec) H2-big-9.inp -27.80839564 OK ( 0.36 sec) H2-big-10.inp -27.86156917 OK ( 1.44 sec) H2-big-11.inp -27.86159121 OK ( 2.61 sec) H2-big-12.inp -27.80842206 OK ( 0.42 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 0.56 sec) H2-big-nimages.inp -27.80842206 OK ( 0.40 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.17 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 0.58 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-1 (209 of 435) done in 10.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.15 sec) base2.inp -4.08612338 OK ( 1.28 sec) base3.inp -4.085204604 OK ( 1.77 sec) dftb3_h2o_ls.inp -4.083895574 OK ( 0.14 sec) dftb3_o2_uks_ls.inp -6.476757273 OK ( 0.09 sec) dftb3_h2o_force.inp - OK ( 0.57 sec) dftb3_h2o_uks_force.inp 1e-08 OK ( 0.88 sec) dftb3_h2o_gamma_stress.inp 1.4977e-08 OK ( 0.89 sec) dftb3_h2o_kp_force.inp:N_special_kpoints 4 OK ( 3.48 sec) dftb3_h2o_kp_force.inp:M042 - OK ( 3.48 sec) dftb3_h2o_kp_stress.inp:N_special_kpoints 4 OK ( 3.46 sec) dftb3_h2o_kp_stress.inp:M042 4.21e-10 OK ( 3.46 sec) dftb3_h2o_kp_spglib_backend_force.inp:N_special_kpoints 4 OK ( 3.74 sec) dftb3_h2o_kp_spglib_backend_force.inp:M042 - OK ( 3.74 sec) dftb3_h2o_kp_spglib_backend_stress.inp:N_special_kpoints 4 OK ( 3.19 sec) dftb3_h2o_kp_spglib_backend_stress.inp:M042 4.21e-10 OK ( 3.19 sec) dftb3_h2o_direct_stress.inp:DEBUG_stress_sum 1.355e-09 OK ( 1.08 sec) dftb3_h2o_direct_stress.inp:DEBUG_force_sum - OK ( 1.08 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 6.72e-10 OK ( 2.09 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 8.2e-11 OK ( 2.09 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK ( 2.09 sec) dftb3_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK ( 2.09 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 1.576e-09 OK ( 3.42 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 5.23e-10 OK ( 3.42 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK ( 3.42 sec) dftb3_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK ( 3.42 sec) str1.inp -4.086129009 OK ( 2.54 sec) str2.inp -32.67545045 OK ( 3.28 sec) str3.inp -4.085216098 OK ( 2.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-scc-2 (210 of 435) done in 67.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.27670937 OK ( 3.45 sec) ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.010069846 OK ( 3.45 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.26275058 OK ( 1.89 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ( 1.89 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.53798789 OK ( 3.06 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.0038608628 OK ( 3.06 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.38399714 OK ( 2.21 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ( 2.21 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Energy 0.25518424 OK ( 3.26 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Osc_Strength 0.009806659 OK ( 3.26 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Energy 0.25525564 OK ( 2.94 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Osc_Strength 0.0096157197 OK ( 2.94 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Energy 0.21062029 OK ( 2.28 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.017924205 OK ( 2.28 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Energy 0.811288 OK ( 2.81 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.040124936 OK ( 2.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-2 (211 of 435) done in 43.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 4.72 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 6.88 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 7.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ecp-2 (212 of 435) done in 19.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-nonscc-spglib si_kp1_kpsym.inp:E_total -10.06358203 OK ( 0.19 sec) si_kp1_kpsym.inp:N_special_kpoints 4 OK ( 0.19 sec) si_kp1_kpsym_atomdisp.inp:E_total -10.06358201 OK ( 0.11 sec) si_kp1_kpsym_atomdisp.inp:N_special_kpoints 12 OK ( 0.11 sec) si_kp1_spglib_backend.inp:E_total -10.06358203 OK ( 0.16 sec) si_kp1_spglib_backend.inp:N_special_kpoints 4 OK ( 0.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-nonscc-spglib (213 of 435) done in 0.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lsroks O2.inp -31.53474099 OK ( 1.37 sec) O2_pbe0.inp -31.94953055 OK ( 9.95 sec) ch2o_rs.inp -22.58437139 OK ( 9.13 sec) ch2o_hf.inp -22.08546386 OK ( 7.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lsroks (214 of 435) done in 28.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-3 ch2o_t1.inp:TDDFPT_Check_Energy 0.18198539 OK ( 3.68 sec) ch2o_t1.inp:TDDFPT_Check_Osc_Strength 1.4704668e-06 OK ( 3.68 sec) ch2o_t2.inp:TDDFPT_Check_Energy 0.24172905 OK ( 5.58 sec) ch2o_t2.inp:TDDFPT_Check_Osc_Strength - OK ( 5.58 sec) ch2o_t3.inp:TDDFPT_Check_Energy 0.18293179 OK ( 2.72 sec) ch2o_t3.inp:TDDFPT_Check_Osc_Strength 4.7664526e-07 OK ( 2.72 sec) ch2o_t4.inp:TDDFPT_Check_Energy 0.24150172 OK ( 1.85 sec) ch2o_t4.inp:TDDFPT_Check_Osc_Strength - OK ( 1.85 sec) h2o_fxc_lda.inp:TDDFPT_Check_Energy 0.59983614 OK ( 1.80 sec) h2o_fxc_lda.inp:TDDFPT_Check_Osc_Strength 0.30002042 OK ( 1.80 sec) h2o_fxc_pade.inp:TDDFPT_Check_Energy 0.59982563 OK ( 1.75 sec) h2o_fxc_pade.inp:TDDFPT_Check_Osc_Strength 0.29994491 OK ( 1.75 sec) h2o_fxc_gga.inp:TDDFPT_Check_Energy 0.78955214 OK ( 1.36 sec) h2o_fxc_gga.inp:TDDFPT_Check_Osc_Strength 0.23556003 OK ( 1.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-3 (215 of 435) done in 37.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.08 sec) ch2o-2.inp -5.821590614 OK ( 0.10 sec) ch2o-3.inp -5.813734134 OK ( 0.09 sec) ch2o-r.inp -5.813734134 OK ( 0.09 sec) ch2o_force.inp 1e-08 OK ( 0.20 sec) ch2o_uks_force.inp 1e-08 OK ( 0.31 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_stress_sum 6.83e-10 OK ( 0.35 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.35 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_stress_sum 1.005e-09 OK ( 0.29 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_periodic_stress_sum 5.07e-10 OK ( 0.29 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK ( 0.29 sec) dftb_nonscc_ch2o_x_kp_debug.inp:N_special_kpoints 1 OK ( 0.29 sec) h2-1.inp -0.7087556536 OK ( 0.04 sec) h2-2.inp -0.7087556536 OK ( 0.04 sec) h2-3.inp -0.7087556536 OK ( 0.04 sec) h2-4.inp -0.710429534 OK ( 0.09 sec) h2o-32_1.inp -131.0863694 OK ( 0.28 sec) h2o-32_2.inp -131.0799969 OK ( 0.29 sec) h2o-32_3.inp -131.0752091 OK ( 0.19 sec) h2o-32_4.inp -131.0752091 OK ( 1.08 sec) MoS.inp -2.996161829 OK ( 0.11 sec) n2.inp -4.865607296 OK ( 0.07 sec) s2.inp -4.837318101 OK ( 0.11 sec) ch2o_atprop.inp -5.812814203 OK ( 0.06 sec) MoS_atprop.inp -2.996161829 OK ( 0.12 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.25 sec) co2_1.inp -8.555862466 OK ( 0.05 sec) co2_2.inp -8.555862466 OK ( 0.06 sec) co2_3.inp -8.555862466 OK ( 0.05 sec) si_kp1.inp -10.06358203 OK ( 0.32 sec) si_kp_stress.inp:E_total -10.05636444 OK ( 0.97 sec) si_kp_stress.inp:N_special_kpoints 4 OK ( 0.97 sec) si_kp_stress.inp:M042 3.258e-09 OK ( 0.97 sec) si_kp2.inp - OK ( 1.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-nonscc (216 of 435) done in 10.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.10 sec) wat_freq.inp:Vib_frc_const 0.1224432947 OK ( 0.10 sec) wat_freq_norot.inp 1736.710173 OK ( 0.08 sec) wat_freq_freeze.inp -37.5932835 OK ( 0.06 sec) wat_mode_sel.inp - OK ( 0.06 sec) wat_mode_sel_range.inp - OK ( 0.06 sec) wat_md_vib_init.inp 167.182351 OK ( 0.05 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.21 sec) N3dye_geoopt.inp 0.5616272352 OK ( 7.63 sec) N3dye_vib_bfgs.inp 1505.252357 OK ( 1.46 sec) N3dye_vib_bfgs2.inp 1721.151835 OK ( 0.60 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.64 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.56 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.20 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.62 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.18 sec) argon_vib_molden_write.inp 33.24541708 OK ( 0.04 sec) argon_dimer_molden_read.inp 3.3386e-06 OK ( 0.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-5-vib (217 of 435) done in 12.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 2.57 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 2.79 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 5.21 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 5.25 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 0.67 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 0.75 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 1.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-1-1 (218 of 435) done in 18.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 2.04 sec) HeH-water-cdft-state-1.inp - OK ( 3.66 sec) HeH-water-cdft-state-2.inp - OK ( 3.07 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.09 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 1.77 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 3.12 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 4.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-cdft (219 of 435) done in 19.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 11.35 sec) h2o_f10.inp -16.66860074 OK ( 3.13 sec) h2o_f10b.inp -17.00363265 OK ( 15.16 sec) h2o_f10c.inp -17.1129058 OK ( 3.69 sec) h2o_f11.inp -17.23630807 OK ( 6.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force-2 (220 of 435) done in 39.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt H2O_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.60023224 OK ( 1.63 sec) H2O_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.29582687 OK ( 1.63 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.28905515 OK ( 0.27 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength - OK ( 0.27 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Energy 0.50554298 OK ( 3.01 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.066365983 OK ( 3.01 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.31983661 OK ( 1.92 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.00056540661 OK ( 1.92 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.32431949 OK ( 1.92 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength 0.00061671143 OK ( 1.92 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Energy 0.54339004 OK ( 0.34 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK ( 0.34 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.54860456 OK ( 0.43 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength - OK ( 0.43 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.34034232 OK ( 2.07 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK ( 2.07 sec) H2O_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.54339004 OK ( 0.37 sec) H2O_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK ( 0.37 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.57903031 OK ( 0.39 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength - OK ( 0.39 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.32633116 OK ( 1.47 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.0010064162 OK ( 1.47 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.34034232 OK ( 2.06 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK ( 2.06 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Energy 0.54243167 OK ( 0.70 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 0.70 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Energy 0.54243167 OK ( 0.65 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 0.65 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Energy 0.54243167 OK ( 0.48 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK ( 0.48 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Energy 0.65826768 OK ( 0.60 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK ( 0.60 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Energy 0.65826768 OK ( 0.58 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK ( 0.58 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Energy 0.46546554 OK ( 0.56 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Osc_Strength 0.51898266 OK ( 0.56 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Energy 0.65826768 OK ( 0.56 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Osc_Strength 0.42166952 OK ( 0.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt (221 of 435) done in 39.