StartDate: 2026-02-18 14:44:59+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: e4d53b9f1ccef4809321ad919bddccd42e4beec4 CommitTime: 2026-02-18 11:45:48 +0100 CommitAuthor: SY Wang CommitSubject: PAO-ML: Pin versions of all Python packages #################### Building Image cp2k-spack-psmp-rockylinux #################### Dockerfile: /tools/docker/Dockerfile.test_spack_psmp-rockylinux Build-Path: / Build-Args: GIT_COMMIT_SHA=e4d53b9f1ccef4809321ad919bddccd42e4beec4 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 409.6MB Step 1/23 : ARG BASE_IMAGE="rockylinux:9.3" Step 2/23 : FROM "${BASE_IMAGE}" AS build_cp2k 9.3: Pulling from library/rockylinux 446f83f14b23: Already exists Digest: sha256:d7be1c094cc5845ee815d4632fe377514ee6ebcf8efaed6892889657e5ddaaa6 Status: Downloaded newer image for rockylinux:9.3 ---> 9cc24f05f309 Step 3/23 : RUN dnf -y install dnf-plugins-core && dnf --enablerepo=crb -qy install bzip2 cmake gcc gcc-c++ gcc-fortran git libtool openssl-devel patch python3.11 python3.11-devel python3.11-pip unzip wget xz zlib-devel zlib-static && dnf clean -q all ---> Running in 05bf2fdf25df Rocky Linux 9 - BaseOS 44 MB/s | 13 MB 00:00 Rocky Linux 9 - AppStream 48 MB/s | 15 MB 00:00 Rocky Linux 9 - Extras 101 kB/s | 17 kB 00:00 Last metadata expiration check: 0:00:01 ago on Wed Feb 18 14:46:15 2026. Dependencies resolved. ================================================================================ Package Arch Version Repo Size ================================================================================ Installing: dnf-plugins-core noarch 4.3.0-24.el9_7 baseos 35 k Installing dependencies: dbus-libs x86_64 1:1.12.20-8.el9 baseos 151 k python3-dateutil noarch 1:2.9.0.post0-1.el9_7 baseos 290 k python3-dbus x86_64 1.2.18-2.el9.0.1 baseos 131 k python3-dnf-plugins-core noarch 4.3.0-24.el9_7 baseos 245 k python3-six noarch 1.15.0-9.el9 baseos 36 k python3-systemd x86_64 234-19.el9 baseos 82 k Transaction Summary ================================================================================ Install 7 Packages Total download size: 970 k Installed size: 2.9 M Downloading Packages: (1/7): python3-dateutil-2.9.0.post0-1.el9_7.noa 4.0 MB/s | 290 kB 00:00 (2/7): dnf-plugins-core-4.3.0-24.el9_7.noarch.r 465 kB/s | 35 kB 00:00 (3/7): dbus-libs-1.12.20-8.el9.x86_64.rpm 1.9 MB/s | 151 kB 00:00 (4/7): python3-dbus-1.2.18-2.el9.0.1.x86_64.rpm 13 MB/s | 131 kB 00:00 (5/7): python3-six-1.15.0-9.el9.noarch.rpm 4.2 MB/s | 36 kB 00:00 (6/7): python3-dnf-plugins-core-4.3.0-24.el9_7. 15 MB/s | 245 kB 00:00 (7/7): python3-systemd-234-19.el9.x86_64.rpm 7.5 MB/s | 82 kB 00:00 -------------------------------------------------------------------------------- Total 5.6 MB/s | 970 kB 00:00 Rocky Linux 9 - BaseOS 1.7 MB/s | 1.7 kB 00:00 Importing GPG key 0x350D275D: Userid : "Rocky Enterprise Software Foundation - Release key 2022 " Fingerprint: 21CB 256A E16F C54C 6E65 2949 702D 426D 350D 275D From : /etc/pki/rpm-gpg/RPM-GPG-KEY-Rocky-9 Key imported successfully Running transaction check Transaction check succeeded. Running transaction test Transaction test succeeded. Running transaction Preparing : 1/1 Installing : python3-systemd-234-19.el9.x86_64 1/7 Installing : python3-six-1.15.0-9.el9.noarch 2/7 Installing : python3-dateutil-1:2.9.0.post0-1.el9_7.noarch 3/7 Installing : dbus-libs-1:1.12.20-8.el9.x86_64 4/7 Installing : python3-dbus-1.2.18-2.el9.0.1.x86_64 5/7 Installing : python3-dnf-plugins-core-4.3.0-24.el9_7.noarch 6/7 Installing : dnf-plugins-core-4.3.0-24.el9_7.noarch 7/7 Running scriptlet: dnf-plugins-core-4.3.0-24.el9_7.noarch 7/7 Verifying : dbus-libs-1:1.12.20-8.el9.x86_64 1/7 Verifying : dnf-plugins-core-4.3.0-24.el9_7.noarch 2/7 Verifying : python3-dateutil-1:2.9.0.post0-1.el9_7.noarch 3/7 Verifying : python3-dbus-1.2.18-2.el9.0.1.x86_64 4/7 Verifying : python3-dnf-plugins-core-4.3.0-24.el9_7.noarch 5/7 Verifying : python3-six-1.15.0-9.el9.noarch 6/7 Verifying : python3-systemd-234-19.el9.x86_64 7/7 Installed: dbus-libs-1:1.12.20-8.el9.x86_64 dnf-plugins-core-4.3.0-24.el9_7.noarch python3-dateutil-1:2.9.0.post0-1.el9_7.noarch python3-dbus-1.2.18-2.el9.0.1.x86_64 python3-dnf-plugins-core-4.3.0-24.el9_7.noarch python3-six-1.15.0-9.el9.noarch python3-systemd-234-19.el9.x86_64 Complete! Upgraded: glibc-2.34-231.el9_7.2.x86_64 glibc-common-2.34-231.el9_7.2.x86_64 glibc-minimal-langpack-2.34-231.el9_7.2.x86_64 libgcc-11.5.0-11.el9.x86_64 libgomp-11.5.0-11.el9.x86_64 libstdc++-11.5.0-11.el9.x86_64 ncurses-base-6.2-12.20210508.el9.noarch ncurses-libs-6.2-12.20210508.el9.x86_64 openssl-1:3.5.1-7.el9_7.x86_64 openssl-libs-1:3.5.1-7.el9_7.x86_64 Installed: autoconf-2.69-41.el9.noarch automake-1.16.2-8.el9.noarch bzip2-1.0.8-10.el9_5.x86_64 cmake-3.26.5-3.el9_7.x86_64 cmake-data-3.26.5-3.el9_7.noarch cmake-filesystem-3.26.5-3.el9_7.x86_64 cpp-11.5.0-11.el9.x86_64 ed-1.14.2-12.el9.x86_64 emacs-filesystem-1:27.2-18.el9.noarch gcc-11.5.0-11.el9.x86_64 gcc-c++-11.5.0-11.el9.x86_64 gcc-gfortran-11.5.0-11.el9.x86_64 git-2.47.3-1.el9_6.x86_64 git-core-2.47.3-1.el9_6.x86_64 git-core-doc-2.47.3-1.el9_6.noarch glibc-devel-2.34-231.el9_7.2.x86_64 glibc-headers-2.34-231.el9_7.2.x86_64 groff-base-1.22.4-10.el9.0.1.x86_64 info-6.7-15.el9.x86_64 kernel-headers-5.14.0-611.30.1.el9_7.x86_64 libcbor-0.7.0-5.el9.x86_64 libedit-3.1-38.20210216cvs.el9.x86_64 libfido2-1.13.0-2.el9.x86_64 libgfortran-11.5.0-11.el9.x86_64 libmpc-1.2.1-4.el9.x86_64 libnsl2-2.0.0-1.el9.0.1.x86_64 libpkgconf-1.7.3-10.el9.x86_64 libpsl-0.21.1-5.el9.x86_64 libquadmath-11.5.0-11.el9.x86_64 libquadmath-devel-11.5.0-11.el9.x86_64 libstdc++-devel-11.5.0-11.el9.x86_64 libtirpc-1.3.3-9.el9.x86_64 libtool-2.4.6-46.el9.x86_64 libuv-1:1.42.0-2.el9_4.x86_64 libxcrypt-compat-4.4.18-3.el9.x86_64 libxcrypt-devel-4.4.18-3.el9.x86_64 m4-1.4.19-1.el9.x86_64 make-1:4.3-8.el9.x86_64 mpdecimal-2.5.1-3.el9.x86_64 ncurses-6.2-12.20210508.el9.x86_64 openssh-8.7p1-47.el9_7.rocky.0.1.x86_64 openssh-clients-8.7p1-47.el9_7.rocky.0.1.x86_64 openssl-devel-1:3.5.1-7.el9_7.x86_64 openssl-fips-provider-1:3.5.1-7.el9_7.x86_64 patch-2.7.6-16.el9.x86_64 perl-AutoLoader-5.74-481.1.el9_6.noarch perl-B-1.80-481.1.el9_6.x86_64 perl-Carp-1.50-460.el9.0.1.noarch perl-Class-Struct-0.66-481.1.el9_6.noarch perl-Data-Dumper-2.174-462.el9.x86_64 perl-Digest-1.19-4.el9.0.1.noarch perl-Digest-MD5-2.58-4.el9.x86_64 perl-DynaLoader-1.47-481.1.el9_6.x86_64 perl-Encode-4:3.08-462.el9.x86_64 perl-Errno-1.30-481.1.el9_6.x86_64 perl-Error-1:0.17029-7.el9.0.1.noarch perl-Exporter-5.74-461.el9.noarch perl-Fcntl-1.13-481.1.el9_6.x86_64 perl-File-Basename-2.85-481.1.el9_6.noarch perl-File-Compare-1.100.600-481.1.el9_6.noarch perl-File-Copy-2.34-481.1.el9_6.noarch perl-File-Find-1.37-481.1.el9_6.noarch perl-File-Path-2.18-4.el9.noarch perl-File-Temp-1:0.231.100-4.el9.noarch perl-File-stat-1.09-481.1.el9_6.noarch perl-FileHandle-2.03-481.1.el9_6.noarch perl-Getopt-Long-1:2.52-4.el9.noarch perl-Getopt-Std-1.12-481.1.el9_6.noarch perl-Git-2.47.3-1.el9_6.noarch perl-HTTP-Tiny-0.076-462.el9.noarch perl-IO-1.43-481.1.el9_6.x86_64 perl-IO-Socket-IP-0.41-5.el9.noarch perl-IO-Socket-SSL-2.073-2.el9.noarch perl-IPC-Open3-1.21-481.1.el9_6.noarch perl-MIME-Base64-3.16-4.el9.x86_64 perl-Mozilla-CA-20200520-6.el9.noarch perl-NDBM_File-1.15-481.1.el9_6.x86_64 perl-Net-SSLeay-1.94-3.el9.x86_64 perl-POSIX-1.94-481.1.el9_6.x86_64 perl-PathTools-3.78-461.el9.x86_64 perl-Pod-Escapes-1:1.07-460.el9.0.1.noarch perl-Pod-Perldoc-3.28.01-461.el9.noarch perl-Pod-Simple-1:3.42-4.el9.noarch perl-Pod-Usage-4:2.01-4.el9.noarch perl-Scalar-List-Utils-4:1.56-462.el9.x86_64 perl-SelectSaver-1.02-481.1.el9_6.noarch perl-Socket-4:2.031-4.el9.x86_64 perl-Storable-1:3.21-460.el9.x86_64 perl-Symbol-1.08-481.1.el9_6.noarch perl-Term-ANSIColor-5.01-461.el9.0.1.noarch perl-Term-Cap-1.17-460.el9.0.1.noarch perl-TermReadKey-2.38-11.el9.x86_64 perl-Text-ParseWords-3.30-460.el9.noarch perl-Text-Tabs+Wrap-2013.0523-460.el9.0.1.noarch perl-Thread-Queue-3.14-460.el9.0.1.noarch perl-Time-Local-2:1.300-7.el9.noarch perl-URI-5.09-3.el9.0.1.noarch perl-base-2.27-481.1.el9_6.noarch perl-constant-1.33-461.el9.0.1.noarch perl-if-0.60.800-481.1.el9_6.noarch perl-interpreter-4:5.32.1-481.1.el9_6.x86_64 perl-lib-0.65-481.1.el9_6.x86_64 perl-libnet-3.13-4.el9.noarch perl-libs-4:5.32.1-481.1.el9_6.x86_64 perl-mro-1.23-481.1.el9_6.x86_64 perl-overload-1.31-481.1.el9_6.noarch perl-overloading-0.02-481.1.el9_6.noarch perl-parent-1:0.238-460.el9.noarch perl-podlators-1:4.14-460.el9.0.1.noarch perl-subs-1.03-481.1.el9_6.noarch perl-threads-1:2.25-460.el9.x86_64 perl-threads-shared-1.61-460.el9.0.1.x86_64 perl-vars-1.05-481.1.el9_6.noarch pkgconf-1.7.3-10.el9.x86_64 pkgconf-m4-1.7.3-10.el9.noarch pkgconf-pkg-config-1.7.3-10.el9.x86_64 publicsuffix-list-dafsa-20210518-3.el9.noarch python3.11-3.11.13-5.el9_7.x86_64 python3.11-devel-3.11.13-5.el9_7.x86_64 python3.11-libs-3.11.13-5.el9_7.x86_64 python3.11-pip-22.3.1-6.el9.noarch python3.11-pip-wheel-22.3.1-6.el9.noarch python3.11-setuptools-65.5.1-5.el9.noarch python3.11-setuptools-wheel-65.5.1-5.el9.noarch unzip-6.0-59.el9.x86_64 vim-filesystem-2:8.2.2637-23.el9_7.noarch wget-1.21.1-8.el9_4.x86_64 xz-5.2.5-8.el9_0.x86_64 zlib-devel-1.2.11-40.el9.x86_64 zlib-static-1.2.11-40.el9.x86_64 ---> Removed intermediate container 05bf2fdf25df ---> ef7fee161d91 Step 4/23 : RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2 ---> Running in 5c278e1837ed ---> Removed intermediate container 5c278e1837ed ---> 1ee1dac5234c Step 5/23 : ARG SPACK_CACHE="s3://spack-cache --s3-endpoint-url=http://localhost:9000" ---> Running in d4029dfa1ce2 ---> Removed intermediate container d4029dfa1ce2 ---> 48e87de99c57 Step 6/23 : WORKDIR /opt ---> Running in 4e29f9226800 ---> Removed intermediate container 4e29f9226800 ---> d7583073f319 Step 7/23 : COPY . cp2k/ ---> b6c320063a19 Step 8/23 : WORKDIR /opt/cp2k ---> Running in 1b6fc40d4a06 ---> Removed intermediate container 1b6fc40d4a06 ---> 397786bfa6f3 Step 9/23 : RUN ./make_cp2k.sh -bd_only -cv psmp -gpu none -gv 11 -mpi mpich -ue -df libxsmm -ef openpmd ---> Running in 8c32a9884741 make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion INFO: Using bash version 5.1.8(1)-release INFO: Found Python 3.11.13 BUILD_DEPS = always BUILD_DEPS_ONLY = yes CMAKE_BUILD_TYPE = Release CP2K_VERSION = psmp CRAY = no DISABLE_LOCAL_CACHE = no GCC_VERSION = 11 GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PROCS = 32 (processes) REBUILD_CP2K = no RUN_TEST = no 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_LIBXSMM=OFF -DCP2K_USE_OPENPMD=ON 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 local spack cache The newest GCC compiler version found by spack is gcc@11.5.0 # 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: 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" - "+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 # ScaLAPACK, LAPACK, BLAS blas: require: - openblas lapack: require: - openblas libxsmm: require: - "blas=default" openblas: require: - "+fortran" - "threads=openmp" - "build_system=makefile" scalapack: require: - netlib-scalapack # Libraries needed by CP2K adios2: require: - "~bzip2" cosma: require: - "+scalapack" dbcsr: require: - "~examples" - "+openmp" - "smm=blas" deepmdkit: require: - "+pytorch" dla-future: require: - "+scalapack" elpa: require: - "+openmp" fftw: require: - "+openmp" hdf5: require: - "+fortran" libfabric: require: - "~cuda" # - "fabrics=cxi" libint: require: - "+fortran" - "tune=cp2k-lmax-5" 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: 89e70e65e55b27552f6ac07df2970e62adb9b3e2 # 2026-02-13 specs: # Build tools - "cmake@3.27:" # - "cray-mpich@8.1.30" - "gcc@11" - "gmake@4.2:" - "mpich@4.3.2" - "ninja@1.10:" # - "openmpi@5.0.9" - "python@3.11:" # CP2K - "adios2@2.11.0" - "cosma@2.7.0" - "dbcsr@2.9.1" - "deepmdkit@3.1.2" - "dftd4@3.7.0" - "dla-future@0.10.0" - "dla-future-fortran@0.5.0" - "elpa@2025.06.001" - "fftw@3.3.10" - "greenx@2.2" - "hdf5@1.14.6" - "libfabric@2.4.0" - "libint@2.11.2" - "libsmeagol@1.2" - "libvdwxc@0.5.0" - "libvori@220621" - "libxc@7.0.0" # - "libxsmm@1.17-cp2k" - "mimic-mcl@3.0.0" - "netlib-scalapack@2.2.2" - "openblas@0.3.31" - "openpmd-api@0.17.0" - "pace@2025.12.4" - "pexsi@2.0.0" - "plumed@2.10.0" - "py-torch@2.10.0" - "sirius@7.10.0" - "spfft@1.1.1" - "spglib@2.7.0" - "spla@1.6.1" - "tblite@0.5.0" - "trexio@2.5.0" view: default: root: /opt/cp2k/spack/spack/opt/spack/view exclude: # Exclude gcc-runtime to avoid adding a copy of libgomp.so to the view - gcc-runtime 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@2.69 automake@1.16.2 binutils@2.35.2 cmake@3.26.5 coreutils@8.32 curl@7.76.1 findutils@4.8.0 gawk@5.1.0 git@2.47.3 gmake@4.3 groff@1.22.4 libtool@2.4.6 m4@1.4.19 openssh@8.7p1 openssl@3.5.1 perl@5.32.1 pkgconf@1.7.3 python@3.11.13 python@3.11.13 sed@4.8 tar@1.34 zlib@1.2.11 ==> Fetching https://ghcr.io/v2/spack/bootstrap-buildcache-v2.2/blobs/sha256:a0d9405b0c21045176e0384407642a0cb10ffcc283aec2a65a00a08072de2013 ==> Fetching https://ghcr.io/v2/spack/bootstrap-buildcache-v2.2/blobs/sha256:f2be487604f0b436ec982b38a7d931c5b4de4101c864cd63737b1c0463f3a8f1 ==> Installing "clingo-bootstrap@=spack~apps~docs+ipo+optimized+python+static_libstdcpp build_system=cmake build_type=Release commit=2a025667090d71b2c9dce60fe924feb6bde8f667 generator=make patches:=bebb819,ec99431 platform=linux os=centos7 target=x86_64" from a buildcache ==> Concretized 37 specs: - ohqzq3i adios2@2.11.0~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+xrootd+zfp build_system=cmake build_type=Release generator=make patches:=c721484 platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - bvu6kbb ^c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 2ezxvcf ^lizard@2.1 build_system=makefile platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 2ivfye5 ^lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - j5q737f ^snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - hrazqrc ^zstd@1.5.7~ipo~programs build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - zhafoux ^compiler-wrapper@1.0 build_system=generic platform=linux os=rocky9 target=zen2 - 6bt7kpq ^gcc-runtime@11.5.0 build_system=generic platform=linux os=rocky9 target=zen2 [e] ppxsf4c ^glibc@2.34 build_system=autotools platform=linux os=rocky9 target=x86_64 - 2pe2zp5 ^libcatalyst@2.0.0~fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - 3sqaozj ^conduit@0.9.5~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=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - dyonj5a ^libffi@3.5.2 build_system=autotools platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - woiuvlx ^libpng@1.6.55~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - buvabgk ^mgard@1.6.0~cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release generator=make patches:=1c64ad2 platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - 4vnatzn ^libarchive@3.8.5+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - yprhleq ^libiconv@1.18 build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - djiwncn ^lzo@2.10 build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 [e] oqy6swz ^sed@4.8 build_system=autotools platform=linux os=rocky9 target=x86_64 [e] vvmpbl2 ^pkgconf@1.7.3 build_system=autotools platform=linux os=rocky9 target=x86_64 - eitqn55 ^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=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - smv56uk ^xrootd@5.9.1~client_only~davix+ec+http~ipo~krb5~python+readline~scitokens-cpp build_system=cmake build_type=Release cxxstd=17 generator=make patches:=0d03eed platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - kht6ihf ^bzip2@1.0.8~debug+pic+shared build_system=generic platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - izchpo7 ^isa-l@2.31.1 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - ps7xs26 ^nasm@2.16.03 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - pkazviv ^yasm@1.3.0 build_system=autotools patches:=8e0d7a1 platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 4csbtem ^json-c@0.18~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - mrnaqet ^libxcrypt@4.4.38~obsolete_api build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 [e] hdrsoeu ^openssl@3.5.1~docs+shared build_system=generic certs=mozilla platform=linux os=rocky9 target=x86_64 - swcncru ^readline@8.3 build_system=autotools patches:=21f0a03 platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - fvgfg43 ^util-linux-uuid@2.41 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - mcpmdsx ^xz@5.6.3+pic build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - jyl4jbk ^zfp@0.5.5~aligned~c~cuda~fasthash~fortran~ipo+openmp~profile~python+shared~strided~twoway+utilities bsws=64 build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - jgcko75 cmake@3.31.11~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - no45ipr ^curl@8.18.0~gssapi~ipo~ldap~libidn2~librtmp~libssh~libssh2+nghttp2 build_system=cmake build_type=Release generator=make libs:=shared,static tls:=openssl platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 [e] dl5m32a ^cmake@3.26.5~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=rocky9 target=x86_64 - 5m6m66x ^nghttp2@1.67.1 build_system=autotools platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - qmifz3w ^ncurses@6.5-20250705~symlinks+termlib abi=none build_system=autotools patches:=7a351bc platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 [e] zg3d35u ^zlib@1.2.11+optimize+pic+shared build_system=makefile platform=linux os=rocky9 target=x86_64 - qkjmawk cosma@2.7.0~apps~cuda~gpu_direct~ipo~profiling~rocm+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - 45wro2s 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^jonquil@0.3.0~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %fortran=gcc@11.5.0 - 235obry ^multicharge@0.3.1~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 - hhvcpq7 dla-future@0.10.0~cuda~doc~hdf5~ipo~miniapps~mpi_gpu_aware~rocm+scalapack+shared build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - nlxugzs ^blaspp@2025.05.28~cuda~ipo+openmp~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - i6vl37m ^lapackpp@2025.05.28~cuda~ipo~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - 62q3z2u ^pika@0.34.0~apex~cuda~examples~generic_coroutines~ipo+mpi~rocm~sanitizers+shared~stdexec~tracy~valgrind build_system=cmake build_type=Release cxxstd=17 generator=ninja malloc=mimalloc platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - rrr54t7 ^mimalloc@3.2.7~build_tests~debug_full~ipo~local_dynamic_tls+override+padding~secure~see_asm~show_errors~skip_collect_on_exit~use_cxx~xmalloc build_system=cmake build_type=Release generator=make libs:=object,shared,static platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - ywodurr ^spdlog@1.15.0~ipo+shared build_system=cmake build_type=Release cxxstd=14 generator=make patches:=5ed92f4,fd4cbb1,fdc325d platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - aptqc7t ^umpire@2025.09.0~asan~backtrace+c~cuda~dev_benchmarks~device_alloc~deviceconst~examples+fmt_header_only~fortran~ipc_shmem~ipo+mpi~mpi3_shmem~numa~omptarget+openmp~rocm~sanitizer_tests+shared~sqlite_experimental~tools~werror build_system=cmake build_type=Release commit=6b0ea9edbbbc741c8a429768d946549cd3bd7d33 generator=make tests=none platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - ps3lugs ^blt@0.7.1 build_system=generic patches:=116702b platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - ukdwjzk ^camp@2025.09.2~cuda~ipo~omptarget+openmp~rocm~sycl~tests build_system=cmake build_type=Release commit=4070ce93a802849d61037310a87c50cc24c9e498 generator=make platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - 2jjcbm6 dla-future-fortran@0.5.0~ipo+shared~test build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - ra4uspi elpa@2025.06.001~autotune~cuda+mpi+openmp~rocm build_system=autotools platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 [e] 2bvk3xl ^libtool@2.4.6 build_system=autotools platform=linux os=rocky9 target=x86_64 - ddtbne6 fftw@3.3.10+mpi+openmp~pfft_patches+shared build_system=autotools patches:=872cff9 precision:=double,float platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 [e] dal6re4 gcc@11.5.0+binutils+bootstrap~graphite+libsanitizer~nvptx~piclibs~profiled~strip build_system=autotools 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tune=cp2k-lmax-5 platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 [e] j7c4qyw ^autoconf@2.69 build_system=autotools platform=linux os=rocky9 target=x86_64 [e] xr5akma ^automake@1.16.2 build_system=autotools platform=linux os=rocky9 target=x86_64 - ijzpfu7 ^boost@1.86.0~atomic~charconv~chrono~clanglibcpp~cobalt~container~context~contract~coroutine~date_time~debug~exception~fiber~filesystem~graph~graph_parallel~icu~iostreams~json~locale~log~math+mpi~mqtt5+multithreaded~nowide~numpy+pic~program_options~python~random~regex~serialization+shared~signals2~singlethreaded~stacktrace~system~taggedlayout~test~thread~timer~type_erasure~url~versionedlayout~wave build_system=generic cxxstd=17 patches:=a440f96 visibility=hidden platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - loemlox libsmeagol@1.2 build_system=makefile commit=fefed1bb4fceca584c3014debb169e8ed4ce1289 platform=linux os=rocky9 target=zen2 %fortran=gcc@11.5.0 - kf2qnmr libvdwxc@0.5.0+mpi~pfft build_system=autotools patches:=b1818ef platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 - hcgtdwo libvori@220621~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - o6jhsob libxc@7.0.0~cuda+fhc+fortran~ipo+kxc~lxc+shared build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 - 5x3kh7i ^perl@5.42.0+cpanm+opcode+open+shared+threads build_system=generic platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 763j7qd ^berkeley-db@18.1.40+cxx~docs+stl build_system=autotools patches:=26090f4,b231fcc platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - xnflitp ^gdbm@1.25 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - n46azdx mimic-mcl@3.0.0~coverage+fortran~ipo+mpi_f08+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - zhgyy5i mpich@4.3.2~argobots~cuda+fortran+hwloc+hydra~level_zero+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath~xpmem build_system=autotools datatype-engine=auto device=ch4 netmod=ofi pmi=default platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 [e] bu33a5p ^findutils@4.8.0 build_system=autotools platform=linux os=rocky9 target=x86_64 - plq3pfy ^hwloc@2.12.2~cairo~cuda~gl~level_zero~libudev+libxml2~nvml~opencl+pci~rocm build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - k2nh4zj ^libpciaccess@0.17 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 677javo ^util-macros@1.20.1 build_system=autotools platform=linux os=rocky9 target=zen2 - xc2rnhi ^libxml2@2.15.1~ipo+pic~python+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - jpljgwi ^yaksa@0.4~cuda~level_zero~rocm build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 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build_type=Release cxx_std=17 generator=make platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - tth633b pace@2025.12.4~ipo+pic~shared build_system=cmake build_type=Release commit=8d0483447e94d17e01cbc1826a88cae1d8c3aab6 generator=make platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - mqn4nff ^cnpy@master~ipo build_system=cmake build_type=Release commit=4e8810b1a8637695171ed346ce68f6984e585ef4 generator=make platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - eovtczi ^yaml-cpp@0.8.0~ipo+pic+shared~tests build_system=cmake build_type=Release generator=make patches:=0bb42be platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - jwyxaei pexsi@2.0.0+fortran~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - pvm6asi ^parmetis@4.0.3~gdb~int64~ipo+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - q3eenxu ^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=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - xuqgnf5 ^superlu-dist@7.2.0~cuda~int64~ipo+openmp+parmetis~rocm+shared build_system=cmake build_type=Release generator=make patches:=8da9e21 platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - sk7btd7 plumed@2.10.0+gsl~metatomic+mpi~pytorch+shared arrayfire=none build_system=autotools optional_modules:=all patches:=d4d2b6a platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - 6speorb ^gsl@2.8~external-cblas+pic+shared build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 [e] 45vqpiv ^m4@1.4.19+sigsegv build_system=autotools platform=linux os=rocky9 target=x86_64 - rxfoalc ^py-cython@3.2.3 build_system=python_pip platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - vymmaiv py-torch@2.10.0~caffe2~cuda~custom-protobuf~debug~distributed+fbgemm~kineto~metal~mkldnn+nnpack+numa+numpy+openmp+qnnpack~rocm~test~valgrind+xnnpack build_system=python_pip commit=449b1768410104d3ed79d3bcfe4ba1d65c7f22c0 patches:=f4cd8de platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - o4deo4k ^binutils@2.45.1~debuginfod~gas~gprofng~headers~interwork~ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs:=shared,static platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - k5hj5db ^diffutils@3.12 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - eninl6k ^cpuinfo@2025-11-14~ipo build_system=cmake build_type=Release commit=f858c30bcb16f8effd5ff46996f0514539e17abc generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - ksgxrpe ^eigen@5.0.1~blas~ipo~lapack~nightly~rocm build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - ooqmgkw ^fp16@2020-05-14~ipo build_system=cmake build_type=Release commit=4dfe081cf6bcd15db339cf2680b9281b8451eeb3 generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - nhjsyou ^fxdiv@2020-04-17~ipo build_system=cmake build_type=Release commit=b408327ac2a15ec3e43352421954f5b1967701d1 generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - vyznohw ^numactl@2.0.19 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - bohpmid ^nvtx@3.3.0+python build_system=generic patches:=8f82f00 platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - pxadrgi ^protobuf@3.13.0~ipo+shared build_system=cmake build_type=Release generator=make patches:=9b6dcfa platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - znb2lr5 ^psimd@2020-05-17~ipo build_system=cmake build_type=Release commit=072586a71b55b7f8c584153d223e95687148a900 generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - anmlrk4 ^pthreadpool@2023-08-29~ipo build_system=cmake build_type=Release commit=4fe0e1e183925bf8cfa6aae24237e724a96479b8 generator=ninja platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - rqlorjw ^py-filelock@3.19.1 build_system=python_pip platform=linux os=rocky9 target=zen2 - vjan7so ^py-hatch-vcs@0.5.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - 3w2biyv ^py-hatchling@1.27.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - t6t4fyt ^py-pathspec@0.12.1 build_system=python_pip platform=linux os=rocky9 target=zen2 - gcrwzw3 ^py-pluggy@1.6.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - gjcpko7 ^py-trove-classifiers@2025.9.11.17 build_system=python_pip platform=linux os=rocky9 target=zen2 - eqkxwqf ^py-calver@2025.10.20 build_system=python_pip platform=linux os=rocky9 target=zen2 - o3x7bxl ^py-fsspec@2025.9.0~http build_system=python_pip platform=linux os=rocky9 target=zen2 - 7d72euk ^py-jinja2@3.1.6~i18n build_system=python_pip platform=linux os=rocky9 target=zen2 - yil4tja ^py-flit-core@3.12.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - q6puiqx ^py-markupsafe@3.0.2 build_system=python_pip platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - 42bw6xr ^py-networkx@2.7.1+default~extra build_system=python_pip platform=linux os=rocky9 target=zen2 - 6v7rs7y ^py-numpy@1.26.4 build_system=python_pip patches:=873745d platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - mszmeu7 ^py-meson-python@0.19.0 build_system=python_pip platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - fzswdfs ^py-pyproject-metadata@0.11.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - 7aw5ein ^py-packaging@26.