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp:TDDFPT_Check_Energy 0.94124653 OK ( 6.44 sec) h2o_lri01_only_es.inp:TDDFPT_Check_Osc_Strength 0.54212427 OK ( 6.44 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Energy 0.94215794 OK ( 6.06 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Osc_Strength 0.54161605 OK ( 6.06 sec) h2o_hfxlr.inp:TDDFPT_Check_Energy 0.2167534 OK ( 2.83 sec) h2o_hfxlr.inp:TDDFPT_Check_Osc_Strength 0.72818038 OK ( 2.83 sec) h2o_t01.inp:TDDFPT_Check_Energy 0.24796381 OK ( 2.04 sec) h2o_t01.inp:TDDFPT_Check_Osc_Strength 0.37524411 OK ( 2.04 sec) h2o_t02.inp:TDDFPT_Check_Energy 0.23697216 OK ( 2.04 sec) h2o_t02.inp:TDDFPT_Check_Osc_Strength 0.42331496 OK ( 2.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-lri (222 of 435) done in 38.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 2.00 sec) FHchain-dogleg.inp -99.28298486 OK ( 11.94 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 1.76 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 5.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-trustr (223 of 435) done in 20.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 5.07 sec) h2o_a02.inp -17.13768749 OK ( 3.77 sec) h2o_a03.inp -17.20803957 OK ( 7.28 sec) h2o_a04.inp -17.08536849 OK ( 3.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-admm (224 of 435) done in 19.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 2.47 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 0.73 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 0.87 sec) O2_opt_lribas.inp 0.0001055025 OK ( 0.93 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 0.87 sec) O2_debug_ints.inp - OK ( 0.67 sec) H2O_lri_stress.inp -17.14960221 OK ( 0.76 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.42 sec) H2O_lri_shg.inp -10.25090614 OK ( 0.51 sec) H2O_lri_molopt.inp -17.1606901 OK ( 3.19 sec) H2O_lri_ppl.inp 0.000961688741 OK ( 2.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-lrigpw (225 of 435) done in 14.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.15 sec) wdim_nonscc.inp -4.103196492 OK ( 0.07 sec) wdimmc_scc.inp -4.073207387 OK ( 0.08 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.07 sec) epc_1.inp -4.071784049 OK ( 0.09 sec) epc_2.inp -4.071742011 OK ( 0.09 sec) epc_3.inp -4.103221098 OK ( 0.09 sec) epc_4.inp -4.071792194 OK ( 0.12 sec) fdeb_1.inp - OK ( 0.86 sec) fdeb_2.inp - OK ( 1.39 sec) fdeb_3.inp - OK ( 0.39 sec) fdeb_4.inp - OK ( 1.37 sec) fdeb_5.inp - OK ( 0.94 sec) fdeb_6.inp - OK ( 2.07 sec) fdeb_7.inp - OK ( 3.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/DFTB/regtest (226 of 435) done in 11.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 0.77 sec) HeH-cdft-state-1.inp 0.04840644455 OK ( 0.80 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 1.00 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 0.21 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 0.21 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 0.22 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.21 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.31 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.30 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 0.82 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 0.74 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.23 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 0.33 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 0.42 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 1.31 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 0.31 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 0.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-3 (227 of 435) done in 8.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.24 sec) ch2o_2.inp -22.56644339 OK ( 0.19 sec) ch2o_3.inp -59.93603129 OK ( 0.21 sec) ch2o_4.inp -59.93603129 OK ( 0.18 sec) ch2o_5.inp -22.56644339 OK ( 0.19 sec) ch2o_6.inp -59.93603129 OK ( 0.21 sec) ch2o_7.inp -22.56644339 OK ( 0.19 sec) ch2o_8.inp -22.56644339 OK ( 0.17 sec) ch2o_9.inp -22.56644339 OK ( 0.14 sec) H2_upf.inp -1.135018457 OK ( 2.24 sec) H2O_upf.inp -17.11481695 OK ( 3.72 sec) CH2O_upf.inp -22.74203002 OK ( 4.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kind (228 of 435) done in 11.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 3.47 sec) NO2-EPR-2.inp -0.00142773 OK ( 4.64 sec) NO2-EPR-3.inp -0.00166564 OK ( 5.12 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 3.09 sec) H2Om.inp -75.90112324 OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-epr-1 (229 of 435) done in 18.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 1.55 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 2.40 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 1.54 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 2.44 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 1.61 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 1.95 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 2.25 sec) admm_dbcsr_thread_dist.inp -217.9258245 OK ( 3.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-3 (230 of 435) done in 17.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 2.40 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 2.12 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 1.33 sec) H2O-BP-Coul.inp -17.17292555 OK ( 1.30 sec) H2O-BP-sr.inp -16.71207469 OK ( 1.52 sec) H2O-BP-lr.inp -16.68987157 OK ( 1.54 sec) H2O-BP-cl.inp -17.63507875 OK ( 1.53 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 2.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-libxc (231 of 435) done in 13.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-2-2 C.inp -5.338630598 OK ( 1.76 sec) H2O-meta_kinds.inp -17.16166675 OK ( 1.43 sec) H2O-meta.inp -17.16168354 OK ( 1.63 sec) H2O-meta_res0.inp -17.16173774 OK ( 0.74 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.44 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.04 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.04 sec) H2O-tpss.inp -34.4756404 OK ( 0.52 sec) H2O-tpss_new.inp -34.4756404 OK ( 0.48 sec) farming.inp - OK ( 1.37 sec) H2O-meta_coord.inp -17.15682022 OK ( 1.67 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 0.92 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-2-2 (232 of 435) done in 14.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-4 4ring1.inp -596.9932049 OK ( 1.46 sec) 4ring2.inp -596.9925373 OK ( 1.22 sec) 5ring1.inp -747.2103543 OK ( 1.10 sec) 5ring2.inp -747.2103543 OK ( 1.14 sec) 5ring3.inp -747.2096556 OK ( 1.18 sec) 6ring1.inp -896.901104 OK ( 1.11 sec) 6ring2.inp -896.9011801 OK ( 1.08 sec) 6ring3.inp -896.9005808 OK ( 1.00 sec) 6ring4.inp -896.900574 OK ( 1.04 sec) 6ring5.inp -896.902895 OK ( 1.07 sec) 6ring6.inp -896.9005872 OK ( 1.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-4 (233 of 435) done in 12.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.9280595 OK ( 3.84 sec) H2O_mp2_lr_mme.inp -16.85268788 OK ( 4.06 sec) CH_mp2_lr.inp -7.102752747 OK ( 4.20 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 3.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-lr-grad (234 of 435) done in 15.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461848 OK ( 4.87 sec) RI_RPA_grad_MP2_H2O_chol_off.inp -16.99959678 OK ( 4.56 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 3.74 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784278 OK ( 4.06 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623252 OK ( 3.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa-grad (235 of 435) done in 20.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.20 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.13 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.16 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.15 sec) o2_ot_chol_1.inp -31.80544971 OK ( 0.24 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.22 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 0.27 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.21 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.10 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.11 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.09 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.08 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.09 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.09 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.09 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.09 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.15 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.14 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.14 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.13 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.14 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.13 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.13 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-refine-2 (236 of 435) done in 3.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 4.57 sec) hbn3_1h2o_ff_pyz.inp 5.2623661 OK ( 2.51 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 4.59 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 2.64 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 4.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-slab (237 of 435) done in 18.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.21 sec) wdim_nonscc.inp -5.770172371 OK ( 0.15 sec) wdimmc_scc.inp -5.766599393 OK ( 0.15 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.14 sec) epc_1.inp -5.770199034 OK ( 0.16 sec) epc_2.inp -5.770172371 OK ( 0.13 sec) epc_3.inp -5.770199034 OK ( 0.17 sec) epc_4.inp -5.770211194 OK ( 0.18 sec) fdeb_1.inp - OK ( 1.12 sec) fdeb_2.inp - OK ( 1.07 sec) fdeb_3.inp - OK ( 0.72 sec) fdeb_4.inp - OK ( 1.64 sec) fdeb_5.inp - OK ( 0.96 sec) fdeb_6.inp - OK ( 1.20 sec) fdeb_7.inp - OK ( 1.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/xTB/regtest (238 of 435) done in 9.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.08 sec) almo-guess.inp -137.6530429 OK ( 2.28 sec) almo-scf.inp -137.6522141 OK ( 2.55 sec) almo-d.inp -85.96394479 OK ( 6.06 sec) almo-fullx.inp -137.6538995 OK ( 1.34 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 1.85 sec) almo-then-wannier.inp -137.653091 OK ( 1.37 sec) almo-doublet-no-charge.inp -33.64325647 OK ( 9.57 sec) almo-singlet-charge.inp -33.62143766 OK ( 3.90 sec) almo-triplet-charge.inp -48.1801679 OK ( 7.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-1 (239 of 435) done in 37.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 2.97 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 1.32 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.10019376 OK ( 2.84 sec) RI_MP2_CH3.inp -7.284101371 OK ( 1.84 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 1.83 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 1.80 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 1.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-mp2 (240 of 435) done in 14.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 0.65 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 1.05 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 1.01 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 2.08 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 0.65 sec) SiC-stress-tpss.inp 13314.50561 OK ( 3.71 sec) SiC-stress-br89.inp -51222.34096 OK ( 2.90 sec) LiH-stress-pbe-uks-vdW.inp -2613.767866 OK ( 2.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stress (241 of 435) done in 14.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-fci h2_as_fci.inp -1.157903329 OK ( 2.09 sec) h2_as_fci_uks.inp -1.15790296 OK ( 3.05 sec) h2_as_fci_roks.inp -0.5476191056 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-fci (242 of 435) done in 7.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stress-analytical-2d C_lda_analytic.inp 0.00083990428 OK ( 1.30 sec) C_lda_MT.inp 0.000836951825 OK ( 1.32 sec) C_lda_uks_analytic.inp 0.000839897573 OK ( 2.29 sec) C_lda_uks_MT.inp 0.000836945119 OK ( 2.29 sec) C_pbe_analytic.inp 0.000853484175 OK ( 1.71 sec) C_pbe_MT.inp 0.000851148606 OK ( 1.77 sec) C_pbe_uks_analytic.inp 0.00085348058 OK ( 2.93 sec) C_pbe_uks_MT.inp 0.000851145025 OK ( 2.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stress-analytical-2d (243 of 435) done in 16.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 2.97 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 2.79 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 3.92 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 3.37 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 3.