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - 7wpmq73 ^py-pip@25.1.1 build_system=generic platform=linux os=rocky9 target=zen2 - mfcc7vh ^py-protobuf@3.13.0 build_system=python_pip platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - zdqypm5 ^py-pybind11@3.0.1+ipo build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - zdh75qn ^py-scikit-build-core@0.11.5~pyproject build_system=python_pip platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - ahjkgrg ^py-pyyaml@6.0.3+libyaml build_system=python_pip platform=linux os=rocky9 target=zen2 - guqagw4 ^libyaml@0.2.5 build_system=autotools platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 - rvec43k ^py-requests@2.32.5~socks build_system=python_pip platform=linux os=rocky9 target=zen2 - w4eaamy ^py-certifi@2026.1.4 build_system=python_pip platform=linux os=rocky9 target=zen2 - ew7gymc ^py-charset-normalizer@3.4.4 build_system=python_pip platform=linux os=rocky9 target=zen2 - e6vru5k ^py-idna@3.10 build_system=python_pip platform=linux os=rocky9 target=zen2 - zitqcn5 ^py-urllib3@2.6.3~brotli~socks build_system=python_pip platform=linux os=rocky9 target=zen2 - cdrmsxs ^py-setuptools@79.0.1 build_system=generic platform=linux os=rocky9 target=zen2 - sumwvtz ^py-six@1.17.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - dh7khbk ^py-sympy@1.14.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - ztpiiut ^py-mpmath@1.3.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - 6l6a5ib ^py-tqdm@4.67.1~notebook~telegram build_system=python_pip platform=linux os=rocky9 target=zen2 - iw4f2d7 ^py-setuptools-scm@8.2.1+toml build_system=python_pip platform=linux os=rocky9 target=zen2 [e] xtqvprv ^git@2.47.3+man+nls+perl+subtree~tcltk build_system=autotools platform=linux os=rocky9 target=x86_64 - jf7itnw ^py-typing-extensions@4.15.0 build_system=python_pip platform=linux os=rocky9 target=zen2 - u4op4te ^py-wheel@0.45.1 build_system=generic platform=linux os=rocky9 target=zen2 - zbzmnf2 ^python-venv@1.0 build_system=generic platform=linux os=rocky9 target=zen2 - wumutvj ^sleef@3.8~ipo build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 %c=gcc@11.5.0 [e] a2vqssz python@3.11.13+bz2+crypt+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~static~tests~tkinter+uuid+zlib build_system=generic platform=linux os=rocky9 target=x86_64 - 6ej6aaq sirius@7.10.0~apps~cuda+dftd3~dftd4+dlaf+elpa+fortran~ipo~magma+memory_pool~nlcglib~nvtx+openmp+profiler+pugixml~python~rocm+scalapack+shared~single_precision~tests~vcsqnm+vdwxc~wannier90 build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - 7wjvhu2 ^fmt@11.0.2~ipo+pic~shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - goebcjz ^pugixml@1.14~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %cxx=gcc@11.5.0 - rvbv6d6 ^simple-dftd3@1.2.1~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 - 2jw7mef ^mstore@0.3.0~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 - pjve7xb ^toml-f@0.4.2~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %fortran=gcc@11.5.0 - bgpq4yj 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=rocky9 target=zen2 %c,cxx=gcc@11.5.0 - uc43ato spglib@2.7.0+fortran~ipo+openmp+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - bezjnad spla@1.6.1~cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,cxx,fortran=gcc@11.5.0 - ddf7f5a tblite@0.5.0~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 - gsi7dyz ^meson@1.8.5 build_system=python_pip patches:=0f0b1bd platform=linux os=rocky9 target=zen2 - n5a47r6 trexio@2.5.0+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 %c,fortran=gcc@11.5.0 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /2bvk3xlwwso6ituh4ed4uhux2pc3wlmn # libtool@2.4.6 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external libtool-2.4.6-2bvk3xlwwso6ituh4ed4uhux2pc3wlmn) ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /xr5akmavwp44q2lol4o6lfrrgebfgxp2 # automake@1.16.2 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external automake-1.16.2-xr5akmavwp44q2lol4o6lfrrgebfgxp2) ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /oqy6swzmh6yzw2fh3dvqmdkjs4krr6wa # sed@4.8 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external sed-4.8-oqy6swzmh6yzw2fh3dvqmdkjs4krr6wa) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /dal6re4x6sr3jojwqoydhekltubyousq # gcc@11.5.0+binutils+bootstrap~graphite+libsanitizer~nvptx~piclibs~profiled~strip build_system=autotools build_type=RelWithDebInfo languages:='c,c++,fortran' platform=linux os=rocky9 target=x86_64 [+] /usr (external gcc-11.5.0-dal6re4x6sr3jojwqoydhekltubyousq) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /a2vqsszupqq2k4ftijgkmk33epuhl5uf # python@3.11.13+bz2+crypt+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~static~tests~tkinter+uuid+zlib build_system=generic platform=linux os=rocky9 target=x86_64 [+] /opt/cp2k/spack/venv (external python-3.11.13-a2vqsszupqq2k4ftijgkmk33epuhl5uf) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ppxsf4c5ax7naeut7rm3c2gcwjll2gqi # glibc@2.34 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external glibc-2.34-ppxsf4c5ax7naeut7rm3c2gcwjll2gqi) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /dl5m32asral4td7c42xollseaiziekh6 # cmake@3.26.5~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=rocky9 target=x86_64 [+] /usr (external cmake-3.26.5-dl5m32asral4td7c42xollseaiziekh6) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /bu33a5pbr4wfiq72v75ut6xkhoc73kc7 # findutils@4.8.0 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external findutils-4.8.0-bu33a5pbr4wfiq72v75ut6xkhoc73kc7) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /63xrupsusxtpxpbro75suemmjh3zvarz # gmake@4.3~guile build_system=generic platform=linux os=rocky9 target=x86_64 [+] /usr (external gmake-4.3-63xrupsusxtpxpbro75suemmjh3zvarz) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /45vqpivsqq2x6e4n5yse4vz5rdrx77yc # m4@1.4.19+sigsegv build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external m4-1.4.19-45vqpivsqq2x6e4n5yse4vz5rdrx77yc) ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /xtqvprv5yeetzjozsjnoojcqevn4ycqs # git@2.47.3+man+nls+perl+subtree~tcltk build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external git-2.47.3-xtqvprv5yeetzjozsjnoojcqevn4ycqs) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /vvmpbl2tzli5gjdkip4rtprmarw6otdb # pkgconf@1.7.3 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external pkgconf-1.7.3-vvmpbl2tzli5gjdkip4rtprmarw6otdb) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /6bt7kpqfmkodgjh6qucxl4zlplxk2des # gcc-runtime@11.5.0 build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/65/65038a5ccbdd02f4a153a0485f5df0ec8a55c0468956778d17cab039f36ea6b3 ==> Extracting gcc-runtime-11.5.0-6bt7kpqfmkodgjh6qucxl4zlplxk2des from binary cache ==> gcc-runtime: Successfully installed gcc-runtime-11.5.0-6bt7kpqfmkodgjh6qucxl4zlplxk2des Search: 0.00s. Fetch: 0.63s. Install: 0.08s. Extract: 0.07s. Relocate: 0.00s. Total: 0.71s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gcc-runtime-11.5.0-6bt7kpqfmkodgjh6qucxl4zlplxk2des ==> Installing gcc-runtime-11.5.0-6bt7kpqfmkodgjh6qucxl4zlplxk2des /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /677javoq7gvglfqr6bupkirchpodz7ld # util-macros@1.20.1 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/73/7347c02f3e96367f074a43d817d81d27eba0341633979ae50e53c32b75b47a7c ==> Extracting util-macros-1.20.1-677javoq7gvglfqr6bupkirchpodz7ld from binary cache ==> util-macros: Successfully installed util-macros-1.20.1-677javoq7gvglfqr6bupkirchpodz7ld Search: 0.00s. Fetch: 0.50s. Install: 0.01s. Extract: 0.01s. Relocate: 0.00s. Total: 0.52s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/util-macros-1.20.1-677javoq7gvglfqr6bupkirchpodz7ld ==> Installing util-macros-1.20.1-677javoq7gvglfqr6bupkirchpodz7ld /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zbzmnf2zbltak2s7utoyqjvta5sdpijd # python-venv@1.0 build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1a/1a07546f615568b45856f3405396035d6ea121dfda8773777ca8fc835e61019f ==> Extracting python-venv-1.0-zbzmnf2zbltak2s7utoyqjvta5sdpijd from binary cache ==> python-venv: Successfully installed python-venv-1.0-zbzmnf2zbltak2s7utoyqjvta5sdpijd Search: 0.00s. Fetch: 0.53s. Install: 0.22s. Extract: 0.01s. Relocate: 0.00s. Total: 0.75s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/python-venv-1.0-zbzmnf2zbltak2s7utoyqjvta5sdpijd ==> Installing python-venv-1.0-zbzmnf2zbltak2s7utoyqjvta5sdpijd /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /j7c4qywdweffsg5ktef3j6wmjwvohied # autoconf@2.69 build_system=autotools platform=linux os=rocky9 target=x86_64 [+] /usr (external autoconf-2.69-j7c4qywdweffsg5ktef3j6wmjwvohied) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /hdrsoeuknhvoo4cpkpueeciymlkxy2vf # openssl@3.5.1~docs+shared build_system=generic certs=mozilla platform=linux os=rocky9 target=x86_64 [+] /usr (external openssl-3.5.1-hdrsoeuknhvoo4cpkpueeciymlkxy2vf) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zg3d35urfz36hkgj4eyz2fevdr22ivih # zlib@1.2.11+optimize+pic+shared build_system=makefile platform=linux os=rocky9 target=x86_64 [+] /usr (external zlib-1.2.11-zg3d35urfz36hkgj4eyz2fevdr22ivih) /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zhafoux7imt3q4it6dc2hipec7eyfjwh # compiler-wrapper@1.0 build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fd/fdd3e402d3fd97a46e8dbe6e287fba92c7caa2793111965e88df4ded5107a196 ==> Extracting compiler-wrapper-1.0-zhafoux7imt3q4it6dc2hipec7eyfjwh from binary cache ==> compiler-wrapper: Successfully installed compiler-wrapper-1.0-zhafoux7imt3q4it6dc2hipec7eyfjwh Search: 0.00s. Fetch: 0.68s. Install: 0.03s. Extract: 0.02s. Relocate: 0.01s. Total: 0.71s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/compiler-wrapper-1.0-zhafoux7imt3q4it6dc2hipec7eyfjwh ==> Installing compiler-wrapper-1.0-zhafoux7imt3q4it6dc2hipec7eyfjwh /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /7wpmq73yzbcljipshndhnjrcbnuwped4 # py-pip@25.1.1 build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1b/1b4532b0e2eb308425fe634b2f41862053771f5ba9001e2798c3b11be518835f ==> Extracting py-pip-25.1.1-7wpmq73yzbcljipshndhnjrcbnuwped4 from binary cache ==> py-pip: Successfully installed py-pip-25.1.1-7wpmq73yzbcljipshndhnjrcbnuwped4 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/py-pip-25.1.1-7wpmq73yzbcljipshndhnjrcbnuwped4 ==> Installing py-pip-25.1.1-7wpmq73yzbcljipshndhnjrcbnuwped4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /vyznohw57qurbfrd3fszd5unyd7zcts7 # numactl@2.0.19 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a5/a56c7f8e34946b99711343a4d722248ae77afb96ac5173706bd92634a27cbd4d ==> Extracting numactl-2.0.19-vyznohw57qurbfrd3fszd5unyd7zcts7 from binary cache ==> numactl: Successfully installed numactl-2.0.19-vyznohw57qurbfrd3fszd5unyd7zcts7 Search: 0.00s. Fetch: 0.53s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/numactl-2.0.19-vyznohw57qurbfrd3fszd5unyd7zcts7 ==> Installing numactl-2.0.19-vyznohw57qurbfrd3fszd5unyd7zcts7 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /fvgfg43wejkhyn6yxxqjg4ffi474flvj # util-linux-uuid@2.41 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f1/f1d3fba0bdba828523ca0c5eda0f6d3048eccfc14b755aeedd142a53e5037936 ==> Extracting util-linux-uuid-2.41-fvgfg43wejkhyn6yxxqjg4ffi474flvj from binary cache ==> util-linux-uuid: Successfully installed util-linux-uuid-2.41-fvgfg43wejkhyn6yxxqjg4ffi474flvj Search: 0.00s. Fetch: 0.60s. Install: 0.16s. Extract: 0.15s. Relocate: 0.01s. Total: 0.77s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/util-linux-uuid-2.41-fvgfg43wejkhyn6yxxqjg4ffi474flvj ==> Installing util-linux-uuid-2.41-fvgfg43wejkhyn6yxxqjg4ffi474flvj ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /dyonj5apop72vtwgust6nf3gzjtnnsbl # libffi@3.5.2 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/fb/fb17aaa215d1bf6212ef539f7ab185d47f9fa860480547610864afa0db85240c ==> Extracting libffi-3.5.2-dyonj5apop72vtwgust6nf3gzjtnnsbl from binary cache ==> libffi: Successfully installed libffi-3.5.2-dyonj5apop72vtwgust6nf3gzjtnnsbl Search: 0.00s. Fetch: 0.51s. Install: 0.12s. Extract: 0.01s. Relocate: 0.00s. Total: 0.64s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libffi-3.5.2-dyonj5apop72vtwgust6nf3gzjtnnsbl ==> Installing libffi-3.5.2-dyonj5apop72vtwgust6nf3gzjtnnsbl ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /qxzuei6cf7l3mipxzgqgumhtdjr2qva4 # libfabric@2.4.0~asan~cuda~debug~kdreg~level_zero~lsan~rocm~tsan~ubsan~uring build_system=autotools fabrics:=sockets,tcp,udp platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a2/a2ae956bb5f2cf29e5bc863b09e851bf2697aa40e4562d624ecb26a1f7681cfe ==> Extracting libfabric-2.4.0-qxzuei6cf7l3mipxzgqgumhtdjr2qva4 from binary cache ==> libfabric: Successfully installed libfabric-2.4.0-qxzuei6cf7l3mipxzgqgumhtdjr2qva4 Search: 0.00s. Fetch: 0.59s. Install: 0.23s. Extract: 0.08s. Relocate: 0.15s. Total: 0.82s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libfabric-2.4.0-qxzuei6cf7l3mipxzgqgumhtdjr2qva4 ==> Installing libfabric-2.4.0-qxzuei6cf7l3mipxzgqgumhtdjr2qva4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /cdrmsxso7q74slfjjmixopztjodkv54h # py-setuptools@79.0.1 build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/56/5648be77af87ef111b2177475271c9329fcfa1ea0028e2261c05d362e07bc594 ==> Extracting py-setuptools-79.0.1-cdrmsxso7q74slfjjmixopztjodkv54h from binary cache ==> py-setuptools: Successfully installed py-setuptools-79.0.1-cdrmsxso7q74slfjjmixopztjodkv54h Search: 0.00s. Fetch: 0.53s. Install: 0.29s. Extract: 0.27s. Relocate: 0.01s. Total: 0.83s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-79.0.1-cdrmsxso7q74slfjjmixopztjodkv54h ==> Installing py-setuptools-79.0.1-cdrmsxso7q74slfjjmixopztjodkv54h /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /djiwncntvz2ztra5nhhsxc5wlkycr2zv # lzo@2.10 build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ec1eb61a68e418cc9c16dc3ae30832b012289366c21d64b7e4f0efb01683ff6f ==> Extracting lzo-2.10-djiwncntvz2ztra5nhhsxc5wlkycr2zv from binary cache ==> lzo: Successfully installed lzo-2.10-djiwncntvz2ztra5nhhsxc5wlkycr2zv Search: 0.00s. Fetch: 0.51s. Install: 0.04s. Extract: 0.03s. Relocate: 0.00s. Total: 0.55s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lzo-2.10-djiwncntvz2ztra5nhhsxc5wlkycr2zv ==> Installing lzo-2.10-djiwncntvz2ztra5nhhsxc5wlkycr2zv /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /emxo75wxcg3hi4q53qdx4zb6krklyhy6 # openblas@0.3.31~bignuma~consistent_fpcsr+dynamic_dispatch+fortran~ilp64+locking+pic+shared~static build_system=makefile symbol_suffix=none threads=openmp platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/29/2964699c22031777fe27c566c034a3aaca2818bdf4560e0e1544246b678960b1 ==> Extracting openblas-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6 from binary cache ==> openblas: Successfully installed openblas-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6 Search: 0.00s. Fetch: 0.92s. Install: 0.83s. Extract: 0.81s. Relocate: 0.01s. Total: 1.76s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openblas-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6 ==> Installing openblas-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /k2nh4zj5kjklxlvhqjh5wht46kifwkoi # libpciaccess@0.17 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/26/26d22d957258f018c475b0195c3bd18aa5e3b6880e07c1d992b74db8332e4a22 ==> Extracting libpciaccess-0.17-k2nh4zj5kjklxlvhqjh5wht46kifwkoi from binary cache ==> libpciaccess: Successfully installed libpciaccess-0.17-k2nh4zj5kjklxlvhqjh5wht46kifwkoi Search: 0.00s. Fetch: 0.53s. Install: 0.43s. Extract: 0.01s. Relocate: 0.00s. Total: 0.96s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libpciaccess-0.17-k2nh4zj5kjklxlvhqjh5wht46kifwkoi ==> Installing libpciaccess-0.17-k2nh4zj5kjklxlvhqjh5wht46kifwkoi /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /jpljgwipkt6df7xhbmet7vu6lywi2cx7 # yaksa@0.4~cuda~level_zero~rocm build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6c/6cc2e983e7e1136c3d4c623fdcb35fc21a03470dae627e6c6fbb6db73f10d18a ==> Extracting yaksa-0.4-jpljgwipkt6df7xhbmet7vu6lywi2cx7 from binary cache ==> yaksa: Successfully installed yaksa-0.4-jpljgwipkt6df7xhbmet7vu6lywi2cx7 Search: 0.00s. Fetch: 0.63s. Install: 0.34s. Extract: 0.12s. Relocate: 0.01s. Total: 0.97s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/yaksa-0.4-jpljgwipkt6df7xhbmet7vu6lywi2cx7 ==> Installing yaksa-0.4-jpljgwipkt6df7xhbmet7vu6lywi2cx7 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /om4lumbyffiytqlx3entswdq6n57cndc # gmp@6.3.0+cxx build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/90/9098c85b30c2c013202d1dc2326e52f22db90dd4e1ab50a0fce588970138616b ==> Extracting gmp-6.3.0-om4lumbyffiytqlx3entswdq6n57cndc from binary cache ==> gmp: Successfully installed gmp-6.3.0-om4lumbyffiytqlx3entswdq6n57cndc Search: 0.00s. Fetch: 0.55s. Install: 0.05s. Extract: 0.04s. Relocate: 0.01s. Total: 0.61s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gmp-6.3.0-om4lumbyffiytqlx3entswdq6n57cndc ==> Installing gmp-6.3.0-om4lumbyffiytqlx3entswdq6n57cndc /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /pkazvivklapipbdsbhe7hvg5nu7ic5ep # yasm@1.3.0 build_system=autotools patches:=8e0d7a1 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/be/be30fab11d8923f10c1963a0be41f4b4ce3b79eefdd2b3a8aa62f089058d37cd ==> Extracting yasm-1.3.0-pkazvivklapipbdsbhe7hvg5nu7ic5ep from binary cache ==> yasm: Successfully installed yasm-1.3.0-pkazvivklapipbdsbhe7hvg5nu7ic5ep Search: 0.00s. Fetch: 0.60s. Install: 0.17s. Extract: 0.16s. Relocate: 0.01s. Total: 0.77s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/yasm-1.3.0-pkazvivklapipbdsbhe7hvg5nu7ic5ep ==> Installing yasm-1.3.0-pkazvivklapipbdsbhe7hvg5nu7ic5ep /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /6speorb2xptjop5mfnsch35syfoqpe2g # gsl@2.8~external-cblas+pic+shared build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/17/178ac51d71b7f4e8312b48fb9260718acf739e1a1de1e83a6515f268bfbfdb2c ==> Extracting gsl-2.8-6speorb2xptjop5mfnsch35syfoqpe2g from binary cache ==> gsl: Successfully installed gsl-2.8-6speorb2xptjop5mfnsch35syfoqpe2g Search: 0.00s. Fetch: 0.68s. Install: 0.47s. Extract: 0.46s. Relocate: 0.01s. Total: 1.16s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gsl-2.8-6speorb2xptjop5mfnsch35syfoqpe2g ==> Installing gsl-2.8-6speorb2xptjop5mfnsch35syfoqpe2g /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /yprhleq2wx73sbpkqwvixkh267pzharw # libiconv@1.18 build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9d/9d8a6f6d46f0724b555f6769e7893d70b985ed11d74592b1b74b50dcc9d1beb9 ==> Extracting libiconv-1.18-yprhleq2wx73sbpkqwvixkh267pzharw from binary cache ==> libiconv: Successfully installed libiconv-1.18-yprhleq2wx73sbpkqwvixkh267pzharw Search: 0.00s. Fetch: 0.57s. Install: 0.09s. Extract: 0.08s. Relocate: 0.01s. Total: 0.66s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libiconv-1.18-yprhleq2wx73sbpkqwvixkh267pzharw ==> Installing libiconv-1.18-yprhleq2wx73sbpkqwvixkh267pzharw /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /u4op4temc33fn6rws4o6pyo6viol2thl # py-wheel@0.45.1 build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/16/1627d99a4f86d73fa2c0fd80a78b984d25ba16c4a99fdab7b61a424a85e057c5 ==> Extracting py-wheel-0.45.1-u4op4temc33fn6rws4o6pyo6viol2thl from binary cache ==> py-wheel: Successfully installed py-wheel-0.45.1-u4op4temc33fn6rws4o6pyo6viol2thl Search: 0.00s. Fetch: 0.57s. Install: 0.35s. Extract: 0.03s. Relocate: 0.01s. Total: 0.92s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-wheel-0.45.1-u4op4temc33fn6rws4o6pyo6viol2thl ==> Installing py-wheel-0.45.1-u4op4temc33fn6rws4o6pyo6viol2thl /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ps7xs26r4qywlv2fcs4gm4cxplhnaexv # nasm@2.16.03 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/53/53affb08aa0d80b63176303c50deefef8d702952f250a21ddddb44817a2d8df8 ==> Extracting nasm-2.16.03-ps7xs26r4qywlv2fcs4gm4cxplhnaexv from binary cache ==> nasm: Successfully installed nasm-2.16.03-ps7xs26r4qywlv2fcs4gm4cxplhnaexv Search: 0.00s. Fetch: 0.54s. Install: 0.17s. Extract: 0.06s. Relocate: 0.11s. Total: 0.71s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nasm-2.16.03-ps7xs26r4qywlv2fcs4gm4cxplhnaexv ==> Installing nasm-2.16.03-ps7xs26r4qywlv2fcs4gm4cxplhnaexv /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /mcpmdsxgjnqifotnaerart6nt64izac2 # xz@5.6.3+pic build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/97/97c544f07c816c5904316f9df0b00227af82b753a10ee5878666bb2b65fb9546 ==> Extracting xz-5.6.3-mcpmdsxgjnqifotnaerart6nt64izac2 from binary cache ==> xz: Successfully installed xz-5.6.3-mcpmdsxgjnqifotnaerart6nt64izac2 Search: 0.00s. Fetch: 0.54s. Install: 0.42s. Extract: 0.10s. Relocate: 0.11s. Total: 0.97s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xz-5.6.3-mcpmdsxgjnqifotnaerart6nt64izac2 ==> Installing xz-5.6.3-mcpmdsxgjnqifotnaerart6nt64izac2 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /qmifz3wzbuy3ik5x6dwfvqg7qqg3n7y7 # ncurses@6.5-20250705~symlinks+termlib abi=none build_system=autotools patches:=7a351bc platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1e/1e75801f0ba939d089abe79fdb8079b68e1fe40496012fd427dd01d93c975fb4 ==> Extracting ncurses-6.5-20250705-qmifz3wzbuy3ik5x6dwfvqg7qqg3n7y7 from binary cache ==> ncurses: Successfully installed ncurses-6.5-20250705-qmifz3wzbuy3ik5x6dwfvqg7qqg3n7y7 Search: 0.00s. Fetch: 0.68s. Install: 0.72s. Extract: 0.70s. Relocate: 0.01s. Total: 1.40s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/ncurses-6.5-20250705-qmifz3wzbuy3ik5x6dwfvqg7qqg3n7y7 ==> Installing ncurses-6.5-20250705-qmifz3wzbuy3ik5x6dwfvqg7qqg3n7y7 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /k5hj5dbkwq4jq6cucde72oxqjponngta # diffutils@3.12 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/35/3559fd5e56dfa1b004b69e79f66c240674d66ee054e7bb684ae80bbb9d29ff8a ==> Extracting diffutils-3.12-k5hj5dbkwq4jq6cucde72oxqjponngta from binary cache ==> diffutils: Successfully installed diffutils-3.12-k5hj5dbkwq4jq6cucde72oxqjponngta Search: 0.00s. Fetch: 0.54s. Install: 0.08s. Extract: 0.06s. Relocate: 0.01s. Total: 0.63s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/diffutils-3.12-k5hj5dbkwq4jq6cucde72oxqjponngta ==> Installing diffutils-3.12-k5hj5dbkwq4jq6cucde72oxqjponngta ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /eqkxwqfbldzgim3isudhdympo64qh7yu # py-calver@2025.10.20 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7f/7f02c294985331d6439549502c433f160bbff364c5b89a7ac168a17e0f20a161 ==> Extracting py-calver-2025.10.20-eqkxwqfbldzgim3isudhdympo64qh7yu from binary cache ==> py-calver: Successfully installed py-calver-2025.10.20-eqkxwqfbldzgim3isudhdympo64qh7yu Search: 0.00s. Fetch: 0.52s. Install: 0.57s. Extract: 0.01s. Relocate: 0.01s. Total: 1.10s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-calver-2025.10.20-eqkxwqfbldzgim3isudhdympo64qh7yu ==> Installing py-calver-2025.10.20-eqkxwqfbldzgim3isudhdympo64qh7yu /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /4echeb5hcr5rwyg7kr4jidds6croufft # py-fypp@3.2 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ba/baf3fe912292cda43b282df75f8f85fc4f4193e99d2a62123ca3ee4815fe5cf2 ==> Extracting py-fypp-3.2-4echeb5hcr5rwyg7kr4jidds6croufft from binary cache ==> py-fypp: Successfully installed py-fypp-3.2-4echeb5hcr5rwyg7kr4jidds6croufft Search: 0.00s. Fetch: 0.50s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.52s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-fypp-3.2-4echeb5hcr5rwyg7kr4jidds6croufft ==> Installing py-fypp-3.2-4echeb5hcr5rwyg7kr4jidds6croufft /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /2ezxvcfkqr6t2vflytglg4f6zrwtqq6i # lizard@2.1 build_system=makefile platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/09/09c572ee2fd08812c55ff3b8780eaedce580f4f9c35a465810efdcddbebfcf2c ==> Extracting lizard-2.1-2ezxvcfkqr6t2vflytglg4f6zrwtqq6i from binary cache ==> lizard: Successfully installed lizard-2.1-2ezxvcfkqr6t2vflytglg4f6zrwtqq6i Search: 0.00s. Fetch: 0.54s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.57s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lizard-2.1-2ezxvcfkqr6t2vflytglg4f6zrwtqq6i ==> Installing lizard-2.1-2ezxvcfkqr6t2vflytglg4f6zrwtqq6i /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /sumwvtz7f3kzseeabcmzcu6d7ad2vj6q # py-six@1.17.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9d/9dc7f130c8476fde6e00e688a8df05f9b4adc0ac574ddc579fb920ef4bed4862 ==> Extracting py-six-1.17.0-sumwvtz7f3kzseeabcmzcu6d7ad2vj6q from binary cache ==> py-six: Successfully installed py-six-1.17.0-sumwvtz7f3kzseeabcmzcu6d7ad2vj6q Search: 0.00s. Fetch: 0.50s. Install: 0.23s. Extract: 0.01s. Relocate: 0.11s. Total: 0.73s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-six-1.17.0-sumwvtz7f3kzseeabcmzcu6d7ad2vj6q ==> Installing py-six-1.17.0-sumwvtz7f3kzseeabcmzcu6d7ad2vj6q /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /izchpo7jwaqmwnah75xl4plmrjvape6v # isa-l@2.31.1 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/21/21ded710b235767fcbd0993c495f010b851734e1379441503e1cfcc2769fc9cd ==> Extracting isa-l-2.31.1-izchpo7jwaqmwnah75xl4plmrjvape6v from binary cache ==> isa-l: Successfully installed isa-l-2.31.1-izchpo7jwaqmwnah75xl4plmrjvape6v Search: 0.00s. Fetch: 0.56s. Install: 0.06s. Extract: 0.04s. Relocate: 0.01s. Total: 0.62s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/isa-l-2.31.1-izchpo7jwaqmwnah75xl4plmrjvape6v ==> Installing isa-l-2.31.1-izchpo7jwaqmwnah75xl4plmrjvape6v ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /gjcpko73x7in6skjweuo55nbhbhdmoq2 # py-trove-classifiers@2025.9.11.17 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9b/9b066f951879e66af7b59e47d0de57bde28f8b3c9bcafe244e19b401619e7236 ==> Extracting py-trove-classifiers-2025.9.11.17-gjcpko73x7in6skjweuo55nbhbhdmoq2 from binary cache ==> py-trove-classifiers: Successfully installed py-trove-classifiers-2025.9.11.17-gjcpko73x7in6skjweuo55nbhbhdmoq2 Search: 0.00s. Fetch: 0.53s. Install: 0.02s. Extract: 0.01s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-trove-classifiers-2025.9.11.17-gjcpko73x7in6skjweuo55nbhbhdmoq2 ==> Installing py-trove-classifiers-2025.9.11.17-gjcpko73x7in6skjweuo55nbhbhdmoq2 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /kht6ihf274cjbwp2ien6t6nzaswgjtio # bzip2@1.0.8~debug+pic+shared build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/92/92e00378b843fd1f12b8257e4a2dff2b2fdd0fc24270ca2974d990cb459a6fe2 ==> Extracting bzip2-1.0.8-kht6ihf274cjbwp2ien6t6nzaswgjtio from binary cache ==> bzip2: Successfully installed bzip2-1.0.8-kht6ihf274cjbwp2ien6t6nzaswgjtio Search: 0.00s. Fetch: 0.55s. Install: 0.25s. Extract: 0.02s. Relocate: 0.11s. Total: 0.80s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/bzip2-1.0.8-kht6ihf274cjbwp2ien6t6nzaswgjtio ==> Installing bzip2-1.0.8-kht6ihf274cjbwp2ien6t6nzaswgjtio /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /rxfoalcx2mpbrifui5ucwlszmti46g7n # py-cython@3.2.3 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3f/3f7dd066c9893e19f21a0d73d1c5e6a60c469980a8f6a20d9b8e5f3fdd254778 ==> Extracting py-cython-3.2.3-rxfoalcx2mpbrifui5ucwlszmti46g7n from binary cache ==> py-cython: Successfully installed py-cython-3.2.3-rxfoalcx2mpbrifui5ucwlszmti46g7n Search: 0.00s. Fetch: 0.69s. Install: 0.63s. Extract: 0.61s. Relocate: 0.02s. Total: 1.33s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-cython-3.2.3-rxfoalcx2mpbrifui5ucwlszmti46g7n ==> Installing py-cython-3.2.3-rxfoalcx2mpbrifui5ucwlszmti46g7n /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ew7gymc7nhottykt7up5j4xt33umdnmc # py-charset-normalizer@3.4.4 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/10/1021770438704993c44331410e232cb14867026f9729a9a272779a7c6e1cea2e ==> Extracting py-charset-normalizer-3.4.4-ew7gymc7nhottykt7up5j4xt33umdnmc from binary cache ==> py-charset-normalizer: Successfully installed py-charset-normalizer-3.4.4-ew7gymc7nhottykt7up5j4xt33umdnmc Search: 0.00s. Fetch: 0.52s. Install: 0.44s. Extract: 0.02s. Relocate: 0.01s. Total: 0.97s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-charset-normalizer-3.4.4-ew7gymc7nhottykt7up5j4xt33umdnmc ==> Installing py-charset-normalizer-3.4.4-ew7gymc7nhottykt7up5j4xt33umdnmc /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /5m6m66x6gx7f5ssa4sluepjzqqmxv55h # nghttp2@1.67.1 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/bd/bd6ff3bb6b2d15d8494a7eb96752c62ad64b0b323e667849eac7e5a7bd5a06aa ==> Extracting nghttp2-1.67.1-5m6m66x6gx7f5ssa4sluepjzqqmxv55h from binary cache ==> nghttp2: Successfully installed nghttp2-1.67.1-5m6m66x6gx7f5ssa4sluepjzqqmxv55h Search: 0.00s. Fetch: 0.52s. Install: 0.06s. Extract: 0.04s. Relocate: 0.01s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nghttp2-1.67.1-5m6m66x6gx7f5ssa4sluepjzqqmxv55h ==> Installing nghttp2-1.67.1-5m6m66x6gx7f5ssa4sluepjzqqmxv55h /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /yil4tjavb5caxops2fttbtcwscoafdaj # py-flit-core@3.12.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/34/347644f8554d9f03ab67dfa0f23f0f176dfb81bf219556a43d1436a50b95144f ==> Extracting py-flit-core-3.12.0-yil4tjavb5caxops2fttbtcwscoafdaj from binary cache ==> py-flit-core: Successfully installed py-flit-core-3.12.0-yil4tjavb5caxops2fttbtcwscoafdaj Search: 0.00s. Fetch: 0.52s. Install: 0.04s. Extract: 0.02s. Relocate: 0.01s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-flit-core-3.12.0-yil4tjavb5caxops2fttbtcwscoafdaj ==> Installing py-flit-core-3.12.0-yil4tjavb5caxops2fttbtcwscoafdaj /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ztpiiutlnl3j2nsq77imjvpenlmxjcql # py-mpmath@1.3.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/2c/2cc88446b4c362f6307433053cfcb56eb172a4922247b9a6404d0fe5ea658018 ==> Extracting py-mpmath-1.3.0-ztpiiutlnl3j2nsq77imjvpenlmxjcql from binary cache ==> py-mpmath: Successfully installed py-mpmath-1.3.0-ztpiiutlnl3j2nsq77imjvpenlmxjcql Search: 0.00s. Fetch: 0.55s. Install: 0.21s. Extract: 0.09s. Relocate: 0.01s. Total: 0.76s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-mpmath-1.3.0-ztpiiutlnl3j2nsq77imjvpenlmxjcql ==> Installing py-mpmath-1.3.0-ztpiiutlnl3j2nsq77imjvpenlmxjcql /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /763j7qdnmjg5fezpbl77qx35upt4suqm # berkeley-db@18.1.40+cxx~docs+stl build_system=autotools patches:=26090f4,b231fcc platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/12/129b8f130f451383374f2715b964621b2615611f865fe070097672ef459c2639 ==> Extracting berkeley-db-18.1.40-763j7qdnmjg5fezpbl77qx35upt4suqm from binary cache ==> berkeley-db: Successfully installed berkeley-db-18.1.40-763j7qdnmjg5fezpbl77qx35upt4suqm Search: 0.00s. Fetch: 0.64s. Install: 0.13s. Extract: 0.11s. Relocate: 0.01s. Total: 0.77s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/berkeley-db-18.1.40-763j7qdnmjg5fezpbl77qx35upt4suqm ==> Installing berkeley-db-18.1.40-763j7qdnmjg5fezpbl77qx35upt4suqm /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /q6puiqx6nk36pilqkepelplhjma7mqpg # py-markupsafe@3.0.2 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/79/79fd216617f712ee4b98c9e0b6fd6eef16991eec6eae72f0060fed9ba95fab6b ==> Extracting py-markupsafe-3.0.2-q6puiqx6nk36pilqkepelplhjma7mqpg from binary cache ==> py-markupsafe: Successfully installed py-markupsafe-3.0.2-q6puiqx6nk36pilqkepelplhjma7mqpg Search: 0.00s. Fetch: 0.50s. Install: 0.34s. Extract: 0.01s. Relocate: 0.01s. Total: 0.84s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-markupsafe-3.0.2-q6puiqx6nk36pilqkepelplhjma7mqpg ==> Installing py-markupsafe-3.0.2-q6puiqx6nk36pilqkepelplhjma7mqpg ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /e6vru5kvmvf42k4kkylhu5d5qh6bf2g7 # py-idna@3.10 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ef/efad620dafacda2038df5dabc069176e85c345a49017f0f0240f879cf68f6f88 ==> Extracting py-idna-3.10-e6vru5kvmvf42k4kkylhu5d5qh6bf2g7 from binary cache ==> py-idna: Successfully installed py-idna-3.10-e6vru5kvmvf42k4kkylhu5d5qh6bf2g7 Search: 0.00s. Fetch: 0.51s. Install: 0.04s. Extract: 0.02s. Relocate: 0.01s. Total: 0.55s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-idna-3.10-e6vru5kvmvf42k4kkylhu5d5qh6bf2g7 ==> Installing py-idna-3.10-e6vru5kvmvf42k4kkylhu5d5qh6bf2g7 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /w4eaamyiubhcdq3vmwietql5d4sdbm4o # py-certifi@2026.1.4 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7c/7c33b1961578337e433f1279293eda1af043cad0876b4d6858ca5fedb7d4afcd ==> Extracting py-certifi-2026.1.4-w4eaamyiubhcdq3vmwietql5d4sdbm4o from binary cache ==> py-certifi: Successfully installed py-certifi-2026.1.4-w4eaamyiubhcdq3vmwietql5d4sdbm4o Search: 0.00s. Fetch: 0.55s. Install: 0.03s. Extract: 0.01s. Relocate: 0.01s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-certifi-2026.1.4-w4eaamyiubhcdq3vmwietql5d4sdbm4o ==> Installing py-certifi-2026.1.4-w4eaamyiubhcdq3vmwietql5d4sdbm4o /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /t6t4fytuqgzfh53evq47lqmlqttocakq # py-pathspec@0.12.1 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1d/1d46e5d55a6138901554d9255d50210e198578f7b3750af568df297e427c7845 ==> Extracting py-pathspec-0.12.1-t6t4fytuqgzfh53evq47lqmlqttocakq from binary cache ==> py-pathspec: Successfully installed py-pathspec-0.12.1-t6t4fytuqgzfh53evq47lqmlqttocakq Search: 0.00s. Fetch: 0.47s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pathspec-0.12.1-t6t4fytuqgzfh53evq47lqmlqttocakq ==> Installing py-pathspec-0.12.1-t6t4fytuqgzfh53evq47lqmlqttocakq ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /jf7itnwzppa6z5mtknuanap5wwhc6zi4 # py-typing-extensions@4.15.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/92/925243b7abfe6ff97a07fc518bf6ceb5d3b314bda4db72aebb4a71ef37c6f126 ==> Extracting py-typing-extensions-4.15.0-jf7itnwzppa6z5mtknuanap5wwhc6zi4 from binary cache ==> py-typing-extensions: Successfully installed py-typing-extensions-4.15.0-jf7itnwzppa6z5mtknuanap5wwhc6zi4 Search: 0.00s. Fetch: 0.48s. Install: 0.13s. Extract: 0.01s. Relocate: 0.11s. Total: 0.62s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-typing-extensions-4.15.0-jf7itnwzppa6z5mtknuanap5wwhc6zi4 ==> Installing py-typing-extensions-4.15.0-jf7itnwzppa6z5mtknuanap5wwhc6zi4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /no45iprjefkbwh22hvdmftwazdsn4cel # curl@8.18.0~gssapi~ipo~ldap~libidn2~librtmp~libssh~libssh2+nghttp2 build_system=cmake build_type=Release generator=make libs:=shared,static tls:=openssl platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/40/4050e8c888090d5e182c45df2690b98045b3c086a8faf324938db27ebac16fd9 ==> Extracting curl-8.18.0-no45iprjefkbwh22hvdmftwazdsn4cel from binary cache ==> curl: Successfully installed curl-8.18.0-no45iprjefkbwh22hvdmftwazdsn4cel Search: 0.00s. Fetch: 0.58s. Install: 0.19s. Extract: 0.07s. Relocate: 0.01s. Total: 0.78s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/curl-8.18.0-no45iprjefkbwh22hvdmftwazdsn4cel ==> Installing curl-8.18.0-no45iprjefkbwh22hvdmftwazdsn4cel /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /dh7khbkveytivy3n7fijcfl7646jz2p2 # py-sympy@1.14.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d5/d58719517dea7e5a6ec9d41f63d511181a399c94c88d6c7dc11ed64a48188edf ==> Extracting py-sympy-1.14.0-dh7khbkveytivy3n7fijcfl7646jz2p2 from binary cache ==> py-sympy: Successfully installed py-sympy-1.14.0-dh7khbkveytivy3n7fijcfl7646jz2p2 Search: 0.00s. Fetch: 0.68s. Install: 1.43s. Extract: 1.40s. Relocate: 0.02s. Total: 2.11s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-sympy-1.14.0-dh7khbkveytivy3n7fijcfl7646jz2p2 ==> Installing py-sympy-1.14.0-dh7khbkveytivy3n7fijcfl7646jz2p2 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /7aw5ein7nbqmfwsizmmtm4jw3jp6mdce # py-packaging@26.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3f/3ff9dd52951b8d0d674f3d3665260f9e8bfc754b7d45f7c0046d03463b3ac817 ==> Extracting py-packaging-26.0-7aw5ein7nbqmfwsizmmtm4jw3jp6mdce from binary cache ==> py-packaging: Successfully installed py-packaging-26.0-7aw5ein7nbqmfwsizmmtm4jw3jp6mdce Search: 0.00s. Fetch: 0.49s. Install: 0.04s. Extract: 0.02s. Relocate: 0.01s. Total: 0.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-packaging-26.0-7aw5ein7nbqmfwsizmmtm4jw3jp6mdce ==> Installing py-packaging-26.0-7aw5ein7nbqmfwsizmmtm4jw3jp6mdce /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /7d72eukqx75eojyxqfp7rwt74n3ug37u # py-jinja2@3.1.6~i18n build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3b/3bad1a76f1f2172df7d96e6651947ebc684a9c4a8aa10b60d119808023faef2d ==> Extracting py-jinja2-3.1.6-7d72eukqx75eojyxqfp7rwt74n3ug37u from binary cache ==> py-jinja2: Successfully installed py-jinja2-3.1.6-7d72eukqx75eojyxqfp7rwt74n3ug37u Search: 0.00s. Fetch: 0.48s. Install: 0.05s. Extract: 0.03s. Relocate: 0.00s. Total: 0.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-jinja2-3.1.6-7d72eukqx75eojyxqfp7rwt74n3ug37u ==> Installing py-jinja2-3.1.6-7d72eukqx75eojyxqfp7rwt74n3ug37u ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /guqagw4yh2ue6z4vf2huf7fbzjcxuz6j # libyaml@0.2.5 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6b/6b26e57986c5dd85d6e6c8c8ed97d3a1281b069c9d09909fe0a578ff3e05c16e ==> Extracting libyaml-0.2.5-guqagw4yh2ue6z4vf2huf7fbzjcxuz6j from binary cache ==> libyaml: Successfully installed libyaml-0.2.5-guqagw4yh2ue6z4vf2huf7fbzjcxuz6j Search: 0.00s. Fetch: 0.56s. Install: 0.03s. Extract: 0.02s. Relocate: 0.00s. Total: 0.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libyaml-0.2.5-guqagw4yh2ue6z4vf2huf7fbzjcxuz6j ==> Installing libyaml-0.2.5-guqagw4yh2ue6z4vf2huf7fbzjcxuz6j /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /bohpmidtilvo373poxmtjy4swg2tikfd # nvtx@3.3.0+python build_system=generic patches:=8f82f00 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c3/c390b910b9a248bc303b812163c6c482621fd80719a3b72a94b7f94ddf77d2c6 ==> Extracting nvtx-3.3.0-bohpmidtilvo373poxmtjy4swg2tikfd from binary cache ==> nvtx: Successfully installed nvtx-3.3.0-bohpmidtilvo373poxmtjy4swg2tikfd Search: 0.00s. Fetch: 0.50s. Install: 0.05s. Extract: 0.04s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nvtx-3.3.0-bohpmidtilvo373poxmtjy4swg2tikfd ==> Installing nvtx-3.3.0-bohpmidtilvo373poxmtjy4swg2tikfd /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /fzswdfsztkr3zqejd6a3ikof7bkz4obn # py-pyproject-metadata@0.11.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/6d/6de10cc676fc7f6cf60359a41c99f215950bf46f696d0c47924e59808005e058 ==> Extracting py-pyproject-metadata-0.11.0-fzswdfsztkr3zqejd6a3ikof7bkz4obn from binary cache ==> py-pyproject-metadata: Successfully installed py-pyproject-metadata-0.11.0-fzswdfsztkr3zqejd6a3ikof7bkz4obn Search: 0.00s. Fetch: 0.48s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.51s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pyproject-metadata-0.11.0-fzswdfsztkr3zqejd6a3ikof7bkz4obn ==> Installing py-pyproject-metadata-0.11.0-fzswdfsztkr3zqejd6a3ikof7bkz4obn /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /iw4f2d73aewo6zpnbts6aq2so65e7tok # py-setuptools-scm@8.2.1+toml build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/58/581b6a0429210baad0481cefb902a7ccd99fe1f25c03fa3cbc23cd67cc37a786 ==> Extracting py-setuptools-scm-8.2.1-iw4f2d73aewo6zpnbts6aq2so65e7tok from binary cache ==> py-setuptools-scm: Successfully installed py-setuptools-scm-8.2.1-iw4f2d73aewo6zpnbts6aq2so65e7tok Search: 0.00s. Fetch: 0.51s. Install: 0.05s. Extract: 0.02s. Relocate: 0.02s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-setuptools-scm-8.2.1-iw4f2d73aewo6zpnbts6aq2so65e7tok ==> Installing py-setuptools-scm-8.2.1-iw4f2d73aewo6zpnbts6aq2so65e7tok ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ahjkgrgkgzondk25dvcbdjtv62b5t47r # py-pyyaml@6.0.3+libyaml build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/09/098f2ef285803fe9740b124d96a8729c64d6f0b1a591d38a5e6e802918bffe9a ==> Extracting py-pyyaml-6.0.3-ahjkgrgkgzondk25dvcbdjtv62b5t47r from binary cache ==> py-pyyaml: Successfully installed py-pyyaml-6.0.3-ahjkgrgkgzondk25dvcbdjtv62b5t47r Search: 0.00s. Fetch: 0.54s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pyyaml-6.0.3-ahjkgrgkgzondk25dvcbdjtv62b5t47r ==> Installing py-pyyaml-6.0.3-ahjkgrgkgzondk25dvcbdjtv62b5t47r ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /jgcko757rf4dujoc6d73mvythipgkc5f # cmake@3.31.11~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8f/8f3c557eb5812f4725c1870278f52ef0ba4bab09b446a41b689eeab441922a92 ==> Extracting cmake-3.31.11-jgcko757rf4dujoc6d73mvythipgkc5f from binary cache ==> cmake: Successfully installed cmake-3.31.11-jgcko757rf4dujoc6d73mvythipgkc5f Search: 0.00s. Fetch: 0.91s. Install: 1.61s. Extract: 1.55s. Relocate: 0.05s. Total: 2.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cmake-3.31.11-jgcko757rf4dujoc6d73mvythipgkc5f ==> Installing cmake-3.31.11-jgcko757rf4dujoc6d73mvythipgkc5f /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /swcncruyuspx7dhivptnj6i64fsk5cof # readline@8.3 build_system=autotools patches:=21f0a03 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/70/702abca156f30e582e46e58caf68b000a6815845b6faad8d94b5394ff6d70a30 ==> Extracting readline-8.3-swcncruyuspx7dhivptnj6i64fsk5cof from binary cache ==> readline: Successfully installed readline-8.3-swcncruyuspx7dhivptnj6i64fsk5cof Search: 0.00s. Fetch: 0.56s. Install: 0.19s. Extract: 0.07s. Relocate: 0.01s. Total: 0.76s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/readline-8.3-swcncruyuspx7dhivptnj6i64fsk5cof ==> Installing readline-8.3-swcncruyuspx7dhivptnj6i64fsk5cof /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /gcrwzw3mc6t7hzpqdgvo47lgf6ef5tqq # py-pluggy@1.6.