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mom-2 (244 of 435) done in 16.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.41 sec) argon-nose.inp -0.1695623756 OK ( 0.45 sec) argon-csvr.inp -0.170032262 OK ( 0.42 sec) argon-gle.inp -0.1788822513 OK ( 0.44 sec) argon-gle_r.inp -0.1703203103 OK ( 0.49 sec) water_mm3.inp 0.003534941657 OK ( 0.02 sec) lamol.inp 0.8088165094 OK ( 0.65 sec) imp_test_11.inp 0.8045746472 OK ( 0.03 sec) imp_test_12.inp 0.8045746472 OK ( 0.04 sec) imp_test_21.inp 0.8045746472 OK ( 0.03 sec) imp_test_22.inp 0.8045746472 OK ( 0.03 sec) opbend_test.inp 3.691532536 OK ( 0.05 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.05 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.04 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.04 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.04 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.03 sec) ignore.inp -9.116365366e-07 OK ( 0.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-14 (245 of 435) done in 3.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420565 OK ( 4.05 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 2.51 sec) CH3-BP-CAUCHY.inp -7.400420565 OK ( 3.87 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 2.46 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 2.30 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 2.19 sec) CH4-BP-NONE.inp -8.077120267 OK ( 2.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-2 (246 of 435) done in 19.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-1 Si_1000_bazant.inp -170.1831623 OK ( 0.38 sec) Si_1000_lenosky.inp -78.07984717 OK ( 0.39 sec) Si_1000_stillinger_weber.inp -158.6346643 OK ( 0.50 sec) Si_1000_tersoff.inp -169.5263393 OK ( 0.37 sec) pot_input.inp 0.0427871243 OK ( 0.04 sec) pot_bond.inp 0.01832010638 OK ( 0.06 sec) pot_bend.inp 0.006399018117 OK ( 0.06 sec) pot_ub.inp 0.002959259734 OK ( 0.06 sec) pot_tor.inp 0.01187788307 OK ( 0.05 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.05 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.05 sec) gmax.inp -1.082992226 OK ( 0.07 sec) argon_wildcard.inp -0.2096349295 OK ( 0.06 sec) argon_muc.inp -0.4170663342 OK ( 0.43 sec) argon_muc-r.inp -0.4190923589 OK ( 0.46 sec) argon.inp -0.2112299639 OK ( 0.36 sec) argon_npt.inp -0.2059740245 OK ( 0.32 sec) water_1.inp 0.003747604587 OK ( 0.55 sec) water_1_res_1.inp 0.002806767262 OK ( 0.10 sec) water_1_res_2.inp 0.009063524399 OK ( 0.09 sec) water_1_res_3.inp 0.008010945505 OK ( 0.11 sec) water_2.inp 0.002683365303 OK ( 0.47 sec) water_2_rescaleF.inp 0.9387010189 OK ( 0.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-1-1 (247 of 435) done in 5.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 1.20 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.18 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 1.36 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 1.47 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 6.09 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 1.35 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 1.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NNP/regtest-1 (248 of 435) done in 13.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 3.29 sec) CH_grad_admm_none.inp -5.846828413 OK ( 4.91 sec) H2O_grad_admm.inp -16.87977268 OK ( 3.44 sec) CH_grad_admm.inp -5.847427828 OK ( 3.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-grad (249 of 435) done in 15.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 2.09 sec) h2_manual_1+2.inp 3.69373843 OK ( 1.83 sec) h2_manual_1+3.inp 3.69884091 OK ( 1.86 sec) h2_manual_1+4.inp 3.86984321 OK ( 1.88 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 2.79 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 2.74 sec) h2_manual_UKS_1+2.inp 8.52386601 OK ( 2.70 sec) h2_lr_trunc.inp 6.68026227 OK ( 5.29 sec) h2_as_xc_section.inp 6.70128392 OK ( 5.34 sec) h2_as_mixing.inp 3.69373843 OK ( 1.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-dft (250 of 435) done in 28.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.22 sec) htest_2.inp -17.14603642 OK ( 0.18 sec) htest_3.inp -17.14603642 OK ( 0.18 sec) htest_4.inp -17.14603642 OK ( 0.20 sec) htest_5.inp -17.14603642 OK ( 0.18 sec) htest_6.inp -17.14603642 OK ( 0.21 sec) htest_7.inp -17.13771713 OK ( 0.21 sec) htest_8.inp -17.13771713 OK ( 0.23 sec) htest_9.inp -17.13771713 OK ( 0.25 sec) hlsd_1.inp -16.81101157 OK ( 0.28 sec) hlsd_2.inp -16.81101157 OK ( 0.32 sec) hlsd_3.inp -16.81101157 OK ( 0.28 sec) hlsd_4.inp -16.81101157 OK ( 0.30 sec) hlsd_5.inp -16.81101157 OK ( 0.33 sec) hlsd_6.inp -16.80070758 OK ( 0.34 sec) hlsd_7.inp -16.80070758 OK ( 0.35 sec) hlsd_8.inp -16.80070758 OK ( 0.38 sec) hlsd_9.inp -16.80070758 OK ( 0.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hirshfeld (251 of 435) done in 4.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420564 OK ( 4.80 sec) CH3-BP-NONE_DM.inp -7.397722021 OK ( 3.74 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 2.44 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 2.38 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 1.54 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 2.21 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 2.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-dm (252 of 435) done in 19.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 3.05 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 2.79 sec) RI_laplace_MP2_CH3.inp -7.093782528 OK ( 4.76 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 2.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sos-mp2-grad (253 of 435) done in 13.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 0.97 sec) N2_tpss_pade.inp -19.79549239 OK ( 1.58 sec) N2_pade_br89.inp -19.51904404 OK ( 1.04 sec) N2_br89_pade.inp -19.79537031 OK ( 2.14 sec) N2_pade_tpss_stress.inp -5019698.655 OK ( 1.01 sec) N2_tpss_pade_stress.inp -5026524.013 OK ( 1.62 sec) N2_pade_br89_stress.inp -5032732.521 OK ( 1.19 sec) N2_br89_pade_stress.inp -5025432.922 OK ( 2.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ec-meta (254 of 435) done in 11.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nonortho graphite.inp -20.27797142 OK ( 0.56 sec) graphite2.inp -18.21648501 OK ( 0.56 sec) graphite3.inp -20.2779713 OK ( 0.52 sec) graphite-stm.inp - OK ( 2.93 sec) graphite-lumo.inp -14.812404 OK ( 0.74 sec) graph_b111.inp 216907.3224 OK ( 1.79 sec) graph_b111_gapw.inp 171728.6414 OK ( 2.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nonortho (255 of 435) done in 9.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.541352 OK ( 1.25 sec) H2-vib.inp:Vib_frc_const 0.5670180137 OK ( 1.25 sec) H2-vib_tc.inp -5.75138548 OK ( 1.22 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 6.92 sec) N2_raman.inp:Vib_frc_const 3.757278526 OK ( 6.92 sec) H2O-2.inp -17.14619645 OK ( 0.39 sec) H2O-3.inp -17.14553123 OK ( 0.41 sec) H2O-4.inp -17.14677585 OK ( 0.44 sec) ZrO.inp -62.20561058 OK ( 0.21 sec) Ar-12.inp -21.04252 OK ( 0.38 sec) Ar-13.inp -21.12624107 OK ( 0.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-2-1 (256 of 435) done in 19.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 2.84 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.01 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 3.41 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 0.70 sec) Ar_neumann.inp -21.07453252 OK ( 4.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-1-2 (257 of 435) done in 14.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 1.42 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 3.04 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.38 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.34 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.16 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 1.34 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.28 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 2.58 sec) CH_GV09_1.0.inp -4.598726884 OK ( 4.20 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 4.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hole-funct (258 of 435) done in 18.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.09 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.09 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.08 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.09 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.10 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.10 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.34 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.34 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.34 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.34 sec) nh3-meta-4.inp 0.01529445258 OK ( 0.67 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 0.57 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 0.59 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.11 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.33 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.32 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-10 (259 of 435) done in 4.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.03 sec) gss-gsscs.inp -0.1789539142 OK ( 0.03 sec) gss-gss.inp -0.1414271406 OK ( 0.02 sec) gss-pntcs.inp -0.1666364174 OK ( 0.02 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.02 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.02 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.02 sec) pnt-gss.inp -0.1910652897 OK ( 0.02 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.02 sec) pnt-pnt.inp -0.2059018994 OK ( 0.02 sec) gcd.gcd.inp -0.2374898971 OK ( 0.02 sec) gcd.pcd.inp -0.2108033655 OK ( 0.02 sec) gc_.gcd.inp -0.1953044272 OK ( 0.02 sec) gc_.gq_.inp -0.2404962634 OK ( 0.02 sec) gc_.pcd.inp -0.1867886024 OK ( 0.02 sec) g_d.g_d.inp 0.00289073679 OK ( 0.02 sec) g_d.p_d.inp 0.001676117357 OK ( 0.02 sec) pcd.gcd.inp -0.2108033655 OK ( 0.02 sec) pcd.pcd.inp -0.247802765 OK ( 0.02 sec) pc_.gcd.inp -0.1867886024 OK ( 0.02 sec) pc_.gq_.inp -0.2125465276 OK ( 0.02 sec) pc_.pcd.inp -0.1903379851 OK ( 0.02 sec) pc_.pq_.inp -0.2518713293 OK ( 0.02 sec) p_d.g_d.inp 0.001676117357 OK ( 0.02 sec) p_d.p_d.inp 0.00391208105 OK ( 0.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-gauss (260 of 435) done in 0.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-allegro water-bulk.inp:M011 -550.6345837 OK ( 3.16 sec) water-bulk.inp:M031 34072.09249 OK ( 3.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-allegro (261 of 435) done in 6.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.17 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.16 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.16 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.18 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 0.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-2-erf (262 of 435) done in 3.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 0.61 sec) Ar-ref-2.inp -42.09263109 OK ( 0.68 sec) Ar-ref-3.inp -42.1148899 OK ( 2.75 sec) Ar-ref-4.inp -42.28547137 OK ( 3.33 sec) Ar-ref-5.inp -42.1148899 OK ( 1.64 sec) Ar-ref-6.inp -42.28547137 OK ( 1.84 sec) Ar-ref-7.inp -42.28547137 OK ( 1.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sparsity (263 of 435) done in 12.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.13 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.13 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.13 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.14 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.15 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.16 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.16 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.17 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-2-swave (264 of 435) done in 3.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 2.13 sec) check_ex_14.inp 0.005020140884 OK ( 0.04 sec) test_ex_14.inp 0.005020140884 OK ( 0.04 sec) si_muc_cell_opt.inp -2.299840343 OK ( 0.09 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.02 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.02 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.02 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.03 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.05 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.18 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 0.57 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 0.56 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-13 (265 of 435) done in 5.