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/61/619af4b0f050fa85eda20655de615fd4012fb53ff28eafdd4c00a631bf908b38 ==> Extracting py-pluggy-1.6.0-gcrwzw3mc6t7hzpqdgvo47lgf6ef5tqq from binary cache ==> py-pluggy: Successfully installed py-pluggy-1.6.0-gcrwzw3mc6t7hzpqdgvo47lgf6ef5tqq Search: 0.00s. Fetch: 0.55s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pluggy-1.6.0-gcrwzw3mc6t7hzpqdgvo47lgf6ef5tqq ==> Installing py-pluggy-1.6.0-gcrwzw3mc6t7hzpqdgvo47lgf6ef5tqq ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /woiuvlxartghwnijcqw5jutrgosdjtst # libpng@1.6.55~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f7/f7540bcdb080a69a4ab9454c6a882e7cb0aa478a6e349a141a414fabb8425077 ==> Extracting libpng-1.6.55-woiuvlxartghwnijcqw5jutrgosdjtst from binary cache ==> libpng: Successfully installed libpng-1.6.55-woiuvlxartghwnijcqw5jutrgosdjtst Search: 0.00s. Fetch: 0.50s. Install: 0.10s. Extract: 0.03s. Relocate: 0.02s. Total: 0.59s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libpng-1.6.55-woiuvlxartghwnijcqw5jutrgosdjtst ==> Installing libpng-1.6.55-woiuvlxartghwnijcqw5jutrgosdjtst ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /q3eenxuaz6yop5szsk4s4w7fjbtsgo26 # 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=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b4/b4950ff910f59b31257dfcb09d1b68721a620cff25e0e04556398b302bb3e62b ==> Extracting metis-5.1.0-q3eenxuaz6yop5szsk4s4w7fjbtsgo26 from binary cache ==> metis: Successfully installed metis-5.1.0-q3eenxuaz6yop5szsk4s4w7fjbtsgo26 Search: 0.00s. Fetch: 0.57s. Install: 1.59s. Extract: 0.04s. Relocate: 0.02s. Total: 2.17s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/metis-5.1.0-q3eenxuaz6yop5szsk4s4w7fjbtsgo26 ==> Installing metis-5.1.0-q3eenxuaz6yop5szsk4s4w7fjbtsgo26 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /2ivfye5rgysa3ol42kh2vrcgpq2q3jzs # lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/92/926f4d286d159334b2cf535fa166c2cab6b4f0728c48cb2d5e5a9b2ad570ab21 ==> Extracting lz4-1.10.0-2ivfye5rgysa3ol42kh2vrcgpq2q3jzs from binary cache ==> lz4: Successfully installed lz4-1.10.0-2ivfye5rgysa3ol42kh2vrcgpq2q3jzs Search: 0.00s. Fetch: 0.59s. Install: 2.01s. Extract: 0.02s. Relocate: 0.02s. Total: 2.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lz4-1.10.0-2ivfye5rgysa3ol42kh2vrcgpq2q3jzs ==> Installing lz4-1.10.0-2ivfye5rgysa3ol42kh2vrcgpq2q3jzs /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /jyl4jbkhwuavtdhhysp7ip3hdmgnffv4 # zfp@0.5.5~aligned~c~cuda~fasthash~fortran~ipo+openmp~profile~python+shared~strided~twoway+utilities bsws=64 build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a6/a6178a99e361df0efc53adcaa9e0a4a5f0142585953c4699c348f881298f9ee9 ==> Extracting zfp-0.5.5-jyl4jbkhwuavtdhhysp7ip3hdmgnffv4 from binary cache ==> zfp: Successfully installed zfp-0.5.5-jyl4jbkhwuavtdhhysp7ip3hdmgnffv4 Search: 0.00s. Fetch: 0.56s. Install: 1.06s. Extract: 0.02s. Relocate: 0.02s. Total: 1.63s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/zfp-0.5.5-jyl4jbkhwuavtdhhysp7ip3hdmgnffv4 ==> Installing zfp-0.5.5-jyl4jbkhwuavtdhhysp7ip3hdmgnffv4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /uc43atogz5ugn6jjak673ha4mdv3omom # spglib@2.7.0+fortran~ipo+openmp+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/90/9097ec9a02fdf93133ffab257b4c0a36bc8bfa02a8285ca1d571428d2fcd643e ==> Extracting spglib-2.7.0-uc43atogz5ugn6jjak673ha4mdv3omom from binary cache ==> spglib: Successfully installed spglib-2.7.0-uc43atogz5ugn6jjak673ha4mdv3omom Search: 0.00s. Fetch: 0.49s. Install: 2.51s. Extract: 0.03s. Relocate: 0.01s. Total: 3.00s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spglib-2.7.0-uc43atogz5ugn6jjak673ha4mdv3omom ==> Installing spglib-2.7.0-uc43atogz5ugn6jjak673ha4mdv3omom /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /aegu2ulgj5oiqp6lqlozoww27f7etyol # re2c@4.4~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a5/a5ec296acc3f57474bf28143988e297897eab5128a80cfde2d2854f5304a1f28 ==> Extracting re2c-4.4-aegu2ulgj5oiqp6lqlozoww27f7etyol from binary cache ==> re2c: Successfully installed re2c-4.4-aegu2ulgj5oiqp6lqlozoww27f7etyol Search: 0.00s. Fetch: 0.61s. Install: 0.60s. Extract: 0.22s. Relocate: 0.02s. Total: 1.21s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/re2c-4.4-aegu2ulgj5oiqp6lqlozoww27f7etyol ==> Installing re2c-4.4-aegu2ulgj5oiqp6lqlozoww27f7etyol /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /hcgtdwo3u32k22we2tb7xth3v3yo5g3n # libvori@220621~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/2e/2eb78f211496d1fa2783d06ba49c3e09f81cd75c485287d7f0088d1609931bff ==> Extracting libvori-220621-hcgtdwo3u32k22we2tb7xth3v3yo5g3n from binary cache ==> libvori: Successfully installed libvori-220621-hcgtdwo3u32k22we2tb7xth3v3yo5g3n Search: 0.00s. Fetch: 0.54s. Install: 0.73s. Extract: 0.06s. Relocate: 0.02s. Total: 1.27s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvori-220621-hcgtdwo3u32k22we2tb7xth3v3yo5g3n ==> Installing libvori-220621-hcgtdwo3u32k22we2tb7xth3v3yo5g3n /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /rrr54t7dofuuympaoyj5riwmgy63pvun # mimalloc@3.2.7~build_tests~debug_full~ipo~local_dynamic_tls+override+padding~secure~see_asm~show_errors~skip_collect_on_exit~use_cxx~xmalloc build_system=cmake build_type=Release generator=make libs:=object,shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/88/88f94db9553eaa66cac5697da7b6dc4a6174ffe96b5e99e024fc7e0a7609a227 ==> Extracting mimalloc-3.2.7-rrr54t7dofuuympaoyj5riwmgy63pvun from binary cache ==> mimalloc: Successfully installed mimalloc-3.2.7-rrr54t7dofuuympaoyj5riwmgy63pvun Search: 0.00s. Fetch: 0.67s. Install: 1.21s. Extract: 0.03s. Relocate: 0.01s. Total: 1.88s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mimalloc-3.2.7-rrr54t7dofuuympaoyj5riwmgy63pvun ==> Installing mimalloc-3.2.7-rrr54t7dofuuympaoyj5riwmgy63pvun /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /eovtczize6y55pd65zothvkjij3yvgpw # yaml-cpp@0.8.0~ipo+pic+shared~tests build_system=cmake build_type=Release generator=make patches:=0bb42be platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/62/626471ab40c03584866092d59787a65dcf3409d3d640acd85616ca651c1cb6e2 ==> Extracting yaml-cpp-0.8.0-eovtczize6y55pd65zothvkjij3yvgpw from binary cache ==> yaml-cpp: Successfully installed yaml-cpp-0.8.0-eovtczize6y55pd65zothvkjij3yvgpw Search: 0.00s. Fetch: 0.59s. Install: 0.40s. Extract: 0.02s. Relocate: 0.05s. Total: 0.99s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/yaml-cpp-0.8.0-eovtczize6y55pd65zothvkjij3yvgpw ==> Installing yaml-cpp-0.8.0-eovtczize6y55pd65zothvkjij3yvgpw /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /j5q737f23wgwflmzfttmmxxn4f6i2zip # snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f6/f61509f21586f78becf4864815d56a7a55b167867632bbce40345e5b5173ca59 ==> Extracting snappy-1.2.1-j5q737f23wgwflmzfttmmxxn4f6i2zip from binary cache ==> snappy: Successfully installed snappy-1.2.1-j5q737f23wgwflmzfttmmxxn4f6i2zip Search: 0.00s. Fetch: 0.48s. Install: 0.03s. Extract: 0.01s. Relocate: 0.00s. Total: 0.51s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/snappy-1.2.1-j5q737f23wgwflmzfttmmxxn4f6i2zip ==> Installing snappy-1.2.1-j5q737f23wgwflmzfttmmxxn4f6i2zip /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /p4o5mu7acxtsiin2azzzqs3mxocnhdra # greenx@2.2+ac+gmp~ipo~lbasis+minmax~paw+shared build_system=cmake build_type=Release generator=make patches:=6d591e2,c0810c8 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/25/257fc14150180aee71d192048b04cd7c03eb5e0c28d22cdf44f4597595994a36 ==> Extracting greenx-2.2-p4o5mu7acxtsiin2azzzqs3mxocnhdra from binary cache ==> greenx: Successfully installed greenx-2.2-p4o5mu7acxtsiin2azzzqs3mxocnhdra Search: 0.00s. Fetch: 0.56s. Install: 1.62s. Extract: 0.03s. Relocate: 0.06s. Total: 2.18s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/greenx-2.2-p4o5mu7acxtsiin2azzzqs3mxocnhdra ==> Installing greenx-2.2-p4o5mu7acxtsiin2azzzqs3mxocnhdra /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /atmtlmckch3izytqyr4lgxyjd5wzym2h # nlohmann-json@3.12.0~ipo+multiple_headers build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9f/9fa560318ccef5a504b762891d395fdea378cc3211bdf9e73d0808daca000714 ==> Extracting nlohmann-json-3.12.0-atmtlmckch3izytqyr4lgxyjd5wzym2h from binary cache ==> nlohmann-json: Successfully installed nlohmann-json-3.12.0-atmtlmckch3izytqyr4lgxyjd5wzym2h Search: 0.00s. Fetch: 0.51s. Install: 0.43s. Extract: 0.06s. Relocate: 0.01s. Total: 0.95s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/nlohmann-json-3.12.0-atmtlmckch3izytqyr4lgxyjd5wzym2h ==> Installing nlohmann-json-3.12.0-atmtlmckch3izytqyr4lgxyjd5wzym2h /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /rq3dcyeit3p3fekiq3bt2mz6rtfxxu3n # toml11@4.3.0~ipo build_system=cmake build_type=Release cxx_std=17 generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/80/80ee6df8ed6890d1ecbe85092a50cc2c3353d29dcf51f2431ab8a6ed0ea2249e ==> Extracting toml11-4.3.0-rq3dcyeit3p3fekiq3bt2mz6rtfxxu3n from binary cache ==> toml11: Successfully installed toml11-4.3.0-rq3dcyeit3p3fekiq3bt2mz6rtfxxu3n Search: 0.00s. Fetch: 0.49s. Install: 2.30s. Extract: 0.02s. Relocate: 0.02s. Total: 2.80s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/toml11-4.3.0-rq3dcyeit3p3fekiq3bt2mz6rtfxxu3n ==> Installing toml11-4.3.0-rq3dcyeit3p3fekiq3bt2mz6rtfxxu3n /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ksgxrpev36r6khwvgcwlngay6meosbzg # eigen@5.0.1~blas~ipo~lapack~nightly~rocm build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/12/12f9b7971a9e2daa8a2559f824db44cacec11e9c009a325c02db97265726781d ==> Extracting eigen-5.0.1-ksgxrpev36r6khwvgcwlngay6meosbzg from binary cache ==> eigen: Successfully installed eigen-5.0.1-ksgxrpev36r6khwvgcwlngay6meosbzg Search: 0.00s. Fetch: 0.55s. Install: 0.32s. Extract: 0.26s. Relocate: 0.01s. Total: 0.87s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/eigen-5.0.1-ksgxrpev36r6khwvgcwlngay6meosbzg ==> Installing eigen-5.0.1-ksgxrpev36r6khwvgcwlngay6meosbzg /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /pxadrgiivxc4lx2nhesbenumrtejdkc3 # protobuf@3.13.0~ipo+shared build_system=cmake build_type=Release generator=make patches:=9b6dcfa platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9d/9dccdc85810427ba659376495a9fd18cf49f135aeb00863db5d79a7eaec259d7 ==> Extracting protobuf-3.13.0-pxadrgiivxc4lx2nhesbenumrtejdkc3 from binary cache ==> protobuf: Successfully installed protobuf-3.13.0-pxadrgiivxc4lx2nhesbenumrtejdkc3 Search: 0.00s. Fetch: 0.60s. Install: 1.77s. Extract: 0.16s. Relocate: 0.82s. Total: 2.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/protobuf-3.13.0-pxadrgiivxc4lx2nhesbenumrtejdkc3 ==> Installing protobuf-3.13.0-pxadrgiivxc4lx2nhesbenumrtejdkc3 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /pjve7xbb3wqopb2mid4byzq37wycqpb6 # toml-f@0.4.2~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/92/92283a585c952e28118ce1c1cf95a723ca959ed401f9df55b89973342dca4411 ==> Extracting toml-f-0.4.2-pjve7xbb3wqopb2mid4byzq37wycqpb6 from binary cache ==> toml-f: Successfully installed toml-f-0.4.2-pjve7xbb3wqopb2mid4byzq37wycqpb6 Search: 0.00s. Fetch: 0.58s. Install: 2.12s. Extract: 0.03s. Relocate: 0.01s. Total: 2.70s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/toml-f-0.4.2-pjve7xbb3wqopb2mid4byzq37wycqpb6 ==> Installing toml-f-0.4.2-pjve7xbb3wqopb2mid4byzq37wycqpb6 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /hrazqrcwr2525gtvrtpnudtoxbma32ok # zstd@1.5.7~ipo~programs build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ff/fff9ccbb8fb82ed0f09f549ae4e925416751ebf3815d1450ba5df50cccaf2d3d ==> Extracting zstd-1.5.7-hrazqrcwr2525gtvrtpnudtoxbma32ok from binary cache ==> zstd: Successfully installed zstd-1.5.7-hrazqrcwr2525gtvrtpnudtoxbma32ok Search: 0.00s. Fetch: 0.53s. Install: 1.25s. Extract: 0.08s. Relocate: 0.01s. Total: 1.78s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/zstd-1.5.7-hrazqrcwr2525gtvrtpnudtoxbma32ok ==> Installing zstd-1.5.7-hrazqrcwr2525gtvrtpnudtoxbma32ok /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /wnrh46y3mj264nfykrrhlx7n4ppmwt7w # ninja@1.13.0+re2c build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ea/eaecc29d6681d55e21f89c2519ee436505fb2154e3b60effc2f7e5f4c2000ae2 ==> Extracting ninja-1.13.0-wnrh46y3mj264nfykrrhlx7n4ppmwt7w from binary cache ==> ninja: Successfully installed ninja-1.13.0-wnrh46y3mj264nfykrrhlx7n4ppmwt7w Search: 0.00s. Fetch: 0.55s. Install: 0.28s. Extract: 0.11s. Relocate: 0.05s. Total: 0.84s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/ninja-1.13.0-wnrh46y3mj264nfykrrhlx7n4ppmwt7w ==> Installing ninja-1.13.0-wnrh46y3mj264nfykrrhlx7n4ppmwt7w /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /xnflitp5un4pmo4cynzmydqzg4rgadbl # gdbm@1.25 build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/0a/0a39df0316e2d290631127270969d256f1b3595d0aba1246a8b34a7a9f93fefc ==> Extracting gdbm-1.25-xnflitp5un4pmo4cynzmydqzg4rgadbl from binary cache ==> gdbm: Successfully installed gdbm-1.25-xnflitp5un4pmo4cynzmydqzg4rgadbl Search: 0.00s. Fetch: 0.51s. Install: 0.07s. Extract: 0.05s. Relocate: 0.00s. Total: 0.59s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/gdbm-1.25-xnflitp5un4pmo4cynzmydqzg4rgadbl ==> Installing gdbm-1.25-xnflitp5un4pmo4cynzmydqzg4rgadbl /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /7wjvhu2fmnuahmtzcyyly3cip4skanig # fmt@11.0.2~ipo+pic~shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/47/4714f2e3e99198456a0dd0f46c9a956915b0d4d6e1a7c79cf5089e7931559b7f ==> Extracting fmt-11.0.2-7wjvhu2fmnuahmtzcyyly3cip4skanig from binary cache ==> fmt: Successfully installed fmt-11.0.2-7wjvhu2fmnuahmtzcyyly3cip4skanig Search: 0.00s. Fetch: 0.56s. Install: 0.90s. Extract: 0.03s. Relocate: 0.01s. Total: 1.47s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fmt-11.0.2-7wjvhu2fmnuahmtzcyyly3cip4skanig ==> Installing fmt-11.0.2-7wjvhu2fmnuahmtzcyyly3cip4skanig ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /anmlrk4q5vimcf23q7sn63pan4zn2pqp # pthreadpool@2023-08-29~ipo build_system=cmake build_type=Release commit=4fe0e1e183925bf8cfa6aae24237e724a96479b8 generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/72/72a73330b34c947c8d6a59b8642e3b35138d87215eb41b29fa26ad1e6c5fc8c0 ==> Extracting pthreadpool-2023-08-29-anmlrk4q5vimcf23q7sn63pan4zn2pqp from binary cache ==> pthreadpool: Successfully installed pthreadpool-2023-08-29-anmlrk4q5vimcf23q7sn63pan4zn2pqp Search: 0.00s. Fetch: 0.51s. Install: 0.13s. Extract: 0.01s. Relocate: 0.06s. Total: 0.64s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pthreadpool-2023-08-29-anmlrk4q5vimcf23q7sn63pan4zn2pqp ==> Installing pthreadpool-2023-08-29-anmlrk4q5vimcf23q7sn63pan4zn2pqp ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /bvu6kbbtaotdzgmuoyusxceonaecrzvs # c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9e/9eb397f21df97e0b48102b2650a4a0995fad4b98ce92cdc71b66e3aa090338c6 ==> Extracting c-blosc2-2.15.1-bvu6kbbtaotdzgmuoyusxceonaecrzvs from binary cache ==> c-blosc2: Successfully installed c-blosc2-2.15.1-bvu6kbbtaotdzgmuoyusxceonaecrzvs Search: 0.00s. Fetch: 0.51s. Install: 