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044075 OK ( 0.77 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.25 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.28 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.35 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.34 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.33 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.27 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.34 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 0.46 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 0.52 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.24 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.25 sec) h2o_vib.inp:Vib_freq 1465.610404 OK ( 0.91 sec) h2o_vib.inp:Vib_frc_const 0.08791982246 OK ( 0.91 sec) tmol.inp -41.90845661 OK ( 0.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-4 (266 of 435) done in 6.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 1.76 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 0.84 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 0.89 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 2.34 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 1.06 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 3.04 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 1.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-3 (267 of 435) done in 11.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 98.55605725 OK ( 1.56 sec) si8_noort_broy_wc_jacobi_ene2.inp 48.87645035 OK ( 1.51 sec) si8_noort_broy_wc_jacobi_ene1.inp 89.32958095 OK ( 1.57 sec) si8_noort_broy_wc_direct_ene.inp 285.2684605 OK ( 1.61 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 1.31 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 1.09 sec) si8_lsd_broy_wc.inp 2032.378846 OK ( 1.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-6-2 (268 of 435) done in 9.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 3.45 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 3.54 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 3.62 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 3.56 sec) o2.inp -31.67129697 OK ( 3.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-bs (269 of 435) done in 17.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.34 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.28 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.29 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.29 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.29 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.27 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.28 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.27 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.27 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.28 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.27 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.26 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.25 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.27 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.26 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.27 sec) H2O-dft-ls-FORCES.inp - OK ( 3.80 sec) H2O-dft-ls-STRESS-TENSOR.inp - OK ( 12.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-4 (270 of 435) done in 20.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 9.98 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 4.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ps-implicit-2-3 (271 of 435) done in 14.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-3 h2_gpw_nostore_group2.inp:E_total -1.12622646 OK ( 1.85 sec) h2_gpw_nostore_group2.inp:M092 4.08481738 OK ( 1.85 sec) h2_gpw_ht_group2.inp:E_total -1.12622646 OK ( 1.27 sec) h2_gpw_ht_group2.inp:M092 4.08599253 OK ( 1.27 sec) h2_gpw_ht_nostore_group2.inp:E_total -1.12622646 OK ( 1.24 sec) h2_gpw_ht_nostore_group2.inp:M092 4.08599253 OK ( 1.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-3 (272 of 435) done in 8.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 1.22 sec) h2o-gapw-3.inp 68.8564 OK ( 1.13 sec) h2o-gapw-4.inp 427.748 OK ( 0.87 sec) o2-gapw-uks-1.inp 754.643 OK ( 2.88 sec) o2-gapw-uks-3.inp 1068.33 OK ( 3.03 sec) o2-gapw-uks-4.inp 766.985 OK ( 2.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-5 (273 of 435) done in 11.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 4.14 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 2.86 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 1.61 sec) HCl_ccECP.inp -15.45770943 OK ( 0.60 sec) HCl_force.inp - OK ( 1.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ecp (274 of 435) done in 10.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022303 OK ( 2.10 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 2.11 sec) pbe_dftd4_stress.inp -203.1239147 OK ( 3.27 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 3.16 sec) ta1.inp - OK ( 2.44 sec) ta2.inp - OK ( 2.26 sec) ta3.inp - OK ( 2.10 sec) ta4.inp 28359.91148 OK ( 3.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-4 (275 of 435) done in 20.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.30 sec) ch2o_t02.inp 1.089157505 OK ( 0.29 sec) ch2o_t03.inp 1.127283642 OK ( 0.35 sec) ch2o_t04.inp 1.098289251 OK ( 0.34 sec) ch2o_t05.inp 22.68436521 OK ( 0.32 sec) ch2o_t06.inp 22.9748436 OK ( 0.42 sec) ch2o_t07.inp 0.9541018349 OK ( 26.33 sec) ch2o_t08.inp 0.9631215213 OK ( 30.02 sec) ch2o_t10.inp - OK ( 0.11 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 0.65 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.14 sec) ch3br_atprop_nonbond.inp -11.78112904 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-debug (276 of 435) done in 60.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 0.89 sec) si8_broy_kry.inp -31.0653445 OK ( 1.43 sec) si8_broy_kry_r.inp -31.06537127 OK ( 3.25 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 1.33 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 1.47 sec) si8_broy_lsd.inp -31.14863008 OK ( 1.14 sec) md-01.inp -1.163861679 OK ( 1.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-7 (277 of 435) done in 11.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 11.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-smeagol-1 (278 of 435) done in 11.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18492 OK ( 2.57 sec) CH_stress_admm_none.inp -36094.37387 OK ( 2.80 sec) H2O_stress_admm.inp -93574.51469 OK ( 2.94 sec) CH_stress_admm.inp -35245.26078 OK ( 3.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-stress (279 of 435) done in 11.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 0.93 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK ( 0.93 sec) TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 1.43 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK ( 1.43 sec) TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7808 OK ( 1.47 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK ( 1.47 sec) BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 0.80 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK ( 0.80 sec) BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 1.40 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK ( 1.40 sec) BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7407 OK ( 1.43 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK ( 1.43 sec) TDA_H2O_PBE_G0W0_NTOs.inp 0.01983 OK ( 0.88 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 0.88 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 0.89 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 1.00 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 1.43 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 1.39 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9538 OK ( 1.43 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.555 OK ( 1.46 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7062 OK ( 1.46 sec) TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-bse (280 of 435) done in 27.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 3.34 sec) C2H4_GRRM.inp -13.93037233 OK ( 0.21 sec) h2o_GRRM.inp:Vib_freq 1465.610404 OK ( 0.95 sec) h2o_GRRM.inp:Vib_frc_const 0.08791982246 OK ( 0.95 sec) C2H4_frozen_GRRM.inp -13.93037233 OK ( 0.21 sec) h2o_frozen_GRRM.inp 872.2659412 OK ( 0.70 sec) C2H4_SCINE.inp -13.1433352 OK ( 0.26 sec) h2o_SCINE.inp:Vib_freq 1465.610404 OK ( 0.94 sec) h2o_SCINE.inp:Vib_frc_const 0.08791982246 OK ( 0.94 sec) h2o_NEWTONX.inp:Vib_freq 1447.326016 OK ( 0.71 sec) h2o_NEWTONX.inp:Vib_frc_const 0.08577174194 OK ( 0.71 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 0.20 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.19 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.19 sec) read_extxyz_cell.inp -16.9411691 OK ( 0.84 sec) read_pdb_cell.inp -16.94123937 OK ( 0.80 sec) H2_rigpw.inp -1.18855546 OK ( 1.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-9 (281 of 435) done in 13.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-smeagol-2 au-1x1x4-bulk.inp 396.000001 OK ( 19.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-smeagol-2 (282 of 435) done in 19.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.38 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 0.67 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 1.24 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 1.03 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 0.59 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 0.53 sec) He2H-mixed-cdft-2.inp -7.903685241 OK ( 0.55 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 0.43 sec) He2H-mixed-cdft-4.inp -6.73674734 OK ( 2.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-5 (283 of 435) done in 7.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89488 OK ( 2.29 sec) CH_mp2_lr.inp -57812.04713 OK ( 3.45 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.24537 OK ( 2.43 sec) H2O_mp2_mix_cl.inp -82707.20397 OK ( 2.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-lr-stress (284 of 435) done in 10.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.30 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 3.97 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 0.51 sec) H2O_md_polar.inp 0.6192882063 OK ( 4.28 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.15 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.14 sec) h2o_LRraman_LRI.inp 0.004283612595 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-polar (285 of 435) done in 10.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtbse h2_rt.inp:M115 1.4579794e-06 OK ( 4.67 sec) h2_rt.inp:M116 - OK ( 4.67 sec) h2_rt_cont.inp 8.6385596e-07 OK ( 3.66 sec) h2_delta.inp -0.021190421 OK ( 5.88 sec) h2_delta_cont.inp 0.0088156275 OK ( 7.88 sec) h2_ft.inp 8.4430117 OK ( 6.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtbse (286 of 435) done in 33.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 1.37 sec) h2o_apt_dyn.inp -0.776093 OK ( 4.46 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 0.97 sec) h2o_apt_uks.inp -0.879582 OK ( 2.95 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 2.42 sec) h2o_apt_loc.inp -0.879586 OK ( 1.44 sec) h2o_apt_pbc.inp -0.938707 OK ( 1.52 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 1.68 sec) h2o_aat.inp -0.857427 OK ( 2.48 sec) h2o_apt_fdiff.inp 0.0028031232 OK ( 1.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dcdr (287 of 435) done in 20.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.21 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.17 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 0.97 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.01 sec) H2-big-nimages.inp -27.80842206 OK ( 0.40 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 0.41 sec) H2O_grad_gpw.inp -16.99004937 OK ( 3.73 sec) H2O-6.inp -17.14603642 OK ( 0.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rma (288 of 435) done in 7.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/libbqb test_01.inp - OK ( 13.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/libbqb (289 of 435) done in 13.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-stress ch3-admm.inp -71722.06992 OK ( 4.22 sec) ch3.inp 283902.802 OK ( 2.16 sec) ch4-admm.inp -71069.59257 OK ( 2.98 sec) h2o.inp 126297.5064 OK ( 1.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-stress (290 of 435) done in 10.