0.34s. Extract: 0.04s. Relocate: 0.06s. Total: 0.85s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/c-blosc2-2.15.1-bvu6kbbtaotdzgmuoyusxceonaecrzvs ==> Installing c-blosc2-2.15.1-bvu6kbbtaotdzgmuoyusxceonaecrzvs /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /o4deo4kzgh6gvyawysenbkomfsz7vowr # binutils@2.45.1~debuginfod~gas~gprofng~headers~interwork~ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a2/a2df1a8ccbbf137d784b2cdd6d7e74b818d84d038fa94f73830743627c3bef3f ==> Extracting binutils-2.45.1-o4deo4kzgh6gvyawysenbkomfsz7vowr from binary cache ==> binutils: Successfully installed binutils-2.45.1-o4deo4kzgh6gvyawysenbkomfsz7vowr Search: 0.00s. Fetch: 0.53s. Install: 0.21s. Extract: 0.14s. Relocate: 0.05s. Total: 0.74s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/binutils-2.45.1-o4deo4kzgh6gvyawysenbkomfsz7vowr ==> Installing binutils-2.45.1-o4deo4kzgh6gvyawysenbkomfsz7vowr /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /nhjsyousbysb4smrkdt7kv6rrtvkoet4 # fxdiv@2020-04-17~ipo build_system=cmake build_type=Release commit=b408327ac2a15ec3e43352421954f5b1967701d1 generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/10/102e09b2916024a2b9b1009945e9270fb4c6d11107bd456748cb76c112969718 ==> Extracting fxdiv-2020-04-17-nhjsyousbysb4smrkdt7kv6rrtvkoet4 from binary cache ==> fxdiv: Successfully installed fxdiv-2020-04-17-nhjsyousbysb4smrkdt7kv6rrtvkoet4 Search: 0.00s. Fetch: 0.49s. Install: 0.21s. Extract: 0.01s. Relocate: 0.06s. Total: 0.70s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fxdiv-2020-04-17-nhjsyousbysb4smrkdt7kv6rrtvkoet4 ==> Installing fxdiv-2020-04-17-nhjsyousbysb4smrkdt7kv6rrtvkoet4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /gsi7dyzb2htqtb6bl3wf4cfstlrdc3q6 # meson@1.8.5 build_system=python_pip patches:=0f0b1bd platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/61/6199cc4a0f17505d6c6a2c000209b6a2f95a4489bcd7a62e6bc84356f4c1b733 ==> Extracting meson-1.8.5-gsi7dyzb2htqtb6bl3wf4cfstlrdc3q6 from binary cache ==> meson: Successfully installed meson-1.8.5-gsi7dyzb2htqtb6bl3wf4cfstlrdc3q6 Search: 0.00s. Fetch: 0.60s. Install: 0.54s. Extract: 0.26s. Relocate: 0.26s. Total: 1.14s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/meson-1.8.5-gsi7dyzb2htqtb6bl3wf4cfstlrdc3q6 ==> Installing meson-1.8.5-gsi7dyzb2htqtb6bl3wf4cfstlrdc3q6 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /mqn4nffjcfv3c3yi3qsyemzlkyticceo # cnpy@master~ipo build_system=cmake build_type=Release commit=4e8810b1a8637695171ed346ce68f6984e585ef4 generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1c/1cf92bd1ee26aa5f7adf922c4f8fedfdeaef940663f54b563f704cf4e3d1df9e ==> Extracting cnpy-master-mqn4nffjcfv3c3yi3qsyemzlkyticceo from binary cache ==> cnpy: Successfully installed cnpy-master-mqn4nffjcfv3c3yi3qsyemzlkyticceo Search: 0.00s. Fetch: 0.56s. Install: 0.37s. Extract: 0.05s. Relocate: 0.12s. Total: 0.94s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cnpy-master-mqn4nffjcfv3c3yi3qsyemzlkyticceo ==> Installing cnpy-master-mqn4nffjcfv3c3yi3qsyemzlkyticceo /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /eitqn55hqz7zbhfonyka6suxi4ovom7o # 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=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/5e/5e3fcc87232462497f40ced49ef2ef0104b74ea81525d8bd2d18a1cb2a70cfd0 ==> Extracting sz-2.1.12.5-eitqn55hqz7zbhfonyka6suxi4ovom7o from binary cache ==> sz: Successfully installed sz-2.1.12.5-eitqn55hqz7zbhfonyka6suxi4ovom7o Search: 0.00s. Fetch: 0.52s. Install: 0.12s. Extract: 0.04s. Relocate: 0.07s. Total: 0.64s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sz-2.1.12.5-eitqn55hqz7zbhfonyka6suxi4ovom7o ==> Installing sz-2.1.12.5-eitqn55hqz7zbhfonyka6suxi4ovom7o /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ywodurr63vmsjjnj7btfqldk6sydzbv3 # spdlog@1.15.0~ipo+shared build_system=cmake build_type=Release cxxstd=14 generator=make patches:=5ed92f4,fd4cbb1,fdc325d platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/81/81c23bc0592093e7900a3b0ca31a1c6483df8ffb302ecf1b3a6e4f8ead8cba94 ==> Extracting spdlog-1.15.0-ywodurr63vmsjjnj7btfqldk6sydzbv3 from binary cache ==> spdlog: Successfully installed spdlog-1.15.0-ywodurr63vmsjjnj7btfqldk6sydzbv3 Search: 0.00s. Fetch: 0.56s. Install: 0.09s. Extract: 0.03s. Relocate: 0.00s. Total: 0.65s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spdlog-1.15.0-ywodurr63vmsjjnj7btfqldk6sydzbv3 ==> Installing spdlog-1.15.0-ywodurr63vmsjjnj7btfqldk6sydzbv3 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /5x3kh7iqputp7bidlq5keh3pl42pr2mm # perl@5.42.0+cpanm+opcode+open+shared+threads build_system=generic platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/09/090a44888a18d6d5c7139237672571765d54d05ee8468d4143eb3623a675ee26 ==> Extracting perl-5.42.0-5x3kh7iqputp7bidlq5keh3pl42pr2mm from binary cache ==> perl: Successfully installed perl-5.42.0-5x3kh7iqputp7bidlq5keh3pl42pr2mm Search: 0.00s. Fetch: 0.88s. Install: 1.62s. Extract: 1.54s. Relocate: 0.06s. Total: 2.50s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/perl-5.42.0-5x3kh7iqputp7bidlq5keh3pl42pr2mm ==> Installing perl-5.42.0-5x3kh7iqputp7bidlq5keh3pl42pr2mm /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /eninl6k24gsiyihi5gjkx3t2mjj7b4ls # cpuinfo@2025-11-14~ipo build_system=cmake build_type=Release commit=f858c30bcb16f8effd5ff46996f0514539e17abc generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f7/f750d89cfc2510d4590bc91eb935940bb940c580e5e9026ee148c182f9f690da ==> Extracting cpuinfo-2025-11-14-eninl6k24gsiyihi5gjkx3t2mjj7b4ls from binary cache ==> cpuinfo: Successfully installed cpuinfo-2025-11-14-eninl6k24gsiyihi5gjkx3t2mjj7b4ls Search: 0.00s. Fetch: 0.55s. Install: 0.29s. Extract: 0.01s. Relocate: 0.26s. Total: 0.84s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cpuinfo-2025-11-14-eninl6k24gsiyihi5gjkx3t2mjj7b4ls ==> Installing cpuinfo-2025-11-14-eninl6k24gsiyihi5gjkx3t2mjj7b4ls /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /wumutvj4w5qw3efljcjthn2bdmm2b7e2 # sleef@3.8~ipo build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/76/76a7952d824a7a77dbe0004329fec1b01f925342eb7b5a16066b534031e2f690 ==> Extracting sleef-3.8-wumutvj4w5qw3efljcjthn2bdmm2b7e2 from binary cache ==> sleef: Successfully installed sleef-3.8-wumutvj4w5qw3efljcjthn2bdmm2b7e2 Search: 0.00s. Fetch: 0.52s. Install: 0.48s. Extract: 0.11s. Relocate: 0.19s. Total: 1.01s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sleef-3.8-wumutvj4w5qw3efljcjthn2bdmm2b7e2 ==> Installing sleef-3.8-wumutvj4w5qw3efljcjthn2bdmm2b7e2 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /xc2rnhirtvcoxbznl6ahmhp7tjh3molq # libxml2@2.15.1~ipo+pic~python+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3c/3cecfef8ae9cdd7a490006f06f7269f5d61536ed22cd89738560ccf7921c4281 ==> Extracting libxml2-2.15.1-xc2rnhirtvcoxbznl6ahmhp7tjh3molq from binary cache ==> libxml2: Successfully installed libxml2-2.15.1-xc2rnhirtvcoxbznl6ahmhp7tjh3molq Search: 0.00s. Fetch: 0.52s. Install: 1.45s. Extract: 0.07s. Relocate: 0.02s. Total: 1.97s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxml2-2.15.1-xc2rnhirtvcoxbznl6ahmhp7tjh3molq ==> Installing libxml2-2.15.1-xc2rnhirtvcoxbznl6ahmhp7tjh3molq /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /mfcc7vh5ulaqhcrn77dobbhtlpiatwwc # py-protobuf@3.13.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/30/303430201f990ad34cfb9d3fe6b03ca548956dad8a2b342abd64418da1a18629 ==> Extracting py-protobuf-3.13.0-mfcc7vh5ulaqhcrn77dobbhtlpiatwwc from binary cache ==> py-protobuf: Successfully installed py-protobuf-3.13.0-mfcc7vh5ulaqhcrn77dobbhtlpiatwwc Search: 0.00s. Fetch: 0.66s. Install: 0.09s. Extract: 0.05s. Relocate: 0.02s. Total: 0.75s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-protobuf-3.13.0-mfcc7vh5ulaqhcrn77dobbhtlpiatwwc ==> Installing py-protobuf-3.13.0-mfcc7vh5ulaqhcrn77dobbhtlpiatwwc /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ooqmgkwnlivo3jmgshkfxq3psxfwft5i # fp16@2020-05-14~ipo build_system=cmake build_type=Release commit=4dfe081cf6bcd15db339cf2680b9281b8451eeb3 generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/35/35ba368b49d9d79c868b45dc4158a556aaf91af56db6e503c988195e96784eb6 ==> Extracting fp16-2020-05-14-ooqmgkwnlivo3jmgshkfxq3psxfwft5i from binary cache ==> fp16: Successfully installed fp16-2020-05-14-ooqmgkwnlivo3jmgshkfxq3psxfwft5i Search: 0.00s. Fetch: 0.48s. Install: 0.42s. Extract: 0.01s. Relocate: 0.07s. Total: 0.90s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fp16-2020-05-14-ooqmgkwnlivo3jmgshkfxq3psxfwft5i ==> Installing fp16-2020-05-14-ooqmgkwnlivo3jmgshkfxq3psxfwft5i ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /mrnaqetgdlxhvwhz2tuuyqpm74jntwix # libxcrypt@4.4.38~obsolete_api build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b5/b53c751f95990cf9a50f226213e464d52b7563e47f0ef69afd04d0bd0ee6cd69 ==> Extracting libxcrypt-4.4.38-mrnaqetgdlxhvwhz2tuuyqpm74jntwix from binary cache ==> libxcrypt: Successfully installed libxcrypt-4.4.38-mrnaqetgdlxhvwhz2tuuyqpm74jntwix Search: 0.00s. Fetch: 0.46s. Install: 0.33s. Extract: 0.03s. Relocate: 0.16s. Total: 0.80s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxcrypt-4.4.38-mrnaqetgdlxhvwhz2tuuyqpm74jntwix ==> Installing libxcrypt-4.4.38-mrnaqetgdlxhvwhz2tuuyqpm74jntwix ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /o6jhsobgihse2ybvaakvz27h6epp7fye # libxc@7.0.0~cuda+fhc+fortran~ipo+kxc~lxc+shared build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9e/9ecd5469f4d162ff157c06fe2f05901a7b482fb0e78f6b056b0ceda9067284b1 ==> Extracting libxc-7.0.0-o6jhsobgihse2ybvaakvz27h6epp7fye from binary cache ==> libxc: Successfully installed libxc-7.0.0-o6jhsobgihse2ybvaakvz27h6epp7fye Search: 0.00s. Fetch: 0.81s. Install: 0.72s. Extract: 0.67s. Relocate: 0.03s. Total: 1.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libxc-7.0.0-o6jhsobgihse2ybvaakvz27h6epp7fye ==> Installing libxc-7.0.0-o6jhsobgihse2ybvaakvz27h6epp7fye /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /nlxugzsfwbnxeggt6ptlif4xgo6nqgj3 # blaspp@2025.05.28~cuda~ipo+openmp~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/cb/cb4b3a4688f6b296150368d401668620b9185813dc9e7653ec6b00baa1f7717e ==> Extracting blaspp-2025.05.28-nlxugzsfwbnxeggt6ptlif4xgo6nqgj3 from binary cache ==> blaspp: Successfully installed blaspp-2025.05.28-nlxugzsfwbnxeggt6ptlif4xgo6nqgj3 Search: 0.00s. Fetch: 0.59s. Install: 0.98s. Extract: 0.04s. Relocate: 0.02s. Total: 1.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/blaspp-2025.05.28-nlxugzsfwbnxeggt6ptlif4xgo6nqgj3 ==> Installing blaspp-2025.05.28-nlxugzsfwbnxeggt6ptlif4xgo6nqgj3 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /4csbtemdjjtmoeazhsyegcurg5huzp4j # json-c@0.18~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/63/63ab0197a398f95a611a61da70daaa953340b7b31bc5fe569665d0dd75ecbfc1 ==> Extracting json-c-0.18-4csbtemdjjtmoeazhsyegcurg5huzp4j from binary cache ==> json-c: Successfully installed json-c-0.18-4csbtemdjjtmoeazhsyegcurg5huzp4j Search: 0.00s. Fetch: 0.50s. Install: 0.69s. Extract: 0.02s. Relocate: 0.12s. Total: 1.19s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/json-c-0.18-4csbtemdjjtmoeazhsyegcurg5huzp4j ==> Installing json-c-0.18-4csbtemdjjtmoeazhsyegcurg5huzp4j /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ps3lugswyvajs4tq4ypo256z6krb3hia # blt@0.7.1 build_system=generic patches:=116702b platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b6/b6c7a2a04327bf137ab0122f97e5cea7b589deb28e177103bfaf13af065e9da9 ==> Extracting blt-0.7.1-ps3lugswyvajs4tq4ypo256z6krb3hia from binary cache ==> blt: Successfully installed blt-0.7.1-ps3lugswyvajs4tq4ypo256z6krb3hia Search: 0.00s. Fetch: 0.54s. Install: 2.04s. Extract: 0.23s. Relocate: 0.01s. Total: 2.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/blt-0.7.1-ps3lugswyvajs4tq4ypo256z6krb3hia ==> Installing blt-0.7.1-ps3lugswyvajs4tq4ypo256z6krb3hia /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /mszmeu7tzx5mtu4cnwfr72jjbo7ecneh # py-meson-python@0.19.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/43/437c4dee73f5ee223e378879838899803c0c236beafd7892755cfeecf940b0ab ==> Extracting py-meson-python-0.19.0-mszmeu7tzx5mtu4cnwfr72jjbo7ecneh from binary cache ==> py-meson-python: Successfully installed py-meson-python-0.19.0-mszmeu7tzx5mtu4cnwfr72jjbo7ecneh Search: 0.00s. Fetch: 0.55s. Install: 0.16s. Extract: 0.01s. Relocate: 0.03s. Total: 0.71s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-meson-python-0.19.0-mszmeu7tzx5mtu4cnwfr72jjbo7ecneh ==> Installing py-meson-python-0.19.0-mszmeu7tzx5mtu4cnwfr72jjbo7ecneh /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /yzwnuw6dq7tmf6u26osiqalxispr7cqb # jonquil@0.3.0~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3d/3da781cdfa874afd6b871dec47e986e5bc464754cb9e28799f80b5776c52e5df ==> Extracting jonquil-0.3.0-yzwnuw6dq7tmf6u26osiqalxispr7cqb from binary cache ==> jonquil: Successfully installed jonquil-0.3.0-yzwnuw6dq7tmf6u26osiqalxispr7cqb Search: 0.00s. Fetch: 0.50s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.54s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/jonquil-0.3.0-yzwnuw6dq7tmf6u26osiqalxispr7cqb ==> Installing jonquil-0.3.0-yzwnuw6dq7tmf6u26osiqalxispr7cqb /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /tth633bckiiq7rdgqz573lebw553c5vc # pace@2025.12.4~ipo+pic~shared build_system=cmake build_type=Release commit=8d0483447e94d17e01cbc1826a88cae1d8c3aab6 generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1c/1c575df5c643d5d328f815da4ce06d5c31eebe4e19e7a563aacbf93b2a0a48be ==> Extracting pace-2025.12.4-tth633bckiiq7rdgqz573lebw553c5vc from binary cache ==> pace: Successfully installed pace-2025.12.4-tth633bckiiq7rdgqz573lebw553c5vc Search: 0.00s. Fetch: 0.56s. Install: 0.32s. Extract: 0.05s. Relocate: 0.02s. Total: 0.89s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pace-2025.12.4-tth633bckiiq7rdgqz573lebw553c5vc ==> Installing pace-2025.12.4-tth633bckiiq7rdgqz573lebw553c5vc /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ukdwjzkhzyohqysw2hn3ym2fzffcbdzy # camp@2025.09.2~cuda~ipo~omptarget+openmp~rocm~sycl~tests build_system=cmake build_type=Release commit=4070ce93a802849d61037310a87c50cc24c9e498 generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/19/193bdcdc1d6c2ea18a9c5a67fb99637d25f33cb8a861e6d7891f97b192373a05 ==> Extracting camp-2025.09.2-ukdwjzkhzyohqysw2hn3ym2fzffcbdzy from binary cache ==> camp: Successfully installed camp-2025.09.2-ukdwjzkhzyohqysw2hn3ym2fzffcbdzy Search: 0.00s. Fetch: 0.53s. Install: 0.04s. Extract: 0.02s. Relocate: 0.00s. Total: 0.58s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/camp-2025.09.2-ukdwjzkhzyohqysw2hn3ym2fzffcbdzy ==> Installing camp-2025.09.2-ukdwjzkhzyohqysw2hn3ym2fzffcbdzy ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /smv56uksyueaxosb4hgck7kiqsyj5oyy # xrootd@5.9.1~client_only~davix+ec+http~ipo~krb5~python+readline~scitokens-cpp build_system=cmake build_type=Release cxxstd=17 generator=make patches:=0d03eed platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/49/49cad63775efadeaed699dac9061aef4dcb253d55239da36fa7c6cec2f47edbd ==> Extracting xrootd-5.9.1-smv56uksyueaxosb4hgck7kiqsyj5oyy from binary cache ==> xrootd: Successfully installed xrootd-5.9.1-smv56uksyueaxosb4hgck7kiqsyj5oyy Search: 0.00s. Fetch: 0.65s. Install: 0.53s. Extract: 0.25s. Relocate: 0.14s. Total: 1.19s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/xrootd-5.9.1-smv56uksyueaxosb4hgck7kiqsyj5oyy ==> Installing xrootd-5.9.1-smv56uksyueaxosb4hgck7kiqsyj5oyy ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /6l6a5ibvzkbvy4alpsijiswxn2jkkga5 # py-tqdm@4.67.1~notebook~telegram build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7e/7e65676a26bd8bad3af63c5768812bfd953b631c26b6fe2309e313715cee5aa6 ==> Extracting py-tqdm-4.67.1-6l6a5ibvzkbvy4alpsijiswxn2jkkga5 from binary cache ==> py-tqdm: Successfully installed py-tqdm-4.67.1-6l6a5ibvzkbvy4alpsijiswxn2jkkga5 Search: 0.00s. Fetch: 0.55s. Install: 0.05s. Extract: 0.03s. Relocate: 0.02s. Total: 0.