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 1.96 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 1.38 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 1.72 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 1.98 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 1.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rpa-lr (291 of 435) done in 8.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 0.41 sec) c8_broy.inp -43.77621009 OK ( 0.42 sec) c8_broy_gop.inp -44.22132785 OK ( 0.75 sec) c8_broy_gapw.inp -41.31719461 OK ( 0.60 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 1.26 sec) Ne_nlcc_md.inp -70.15254024 OK ( 1.91 sec) c8_broy_elpa.inp -43.77621009 OK ( 0.42 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 1.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-6-4 (292 of 435) done in 7.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 0.76 sec) dftd2_t1.inp -0.002910714182 OK ( 0.10 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.05 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.06 sec) dftd2_t4.inp -0.0278560736 OK ( 0.59 sec) dftd3_t1.inp -0.001476851988 OK ( 0.18 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.13 sec) dftd3_t3.inp -0.000215884852 OK ( 0.14 sec) dftd3src1.inp -0.02610167828 OK ( 1.32 sec) dftd3src2.inp -0.01190472346 OK ( 2.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-vdw-corr-1 (293 of 435) done in 6.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 0.70 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 2.31 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 1.34 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 1.83 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 1.77 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 1.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-4-3 (294 of 435) done in 9.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 0.97 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 1.19 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 1.11 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 1.13 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 1.04 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 1.18 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 1.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-2 (295 of 435) done in 7.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 0.72 sec) HeH-cdft-newton-fd1backward.inp -2.800993547 OK ( 0.68 sec) HeH-cdft-newton-fd2.inp -2.713200821 OK ( 0.84 sec) HeH-cdft-newton-fd1central.inp -2.763575432 OK ( 0.84 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448530242 OK ( 2.20 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 0.45 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 2.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-4-2 (296 of 435) done in 8.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 2.66 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 0.77 sec) TMC_prot_reorder.inp 4.776191085 OK ( 1.20 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 0.78 sec) TMC_PT.inp 0.5502905115 OK ( 0.76 sec) TMC_NPT.inp 4.418352709 OK ( 0.81 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 1.32 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 1.21 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 1.04 sec) TMC_sub_box.inp - OK ( 1.25 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 0.72 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 0.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/TMC/regtest (297 of 435) done in 13.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 2.93 sec) regtest-Ar-T.inp 20.83152908 OK ( 1.68 sec) regtest-Ne-S.inp 45.22846372 OK ( 1.75 sec) regtest-Ne-PPs-GAPW.inp 148.045235 OK ( 3.07 sec) regtest-Ar-re-S.inp 239.8061901 OK ( 1.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-soc (298 of 435) done in 10.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 0.71 sec) He+-noconstraint.inp -2.050079345 OK ( 0.20 sec) H-noconstraint.inp -0.4573446578 OK ( 0.21 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.16 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.19 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.17 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.20 sec) HeH-cdft-9.inp - OK ( 0.22 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.36 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.37 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.34 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.16 sec) HeH-cdft-10.inp - OK ( 0.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-2 (299 of 435) done in 3.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 1.41 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 0.97 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 1.22 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 1.79 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 1.39 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 1.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-qps (300 of 435) done in 8.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 0.99 sec) CO_xastpxhh.inp -103.602119 OK ( 2.61 sec) CO_xastpval.inp -113.2755519 OK ( 0.25 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 0.49 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 1.30 sec) CO_xes_core0.5.inp -103.5126689 OK ( 2.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-3 (301 of 435) done in 8.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 0.49 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 0.50 sec) water_colv_excl_mm.inp -12.80717763 OK ( 0.53 sec) water_colv_excl_qm.inp -12.80780864 OK ( 0.48 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.33 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 0.50 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.41 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 0.48 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 2.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/SE/regtest_2 (302 of 435) done in 5.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 0.65 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 0.58 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 1.46 sec) vib-mixed.inp:Vib_frc_const 0.1841268851 OK ( 1.46 sec) dip-mixed.inp -17.24850633 OK ( 0.39 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 6.18 sec) vib-int-mixed.inp:Vib_frc_const 0.2069515349 OK ( 6.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-1-vib (303 of 435) done in 16.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650928 OK ( 0.25 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 0.70 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 0.70 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 0.74 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 0.39 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 0.48 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 0.48 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.16 sec) H2O-32-dftb-ls-5.inp -65.15650904 OK ( 0.21 sec) H2O-32-dftb-ls-6.inp -65.15650928 OK ( 0.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dm-ls-scf-2 (304 of 435) done in 4.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 4.13 sec) bn.inp -50.59995923 OK ( 2.17 sec) BNH2-sheet.inp -13.64184838 OK ( 2.02 sec) FH-chain.strong.inp -98.6388508 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-strong (305 of 435) done in 9.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 0.64 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 0.80 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 6.51 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 2.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-gapw (306 of 435) done in 10.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 0.50 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 0.43 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.34 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.33 sec) o2_ot_refine_1.inp -31.64514797 OK ( 0.75 sec) o2_ot_refine_2.inp -31.4799628 OK ( 0.75 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 0.56 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 0.55 sec) ethylene_l1_loc.inp 40.6360164 OK ( 0.51 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-refine (307 of 435) done in 5.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782 OK ( 1.66 sec) Si_bulk8-2.inp -31.29782 OK ( 1.61 sec) Si_bulk8-3.inp -31.29782 OK ( 1.61 sec) Si_bulk8-4.inp -31.29782 OK ( 1.63 sec) Si_bulk8-5.inp -31.29782 OK ( 1.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-dft-filtermat (308 of 435) done in 8.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.25 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.15 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.15 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.22 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.18 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.17 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.23 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.16 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.15 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.18 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.16 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.15 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-9 (309 of 435) done in 2.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 0.80 sec) water-cdft-1.inp 7.980507208 OK ( 0.18 sec) water-cdft-2.inp 7.980507208 OK ( 0.20 sec) water-cdft-3.inp 7.980507208 OK ( 0.18 sec) water-cdft-4.inp 7.980507208 OK ( 0.18 sec) water-cdft-5.inp 7.980507208 OK ( 0.19 sec) water-cdft-6.inp 7.980507208 OK ( 0.18 sec) water-cdft-9.inp 9.993315307 OK ( 1.80 sec) water-cdft-7.inp 7.895327943 OK ( 0.18 sec) water-cdft-8.inp 7.980463707 OK ( 0.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-1 (310 of 435) done in 4.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.20 sec) wfn_ex2.inp -636.1263536 OK ( 1.02 sec) wfn_ex3.inp -636.1263536 OK ( 1.14 sec) wfn_ex4.inp -636.1263536 OK ( 1.26 sec) H2O-4.inp -636.0429871 OK ( 2.03 sec) LiH.inp 102436.8588 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-3 (311 of 435) done in 7.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-loc_powf run.inp 94.87436555 OK ( 12.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-loc_powf (312 of 435) done in 12.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622674 OK ( 3.11 sec) opt_basis_O_auto_gen.inp -0.09700205009 OK ( 3.24 sec) opt_basis_O_num_func.inp -0.09706589606 OK ( 3.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-mp2-opt (313 of 435) done in 9.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 1.84 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 1.89 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 1.72 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.19 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 0.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-image (314 of 435) done in 9.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.15 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.14 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.14 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.14 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.15 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.14 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.14 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.13 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.14 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.14 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.15 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.14 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-11 (315 of 435) done in 1.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-8 G87.inp -1.45433971 OK ( 1.37 sec) G87_2.inp -1.45433971 OK ( 1.42 sec) G96.inp -1.369749662 OK ( 1.37 sec) G96_ei_scale.inp -1.457680673 OK ( 1.18 sec) water.inp -2.176717912e-05 OK ( 0.50 sec) water_vel.inp 0.0003269551419 OK ( 0.52 sec) water_2.inp 0.002109871169 OK ( 0.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-8 (316 of 435) done in 6.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 2.64 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 1.86 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 2.01 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 1.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-lr (317 of 435) done in 7.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 0.54 sec) H2S-e2.inp -11.30826685 OK ( 0.52 sec) H2S-e3.inp -11.30821434 OK ( 0.58 sec) H2S-e4.inp -11.3081816 OK ( 0.97 sec) H2O-e1.inp -17.16408671 OK ( 0.51 sec) H2O-e2.inp -17.16377544 OK ( 0.32 sec) H2O-e3.inp -17.16475812 OK ( 0.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-ext (318 of 435) done in 3.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 0.34 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 0.33 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 0.59 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 0.58 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 0.20 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 0.19 sec) o2_ot_refine_3.inp -31.79349541 OK ( 0.29 sec) o2_ot_refine_4.inp -31.75046269 OK ( 0.26 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.10 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.11 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.11 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ot-refine-3 (319 of 435) done in 3.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 1.02 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 0.80 sec) diamond_gpw_extRI_kpsym.inp:M011 -8.128239211 OK ( 0.85 sec) diamond_gpw_extRI_kpsym.inp:N_special_kpoints 4 OK ( 0.85 sec) hBN_gapw_ovlp.inp -86.21359974 OK ( 1.31 sec) hBN_gapw_tc.inp -77.58814416 OK ( 1.16 sec) hBN_gapw_mix_cl_tc.inp -81.58088408 OK ( 1.48 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 0.82 sec) hBN_gpw_pbe0_kpsym.inp -11.61535281 OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-hfx-ri (320 of 435) done in 9.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/libvori test_01.inp - OK ( 4.81 sec) test_02.inp - OK ( 6.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/LIBTEST/libvori (321 of 435) done in 11.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.23 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.16 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 0.98 sec) H2-big-nimages.inp -27.80842206 OK ( 0.43 sec) H2O_grad_gpw.inp -16.99004937 OK ( 3.78 sec) H2O-6.inp -17.14603642 OK ( 0.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rma-3D (322 of 435) done in 5.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213707 OK ( 1.12 sec) si8_lsd_broy_wc_list.inp 992.1693047 OK ( 1.04 sec) si8_lsd_broy_wc_list_rst.inp 991.9475825 OK ( 1.01 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 1.00 sec) c8_kerker.inp -44.11857063 OK ( 0.23 sec) c8_pmix.inp -43.56688834 OK ( 0.23 sec) c8_pmix_gapw.inp -41.11266625 OK ( 0.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gpw-6-3 (323 of 435) done in 4.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 4.83 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 3.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-grad-numer (324 of 435) done in 8.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 1.68 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 1.68 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 1.64 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 1.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-water (325 of 435) done in 6.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.15 sec) H2O-chi-gpw-2.inp 212.696 OK ( 1.07 sec) O2-uks-chi-gpw-1.inp 102.373 OK ( 2.53 sec) O2-uks-chi-gpw-2.inp 102.367 OK ( 2.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-chi-1 (326 of 435) done in 7.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FARMING/regtest-1 farming-1.inp - OK ( 0.56 sec) farming-2.inp - OK ( 0.53 sec) farming-3.inp - OK ( 0.18 sec) farming-4.inp - OK ( 0.52 sec) farming-5.inp - OK ( 0.38 sec) farming-6.inp - OK ( 0.14 sec) farming-7.inp - OK ( 0.28 sec) farming-8.inp - OK ( 0.29 sec) farming-9.inp - OK ( 0.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FARMING/regtest-1 (327 of 435) done in 2.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 1.44 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 1.28 sec) 2gly_IT-NEB-CV-res.inp -1.798249355 OK ( 0.60 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 2.16 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8443535 OK ( 2.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-4 (328 of 435) done in 7.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 0.60 sec) langevin_regions-2.inp -34.29678092 OK ( 0.60 sec) langevin_regions-3.inp -34.28350497 OK ( 0.63 sec) langevin_regions-4.inp -34.2872733 OK ( 0.65 sec) langevin_regions-5.inp -34.36743843 OK ( 0.96 sec) langevin_regions-6.inp -34.36335813 OK ( 0.92 sec) langevin_regions-7.inp -34.3740412 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-md-lgvregion (329 of 435) done in 5.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 0.89 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 0.83 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 0.85 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 0.59 sec) acn-qmmm-re.inp -14.78831975 OK ( 0.46 sec) acn-conn-1.inp -291.8827795 OK ( 0.89 sec) wat_nacl.inp -16.69150388 OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-4 (330 of 435) done in 5.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 4.07 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 5.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sccs-1 (331 of 435) done in 9.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121339.7199 OK ( 4.75 sec) CH_grad_admm_numerical.inp -125961.6146 OK ( 4.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-admm-stress-numer (332 of 435) done in 8.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 0.77 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 0.72 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 1.45 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 0.74 sec) RPA_AXK_CH3.inp -7.177941005 OK ( 1.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa-exchange (333 of 435) done in 5.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 2.53 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 2.82 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 2.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-laplace-mp2 (334 of 435) done in 7.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 4.34 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 4.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sccs-3 (335 of 435) done in 9.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 0.74 sec) HeH-cdft-secant.inp -2.433801614 OK ( 0.95 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 1.52 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 1.54 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270786 OK ( 1.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-4-1 (336 of 435) done in 5.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 2.85 sec) CH_tpss_mp2.inp -7.570243541 OK ( 4.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-numer-meta (337 of 435) done in 7.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 4.53 sec) NO2-EPR-2.inp -0.00132302 OK ( 1.51 sec) NO2-EPR-3.inp -0.001235 OK ( 2.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-epr-2 (338 of 435) done in 8.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 3.82 sec) CH_pbe_mp2.inp -7.566477297 OK ( 3.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-numer (339 of 435) done in 7.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 0.80 sec) H2O-ADMM2.inp -16.71855685 OK ( 0.78 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 1.14 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 0.72 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-admm-type (340 of 435) done in 4.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 4.56 sec) Si-nlmos.inp 118.5296582 OK ( 3.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nlmo (341 of 435) done in 7.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-stda water_xTB.inp 0.12591628 OK ( 4.23 sec) water_xTB_2.inp 0.18681958 OK ( 2.59 sec) ch2o_tblite_oecorr.inp - OK ( 4.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-stda (342 of 435) done in 10.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 2.31 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 2.31 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 1.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rs-dhft (343 of 435) done in 5.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 0.75 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 0.44 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 0.83 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 0.30 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.27 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.28 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-hirshfeld-2 (344 of 435) done in 3.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 1.22 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 1.22 sec) H2O-vg.inp -17.17816523 OK ( 1.26 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 1.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-4 (345 of 435) done in 5.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 3.50 sec) H2O-02.inp -17.15709736 OK ( 3.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-2 (346 of 435) done in 7.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 0.55 sec) H2O-sl.inp -16.68704759 OK ( 0.72 sec) H2O-lsd-c.inp -16.68704759 OK ( 0.46 sec) H2O-lsd-sl.inp -16.68704759 OK ( 0.71 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 0.46 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hfx-2 (347 of 435) done in 3.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 2.57 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 4.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-4 (348 of 435) done in 7.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 0.77 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 0.88 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 1.59 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 0.73 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 0.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-all-electron (349 of 435) done in 4.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 2.24 sec) CH_br89_mp2.inp -6.993666589 OK ( 4.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-laplace (350 of 435) done in 6.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 2.59 sec) CH_tpss_mp2.inp -7.008734724 OK ( 4.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad-meta (351 of 435) done in 6.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 1.49 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 4.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-corr_dipm (352 of 435) done in 6.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 0.80 sec) He+-noconstraint.inp -2.050079345 OK ( 0.21 sec) H-noconstraint.inp -0.4573446578 OK ( 0.22 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.19 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.24 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.19 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-hirshfeld (353 of 435) done in 2.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 2.51 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.51 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FE/regtest-1 (354 of 435) done in 7.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 2.82 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sos-mp2-lr (355 of 435) done in 5.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 2.44 sec) CH3_GPW.inp -7.299545357 OK ( 3.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-3 (356 of 435) done in 6.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 0.55 sec) NO2-ROKS.inp -203.7783357 OK ( 0.93 sec) C-levelshift.inp -37.44694658 OK ( 0.54 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 1.33 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 0.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gapw-2 (357 of 435) done in 3.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 0.83 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.35 sec) H2-rtp.inp -0.9022396835 OK ( 0.56 sec) H2-emd.inp -0.9022400194 OK ( 0.64 sec) H2plus-emd-1.inp -0.650541654 OK ( 0.45 sec) H2plus-emd.inp -0.6404551279 OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtp-1 (358 of 435) done in 3.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 4.40 sec) CH2O_s1.inp 0.00464871385 OK ( 6.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda (359 of 435) done in 11.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 2.25 sec) CH_pbe_mp2.inp -7.494305861 OK ( 3.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-grad (360 of 435) done in 5.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.33 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.29 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.30 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.28 sec) h2o_pbe_t1.inp -16.96729858 OK ( 0.32 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.27 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mom-1 (361 of 435) done in 2.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.47 sec) test_gal21.inp -2.729695005 OK ( 3.56 sec) test_npt_ia.inp 3.35 OK ( 0.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-16 (362 of 435) done in 5.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 5.61 sec) acid_water_meta.inp -79.84585656 OK ( 1.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-meta (363 of 435) done in 6.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force-4 h2o_v01.inp:Vib_freq 402.0014087 OK ( 7.69 sec) h2o_v01.inp:Vib_frc_const 0.006556201092 OK ( 7.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-stda-force-4 (364 of 435) done in 15.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 0.50 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.45 sec) 2gly_DIIS-SD-NEB.inp -0.9269735245 OK ( 0.32 sec) 2gly_DIIS-SD-2.inp -1.064907762 OK ( 0.41 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.43 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-2 (365 of 435) done in 2.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.48 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 0.52 sec) no-gapw-issc-1.inp 241.1487821 OK ( 0.58 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.23 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 0.45 sec) he-polar-1.inp 13.6258 OK ( 0.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-spin-spin-1 (366 of 435) done in 2.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 2.34 sec) Li.inp -7.442887464 OK ( 2.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-mp2-1 (367 of 435) done in 5.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 0.93 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 0.85 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 0.88 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-1 (368 of 435) done in 3.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 1.79 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 3.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-3 (369 of 435) done in 5.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.81 sec) TMC_ana_density.inp 0.139659294 OK ( 0.70 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 0.70 sec) TMC_ana_dip_cl.inp - OK ( 0.71 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 0.69 sec) TMC_ana_all.inp 0.7681257138 OK ( 0.69 sec) TMC_ana_extend_trajectory.inp - OK ( 0.83 sec) TMC_ana_restart.inp 0.7576606992 OK ( 0.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/TMC/regtest_ana_post_proc (370 of 435) done in 5.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 1.07 sec) CH3.inp -7.292329551 OK ( 1.40 sec) CH3_svd.inp -7.292329551 OK ( 1.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-laplace-mp2-cubic (371 of 435) done in 3.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 0.57 sec) H2-ref.inp -1.118368934 OK ( 0.39 sec) opt-1.inp -455.31086 OK ( 1.18 sec) opt-2.inp -539.0414 OK ( 1.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-optbas (372 of 435) done in 3.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534623 OK ( 2.76 sec) H2O_B2PLYP.inp -76.29487275 OK ( 1.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-1 (373 of 435) done in 4.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 2.99 sec) input_shell.inp -179.0211518 OK ( 2.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-shell-pol (374 of 435) done in 5.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 3.04 sec) RI_RPA_RSE_H2_minus_chol_off.inp -0.7048410961 OK ( 4.93 sec) Cubic_RPA_RSE_H2.inp -1.169521792 OK ( 1.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-ri-rpa-rse (375 of 435) done in 9.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 0.68 sec) HeH-cdft-state-1.inp 0.04840644456 OK ( 0.86 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 0.95 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-3-1 (376 of 435) done in 2.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 5.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-almo-eda (377 of 435) done in 5.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 1.84 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.13 sec) no-gapw-nics.inp 16507.1 OK ( 0.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-3 (378 of 435) done in 3.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.37 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.21 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.20 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.18 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.21 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-pao-3 (379 of 435) done in 1.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 255423.9949 OK ( 1.60 sec) CH3_br89_mp2_numer.inp -20360.81346 OK ( 1.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-numer-laplace (380 of 435) done in 3.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as h2o.inp -17.12434837 OK ( 0.78 sec) be.inp -14.49107601 OK ( 2.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as (381 of 435) done in 3.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-qcschema h2o.inp -17.12434837 OK ( 0.82 sec) be.inp -14.49107601 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-as-qcschema (382 of 435) done in 3.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 1.93 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 1.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-2 (383 of 435) done in 3.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 3.08 sec) h2o_f02.inp -17.14073254 OK ( 2.59 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 1.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-prop (384 of 435) done in 7.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.28 sec) CH3OH_periodic.inp 2.456029 OK ( 0.20 sec) graphite.inp -1.073313 OK ( 0.25 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.22 sec) graphite_REPEAT.inp 0.006058 OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-properties/resp (385 of 435) done in 1.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 4.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sccs-2 (386 of 435) done in 4.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 76.17 sec) h2o_f13.inp -5.768600886 OK ( 78.39 sec) h2o_f14.inp -5.768600886 OK ( 78.80 sec) h2o_f18.inp -5.769047574 OK ( 3.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/xTB/regtest-stda-force (387 of 435) done in 237.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 0.52 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 0.49 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 0.45 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-1 (388 of 435) done in 1.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 1.91 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FE/regtest-3 (389 of 435) done in 3.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.17 sec) H-0.inp -0.3192583848 OK ( 0.07 sec) H2-0.inp -0.9932808812 OK ( 0.14 sec) H2.inp -0.03730516777 OK ( 0.09 sec) H2O-MNDO.inp -12.91304835 OK ( 0.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SE/regtest-3-1 (390 of 435) done in 0.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-negf-2 H28_k.inp - OK ( 3.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-negf-2 (391 of 435) done in 3.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254847.5769 OK ( 1.27 sec) CH3_tpss_mp2_numer.inp -19788.03939 OK ( 1.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-numer-meta (392 of 435) done in 2.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.612845 OK ( 1.03 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 1.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-numer (393 of 435) done in 2.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-negf-1 H28.inp - OK ( 5.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-negf-1 (394 of 435) done in 5.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.25 sec) ch2o_t02.inp 0.7122767748 OK ( 0.21 sec) ch2o_t03.inp 0.7555342178 OK ( 0.29 sec) ch2o_t04.inp 0.7187561347 OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-debug (395 of 435) done in 1.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254869.1942 OK ( 1.07 sec) CH3_tpss_mp2_an.inp -25483.05511 OK ( 1.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress-meta (396 of 435) done in 2.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 2.14 sec) he2_bug_disp.inp 144.732 OK ( 0.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-nmr-2 (397 of 435) done in 2.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.550523 OK ( 0.81 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 1.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-double-hybrid-stress (398 of 435) done in 1.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 107.2347064 OK ( 0.30 sec) driver-restart.inp 107.6965059 OK ( 0.55 sec) driver-stride.inp 107.2343389 OK ( 0.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/optimize_input/regtest-1 (399 of 435) done in 1.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.21 sec) tb_d3.inp -5.762887726 OK ( 0.25 sec) tb_d3bj.inp -5.76508212 OK ( 0.24 sec) tb_d2.inp -5.851630529 OK ( 0.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/DFTB/regtest-vdw (400 of 435) done in 0.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.20 sec) LJ10_minhop_2.inp -0.028422125 OK ( 0.14 sec) LJ10_mincrawl_1.inp -0.028422207 OK ( 0.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/SWARM/regtest-glbopt-1 (401 of 435) done in 1.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-linearscaling test-shrt.inp - OK ( 0.35 sec) w3-filter.inp -51.14051793 OK ( 0.35 sec) w3-filter-2.inp -78.3055508 OK ( 0.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-linearscaling (402 of 435) done in 0.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 0.74 sec) HeH-cdft-1.inp 0.1552195047 OK ( 0.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cdft-hirshfeld-3 (403 of 435) done in 1.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-field efield.inp - OK ( 0.14 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.003747604587 OK ( 0.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-field (404 of 435) done in 0.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-spgr copper.inp 225 OK ( 0.37 sec) quartz.inp 154 OK ( 0.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-spgr (405 of 435) done in 1.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-elpa-qr si128-elpa.inp 0.2748485038 OK ( 2.55 sec) si128-elpa-qr.inp 0.2748485038 OK ( 2.49 sec) si128-elpa-qr-unsafe.inp 0.2748485038 OK ( 2.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-elpa-qr (406 of 435) done in 7.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 0.74 sec) test_wisdom_import.inp -1.088792074 OK ( 0.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-fftw-wisdom (407 of 435) done in 1.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/TAMC/regtest dimer.inp -31.33601077 OK ( 2.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/TAMC/regtest (408 of 435) done in 2.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FE/regtest-2 (409 of 435) done in 1.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-3 bn1.inp 27 OK ( 0.35 sec) ch1.inp -12.18193778 OK ( 0.29 sec) ch2.inp -12.18193778 OK ( 0.27 sec) ch3.inp -12.18193778 OK ( 0.28 sec) cc1.inp -45.38991666 OK ( 3.61 sec) cc2.inp -45.38991685 OK ( 4.05 sec) cc3.inp -45.38991656 OK ( 4.04 sec) cc4.inp -45.38991636 OK ( 3.62 sec) cc5.inp -45.38991636 OK ( 3.89 sec) cc6.inp -45.38991636 OK ( 3.83 sec) cc7.inp:M011 -45.38991636 OK ( 3.57 sec) cc7.inp:gext 0.0700127407 OK ( 3.57 sec) cc8.inp:M011 -45.38991636 OK ( 3.78 sec) cc8.inp:gext 0.7099959941 OK ( 3.78 sec) cc9.inp -45.2700166 OK ( 1.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-kp-3 (410 of 435) done in 40.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.40 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/NEB/regtest-3 (411 of 435) done in 0.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.04 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/ATOM/regtest-libxc (412 of 435) done in 0.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 0.24 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-elpa-2 (413 of 435) done in 0.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 1.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-gw-ic-model (414 of 435) done in 1.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-wfn-restart (415 of 435) done in 0.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 1.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-sto (416 of 435) done in 1.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-spgr zro.inp 14 OK ( 0.09 sec) zro_print_atoms.inp - OK ( 0.06 sec) cell_opt_keep_volume_spacegroup.inp -16.1310777 OK ( 1.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-spgr (417 of 435) done in 1.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 0.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QMMM/QS/regtest-lrigpw (418 of 435) done in 0.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 0.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-fftw (419 of 435) done in 0.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-plumed2 water.inp -0.0002587153024 OK ( 0.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-plumed2 (420 of 435) done in 0.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 0.21 sec) H2O-6-1stage.inp -17.14603642 OK ( 0.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-elpa (421 of 435) done in 0.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-deepmd deepmd_water.inp -17.26675259 OK ( 1.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/Fist/regtest-deepmd (422 of 435) done in 1.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 0.16 sec) h2o_2.inp -16.41572765 OK ( 0.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-eht-guess (423 of 435) done in 0.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 0.53 sec) ft1.inp - OK ( 1.73 sec) ft2.inp - OK ( 2.98 sec) fl1.inp - OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-harris (424 of 435) done in 7.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-casino h2_gapw_casino.inp -1.145605561 OK ( 0.26 sec) h2_periodic_kpoints_sym_casino.inp -1.146969144 OK ( 0.23 sec) h_uks_casino.inp -0.4748566203 OK ( 0.28 sec) h2_ecp_casino.inp -1.163309061 OK ( 0.62 sec) h2_gth_casino.inp -1.154929983 OK ( 0.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-casino (425 of 435) done in 1.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 0.64 sec) Ne_ecp_rks_filename.inp - OK ( 0.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-trexio-2 (426 of 435) done in 1.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 0.55 sec) H2O-cneo-all.inp -75.79965996 OK ( 0.43 sec) H2O-cneo-gth.inp -17.07942645 OK ( 0.36 sec) Mu2S-cneo.inp -11.07849418 OK ( 0.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-cneo (427 of 435) done in 1.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FARMING/regtest-2 farming-1.inp - OK ( 5.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/FARMING/regtest-2 (428 of 435) done in 5.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-trexio diamond_kp_rks.inp - OK ( 2.27 sec) diamond_kp_sym_full.inp - OK ( 1.76 sec) h2o_pbc_uks_cart.inp - OK ( 0.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-trexio (429 of 435) done in 4.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtbse-gxac h2_pade_ft.inp 6.9239515 OK ( 4.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-rtbse-gxac (430 of 435) done in 4.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-iao ch2o.inp - OK ( 0.57 sec) gapw.inp - OK ( 0.71 sec) waterammonia.inp - OK ( 12.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-iao (431 of 435) done in 13.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-ace-gs h2o-admm-ace-gpw.inp:E_total -16.99625144 OK ( 0.72 sec) h2o-admm-ace-gpw.inp:M072 0.00423932453 OK ( 0.72 sec) h2o-admm-ace-gpw-broyden.inp:E_total -17.07694391 OK ( 0.65 sec) h2o-admm-ace-gpw-broyden.inp:M072 0.00423202737 OK ( 0.65 sec) h2o-admm-ace-gpw-kerker.inp:E_total -17.08093257 OK ( 0.62 sec) h2o-admm-ace-gpw-kerker.inp:M072 0.00421907792 OK ( 0.62 sec) h2o-exact-ace-gpaw.inp:E_total -76.29952974 OK ( 1.14 sec) h2o-exact-ace-gpaw.inp:M072 0.000144497194 OK ( 1.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-hybrid-ace-gs (432 of 435) done in 6.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-bse H2O.inp 2.1462254 OK ( 4.09 sec) H2O_W_only.inp 0.95297673 OK ( 5.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tddfpt-bse (433 of 435) done in 9.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-harris-kp cc_t01.inp -45.5044935 OK ( 1.15 sec) cc_t02.inp -45.47286951 OK ( 0.73 sec) cc_t03.inp - OK ( 4.24 sec) cc_t04.inp 161512.9805 OK ( 4.37 sec) cc_s01.inp -45.5044935 OK ( 1.08 sec) cc_s02.inp -45.47286951 OK ( 0.65 sec) cc_s03.inp - OK ( 4.17 sec) cc_s04.inp 161512.9805 OK ( 4.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-harris-kp (434 of 435) done in 20.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tdwf ala2-tdwf.inp 754.0073855 OK ( 10.19 sec) co2_4-tdpm.inp 18.42 OK ( 5.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-06-10_16-16-47/QS/regtest-tdwf (435 of 435) done in 15.29 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=78.80, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=16.98, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=11.68, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.85, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=4.72, 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 5608 Total number of tests 5608 Summary: correct: 5608 / 5608; 21min Status: OK *************************** Testing ended ****************************** ---> Removed intermediate container 37f45d428fb8 ---> e7237669e7aa Step 25/27 : WORKDIR /mnt ---> Running in bd4928310b14 ---> Removed intermediate container bd4928310b14 ---> 9c9c1007bc07 Step 26/27 : ENTRYPOINT ["/opt/cp2k/install/bin/launch"] ---> Running in 7b5d783649dc ---> Removed intermediate container 7b5d783649dc ---> b92425591211 Step 27/27 : CMD ["cp2k", "--help", "--version"] ---> Running in bfffa9b6ce43 ---> Removed intermediate container bfffa9b6ce43 ---> 3d7fcacf8d97 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 3d7fcacf8d97 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-spack-psmp-gcc13:master Pushing new image... done. #################### Running Image cp2k-spack-psmp-gcc13 #################### 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 CP2K version 2026.1 (Development Version) Source code revision cp2kflags: omp libint fftw3 libxc gauxc gauxc_mpi gauxc_onedft gauxc_host elpa parallel scalapack mpi_f08 cosma ace deepmd libxs plumed2 spglib libdftd4 dftd4_v4_2 mctc-lib tblite sirius libvori libbqb libtorch mimic libvdwxc hdf5 trexio libfci libsmeagol greenx openpmd compiler: GCC version 13.4.0 compiler options: -I /opt/cp2k/build/src/start -I /opt/cp2k/src -I /opt/cp2k/build/src -I /opt/cp2k/src/base -I /opt/cp2k/src/common -I /opt/cp2k/src/moti on -I /opt/cp2k/src/dbm -I /opt/cp2k/build/src/mod_files -I /opt/cp2 k/spack/spack/opt/spack/view/include -I /opt/cp2k/spack/spack/opt/sp ack/view/include/mctc-lib/modules -I /opt/cp2k/spack/spack/opt/spack /view/include/dftd4/GNU-13.4.0 -I /opt/cp2k/spack/spack/opt/spack/vi ew/include/multicharge/GNU-13.4.0 -I /opt/cp2k/spack/spack/opt/spack /__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_ placeholder__/__spack_path_pl/linux-zen2/deepmdkit-3.1.3-u7tbziubdog 5q2kkcv55plakgi4p646x/include -I /opt/cp2k/spack/spack/opt/spack/vie w/include/pace -I /opt/cp2k/spack/spack/opt/spack/view/include/tblit e/GNU-13.4.0 -I /opt/cp2k/spack/spack/opt/spack/view/include/toml-f/ modules -I /opt/cp2k/spack/spack/opt/spack/view/include/s-dftd3/GNU- 13.4.0 -I /opt/cp2k/spack/spack/opt/spack/view/include/sirius -I /op t/cp2k/spack/spack/opt/spack/view/include/gauxc/modules -I /opt/cp2k /spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_place holder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/mpich -5.0.1-bq43zt4gdteh3atetqazs54jdmpk4ybz/include -I /opt/cp2k/spack/s pack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__ /__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.12 .0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr/lib/python3.14/site-packages/tor ch/include -I /opt/cp2k/spack/spack/opt/spack/__spack_path_placehold er__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_p ath_pl/linux-zen2/py-torch-2.12.0-4kecgsu6gfrqqiwcu26rdmbowo6mbmrr/l ib/python3.14/site-packages/torch/include/torch/csrc/api/include -I /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_p ath_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-z en2/elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsdhx3pys/include/elpa_o penmp-2026.02.001 -I /opt/cp2k/spack/spack/opt/spack/__spack_path_pl aceholder__/__spack_path_placeholder__/__spack_path_placeholder__/__ spack_path_pl/linux-zen2/elpa-2026.02.001-ua6tcfsw2hgwkpu4fwemeeefsd hx3pys/include/elpa_openmp-2026.02.001/modules -I /opt/cp2k/spack/sp ack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/ __spack_path_placeholder__/__spack_path_pl/linux-zen2/plumed-2.10.0- ilygjilivt3b3mbb4fi5clkqd22toppk/include -I /opt/cp2k/spack/spack/op t/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spac k_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.11-w5erw53i ajtuptfsemlg7xn2mgugsy3t/include -I /opt/cp2k/spack/spack/opt/spack/ view/include/spla -I /opt/cp2k/spack/spack/opt/spack/view/include/Mi MiC -I /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__ spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/ linux-zen2/greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb/include/green X/GNU-13.4.0/common/modules -I /opt/cp2k/spack/spack/opt/spack/__spa ck_path_placeholder__/__spack_path_placeholder__/__spack_path_placeh older__/__spack_path_pl/linux-zen2/greenx-2.2-5xgdbtsx5xigyohdz7z6fh zzbo47shfb/include/greenX/GNU-13.4.0/AnalyticContinuation/modules -I /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_ path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux- zen2/greenx-2.2-5xgdbtsx5xigyohdz7z6fhzzbo47shfb/include/greenX/GNU- 13.4.0/TimeFrequency/modules -I /opt/cp2k/spack/spack/opt/spack/__sp ack_path_placeholder__/__spack_path_placeholder__/__spack_path_place holder__/__spack_path_pl/linux-zen2/libxs-20260605-wcc4qhn65keqwvu5a 7dc5kvvq2cwfxyu -I /opt/cp2k/spack/spack/opt/spack/__spack_path_plac eholder__/__spack_path_placeholder__/__spack_path_placeholder__/__sp ack_path_pl/linux-zen2/libxs-20260605-wcc4qhn65keqwvu5a7dc5kvvq2cwfx yu/include -march=znver3 -mmmx -mpopcnt -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -mavx -mavx2 -msse4a -mno-fma4 -mno-xop -mfma -mno -avx512f -mbmi -mbmi2 -maes -mpclmul -mno-avx512vl -mno-avx512bw -mn o-avx512dq -mno-avx512cd -mno-avx512er -mno-avx512pf -mno-avx512vbmi -mno-avx512ifma -mno-avx5124vnniw -mno-avx5124fmaps -mno-avx512vpop cntdq -mno-avx512vbmi2 -mno-gfni -mvpclmulqdq -mno-avx512vnni -mno-a vx512bitalg -mno-avx512bf16 -mno-avx512vp2intersect -mno-3dnow -madx -mabm -mno-cldemote -mclflushopt -mclwb -mclzero -mcx16 -mno-enqcmd -mf16c -mfsgsbase -mfxsr -mno-hle -msahf -mno-lwp -mlzcnt -mmovbe - mno-movdir64b -mno-movdiri -mno-mwaitx -mno-pconfig -mno-pku -mno-pr efetchwt1 -mprfchw -mno-ptwrite -mrdpid -mrdrnd -mrdseed -mno-rtm -m no-serialize -mno-sgx -msha -mno-shstk -mno-tbm -mno-tsxldtrk -mvaes -mno-waitpkg -mno-wbnoinvd -mxsave -mxsavec -mxsaveopt -mno-xsaves -mno-amx-tile -mno-amx-int8 -mno-amx-bf16 -mno-uintr -mno-hreset -mn o-kl -mno-widekl -mno-avxvnni -mno-avx512fp16 -mno-avxifma -mno-avxv nniint8 -mno-avxneconvert -mno-cmpccxadd -mno-amx-fp16 -mno-prefetch i -mno-raoint -mno-amx-complex --param=l1-cache-size=32 --param=l1-c ache-line-size=64 --param=l2-cache-size=512 -mtune=znver3 -g -O3 -O3 -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitializ ed -Wuse-without-only -std=f2008 -fPIE -ffree-form -fimplicit-none - fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -funrol l-loops -fopenmp -fpreprocessed -J src -fpre-include=/usr/include/fi nclude/x86_64-linux-gnu/math-vector-fortran.h EndDate: 2026-06-10 16:39:54+00:00