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-tqdm-4.67.1-6l6a5ibvzkbvy4alpsijiswxn2jkkga5 ==> Installing py-tqdm-4.67.1-6l6a5ibvzkbvy4alpsijiswxn2jkkga5 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /tf5xiyrz7rqbajhscrzw3jmqryr3iy7c # mctc-lib@0.3.2~ipo~json~openmp build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/9c/9cedda498c28eb2739b99201a2e92ad294d50d511ac9ad33f35dc8f2bb73a8e4 ==> Extracting mctc-lib-0.3.2-tf5xiyrz7rqbajhscrzw3jmqryr3iy7c from binary cache ==> mctc-lib: Successfully installed mctc-lib-0.3.2-tf5xiyrz7rqbajhscrzw3jmqryr3iy7c Search: 0.00s. Fetch: 0.48s. Install: 0.06s. Extract: 0.03s. Relocate: 0.00s. Total: 0.54s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mctc-lib-0.3.2-tf5xiyrz7rqbajhscrzw3jmqryr3iy7c ==> Installing mctc-lib-0.3.2-tf5xiyrz7rqbajhscrzw3jmqryr3iy7c /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /3w2biyv4xfmwdirwmpibpqdc52v4jan4 # py-hatchling@1.27.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/86/863831d109a6d9355ceba89228f9ab7f06ebcfdd3943b13fa124984f4daf14e0 ==> Extracting py-hatchling-1.27.0-3w2biyv4xfmwdirwmpibpqdc52v4jan4 from binary cache ==> py-hatchling: Successfully installed py-hatchling-1.27.0-3w2biyv4xfmwdirwmpibpqdc52v4jan4 Search: 0.00s. Fetch: 0.49s. Install: 0.07s. Extract: 0.04s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-hatchling-1.27.0-3w2biyv4xfmwdirwmpibpqdc52v4jan4 ==> Installing py-hatchling-1.27.0-3w2biyv4xfmwdirwmpibpqdc52v4jan4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /4vnatzngwgnbbavpgja3mssn2zbwvnt5 # libarchive@3.8.5+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e7/e765ac10ec6070e0cfb3526f08f0c683003b34019bc437254230e914e15b250c ==> Extracting libarchive-3.8.5-4vnatzngwgnbbavpgja3mssn2zbwvnt5 from binary cache ==> libarchive: Successfully installed libarchive-3.8.5-4vnatzngwgnbbavpgja3mssn2zbwvnt5 Search: 0.00s. Fetch: 0.59s. Install: 0.22s. Extract: 0.16s. Relocate: 0.03s. Total: 0.81s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libarchive-3.8.5-4vnatzngwgnbbavpgja3mssn2zbwvnt5 ==> Installing libarchive-3.8.5-4vnatzngwgnbbavpgja3mssn2zbwvnt5 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /goebcjz2kewu3uqfgr4lxheplqtlrd42 # pugixml@1.14~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/e0/e0f89aedb220278066d0051712653079cfbcbe1e6e8c7975d142393cc0cfd5c6 ==> Extracting pugixml-1.14-goebcjz2kewu3uqfgr4lxheplqtlrd42 from binary cache ==> pugixml: Successfully installed pugixml-1.14-goebcjz2kewu3uqfgr4lxheplqtlrd42 Search: 0.00s. Fetch: 0.56s. Install: 0.81s. Extract: 0.02s. Relocate: 0.02s. Total: 1.38s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pugixml-1.14-goebcjz2kewu3uqfgr4lxheplqtlrd42 ==> Installing pugixml-1.14-goebcjz2kewu3uqfgr4lxheplqtlrd42 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /i6vl37mlsk6g4zldpflftl33n24jhjl4 # lapackpp@2025.05.28~cuda~ipo~rocm+shared~sycl build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f3/f3dfcfcdf4db8f8d780b99a54ec252824b71816b49fbcc943a29795edfbdde53 ==> Extracting lapackpp-2025.05.28-i6vl37mlsk6g4zldpflftl33n24jhjl4 from binary cache ==> lapackpp: Successfully installed lapackpp-2025.05.28-i6vl37mlsk6g4zldpflftl33n24jhjl4 Search: 0.00s. Fetch: 0.49s. Install: 0.28s. Extract: 0.03s. Relocate: 0.12s. Total: 0.78s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/lapackpp-2025.05.28-i6vl37mlsk6g4zldpflftl33n24jhjl4 ==> Installing lapackpp-2025.05.28-i6vl37mlsk6g4zldpflftl33n24jhjl4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /6v7rs7ysrxy6buznq2qvxfvn7fed4oql # py-numpy@1.26.4 build_system=python_pip patches:=873745d platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a1/a13ca5da8b41308e58a91b5719171f094b51d256ebbbb496d19fbb06ec492726 ==> Extracting py-numpy-1.26.4-6v7rs7ysrxy6buznq2qvxfvn7fed4oql from binary cache ==> py-numpy: Successfully installed py-numpy-1.26.4-6v7rs7ysrxy6buznq2qvxfvn7fed4oql Search: 0.00s. Fetch: 0.78s. Install: 0.88s. Extract: 0.78s. Relocate: 0.08s. Total: 1.66s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-numpy-1.26.4-6v7rs7ysrxy6buznq2qvxfvn7fed4oql ==> Installing py-numpy-1.26.4-6v7rs7ysrxy6buznq2qvxfvn7fed4oql /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ddf7f5au25arruzmzvhopok42mkpf2lm # tblite@0.5.0~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8d/8d6b99303a0e788ef0436aed961128fdde4024450b766f8365d38fdca5a45090 ==> Extracting tblite-0.5.0-ddf7f5au25arruzmzvhopok42mkpf2lm from binary cache ==> tblite: Successfully installed tblite-0.5.0-ddf7f5au25arruzmzvhopok42mkpf2lm Search: 0.00s. Fetch: 0.66s. Install: 0.39s. Extract: 0.25s. Relocate: 0.02s. Total: 1.05s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/tblite-0.5.0-ddf7f5au25arruzmzvhopok42mkpf2lm ==> Installing tblite-0.5.0-ddf7f5au25arruzmzvhopok42mkpf2lm /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /plq3pfyod7l7j53hwb76kxpmjxffkbxx # hwloc@2.12.2~cairo~cuda~gl~level_zero~libudev+libxml2~nvml~opencl+pci~rocm build_system=autotools libs:=shared,static platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/00/00adc5fa4af850051fba484fc9d298f751677d921857b44a602c1504f7d47cbe ==> Extracting hwloc-2.12.2-plq3pfyod7l7j53hwb76kxpmjxffkbxx from binary cache ==> hwloc: Successfully installed hwloc-2.12.2-plq3pfyod7l7j53hwb76kxpmjxffkbxx Search: 0.00s. Fetch: 0.68s. Install: 0.26s. Extract: 0.21s. Relocate: 0.03s. Total: 0.94s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hwloc-2.12.2-plq3pfyod7l7j53hwb76kxpmjxffkbxx ==> Installing hwloc-2.12.2-plq3pfyod7l7j53hwb76kxpmjxffkbxx /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /vjan7sopyhrs5uinih4t5bys6asj7hhw # py-hatch-vcs@0.5.0 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/77/7743b5f65c9df516ce6d4ced724bad0332cc9b1d7f4f0b011f2b04719dd81ba7 ==> Extracting py-hatch-vcs-0.5.0-vjan7sopyhrs5uinih4t5bys6asj7hhw from binary cache ==> py-hatch-vcs: Successfully installed py-hatch-vcs-0.5.0-vjan7sopyhrs5uinih4t5bys6asj7hhw Search: 0.00s. Fetch: 0.45s. Install: 0.04s. Extract: 0.01s. Relocate: 0.00s. Total: 0.49s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-hatch-vcs-0.5.0-vjan7sopyhrs5uinih4t5bys6asj7hhw ==> Installing py-hatch-vcs-0.5.0-vjan7sopyhrs5uinih4t5bys6asj7hhw ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /buvabgkhgm3cmjeh7f74s47j5yb3x3al # mgard@1.6.0~cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release generator=make patches:=1c64ad2 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/01/011eba2d9ebfc4a7b1f0a01ad214413daaba55ad2b759a17186ec7971685ba7c ==> Extracting mgard-1.6.0-buvabgkhgm3cmjeh7f74s47j5yb3x3al from binary cache ==> mgard: Successfully installed mgard-1.6.0-buvabgkhgm3cmjeh7f74s47j5yb3x3al Search: 0.00s. Fetch: 0.69s. Install: 0.45s. Extract: 0.35s. Relocate: 0.03s. Total: 1.14s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mgard-1.6.0-buvabgkhgm3cmjeh7f74s47j5yb3x3al ==> Installing mgard-1.6.0-buvabgkhgm3cmjeh7f74s47j5yb3x3al ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /2jw7mefrjltuwxdn5bx2wzf3y7lgfiuu # mstore@0.3.0~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ba/ba9469b0c6f6aac42e6eaa83f6779783c9ca7c60b91e8e8dec91c34099163cbf ==> Extracting mstore-0.3.0-2jw7mefrjltuwxdn5bx2wzf3y7lgfiuu from binary cache ==> mstore: Successfully installed mstore-0.3.0-2jw7mefrjltuwxdn5bx2wzf3y7lgfiuu Search: 0.00s. Fetch: 0.53s. Install: 0.50s. Extract: 0.03s. Relocate: 0.03s. Total: 1.04s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mstore-0.3.0-2jw7mefrjltuwxdn5bx2wzf3y7lgfiuu ==> Installing mstore-0.3.0-2jw7mefrjltuwxdn5bx2wzf3y7lgfiuu /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /235obryzfbwhzpahgfiwfqy43ppe3ccb # multicharge@0.3.1~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a7/a755bf048a0c11ac34f0edae859d21e461737df15e356a1a706ad2a15579563b ==> Extracting multicharge-0.3.1-235obryzfbwhzpahgfiwfqy43ppe3ccb from binary cache ==> multicharge: Successfully installed multicharge-0.3.1-235obryzfbwhzpahgfiwfqy43ppe3ccb Search: 0.00s. Fetch: 0.59s. Install: 0.20s. Extract: 0.04s. Relocate: 0.03s. Total: 0.79s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/multicharge-0.3.1-235obryzfbwhzpahgfiwfqy43ppe3ccb ==> Installing multicharge-0.3.1-235obryzfbwhzpahgfiwfqy43ppe3ccb /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /42bw6xra4mhhhdharsxdbf6tv44hhci3 # py-networkx@2.7.1+default~extra build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/d9/d97af0340143c5740f0c7d5bf92b377de788f15bbc1dbb8ffe6a609091bfa501 ==> Extracting py-networkx-2.7.1-42bw6xra4mhhhdharsxdbf6tv44hhci3 from binary cache ==> py-networkx: Successfully installed py-networkx-2.7.1-42bw6xra4mhhhdharsxdbf6tv44hhci3 Search: 0.00s. Fetch: 0.63s. Install: 0.47s. Extract: 0.38s. Relocate: 0.07s. Total: 1.10s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-networkx-2.7.1-42bw6xra4mhhhdharsxdbf6tv44hhci3 ==> Installing py-networkx-2.7.1-42bw6xra4mhhhdharsxdbf6tv44hhci3 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /znb2lr5bpp44hiceouldat2zpefatvvi # psimd@2020-05-17~ipo build_system=cmake build_type=Release commit=072586a71b55b7f8c584153d223e95687148a900 generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/42/424d861e5f7ce54f0f862ff4d8054abf54b2fc7fefc43bb6e9ce09574061cc2e ==> Extracting psimd-2020-05-17-znb2lr5bpp44hiceouldat2zpefatvvi from binary cache ==> psimd: Successfully installed psimd-2020-05-17-znb2lr5bpp44hiceouldat2zpefatvvi Search: 0.00s. Fetch: 0.49s. Install: 0.74s. Extract: 0.01s. Relocate: 0.07s. Total: 1.23s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/psimd-2020-05-17-znb2lr5bpp44hiceouldat2zpefatvvi ==> Installing psimd-2020-05-17-znb2lr5bpp44hiceouldat2zpefatvvi ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /rvbv6d6vbsxzjop4qohctuf4sv4sloiw # simple-dftd3@1.2.1~ipo+openmp~python build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c4/c40fdee9efd2a6f03fb35b8de302dcf4b3657f59e37636df042bd658eac4e0b3 ==> Extracting simple-dftd3-1.2.1-rvbv6d6vbsxzjop4qohctuf4sv4sloiw from binary cache ==> simple-dftd3: Successfully installed simple-dftd3-1.2.1-rvbv6d6vbsxzjop4qohctuf4sv4sloiw Search: 0.00s. Fetch: 0.52s. Install: 0.12s. Extract: 0.06s. Relocate: 0.03s. Total: 0.64s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/simple-dftd3-1.2.1-rvbv6d6vbsxzjop4qohctuf4sv4sloiw ==> Installing simple-dftd3-1.2.1-rvbv6d6vbsxzjop4qohctuf4sv4sloiw ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zdh75qnftao3dcg5xpaf7ggp3yhrky4z # py-scikit-build-core@0.11.5~pyproject build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/8f/8f86bc85fb5c379ce1b621f2134e6135ac33070e337afc81da91d6649833ce50 ==> Extracting py-scikit-build-core-0.11.5-zdh75qnftao3dcg5xpaf7ggp3yhrky4z from binary cache ==> py-scikit-build-core: Successfully installed py-scikit-build-core-0.11.5-zdh75qnftao3dcg5xpaf7ggp3yhrky4z Search: 0.00s. Fetch: 0.54s. Install: 0.21s. Extract: 0.06s. Relocate: 0.13s. Total: 0.76s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-scikit-build-core-0.11.5-zdh75qnftao3dcg5xpaf7ggp3yhrky4z ==> Installing py-scikit-build-core-0.11.5-zdh75qnftao3dcg5xpaf7ggp3yhrky4z /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zhgyy5izyryujwtawoz2h7miy2esrmnd # mpich@4.3.2~argobots~cuda+fortran+hwloc+hydra~level_zero+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath~xpmem build_system=autotools datatype-engine=auto device=ch4 netmod=ofi pmi=default platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/52/5216eb75a6252d50445e46bdab876988bf28017428d340e9bbd717af6accfc4f ==> Extracting mpich-4.3.2-zhgyy5izyryujwtawoz2h7miy2esrmnd from binary cache ==> mpich: Successfully installed mpich-4.3.2-zhgyy5izyryujwtawoz2h7miy2esrmnd Search: 0.00s. Fetch: 0.72s. Install: 1.87s. Extract: 1.73s. Relocate: 0.06s. Total: 2.59s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mpich-4.3.2-zhgyy5izyryujwtawoz2h7miy2esrmnd ==> Installing mpich-4.3.2-zhgyy5izyryujwtawoz2h7miy2esrmnd /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zitqcn5rqlrbdd3va3yl2lje6xgwk72r # py-urllib3@2.6.3~brotli~socks build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/76/76f82cc3db1e6590b556ba41fc36f67795e8b53db9f509cd747e1e6d1f66a0c1 ==> Extracting py-urllib3-2.6.3-zitqcn5rqlrbdd3va3yl2lje6xgwk72r from binary cache ==> py-urllib3: Successfully installed py-urllib3-2.6.3-zitqcn5rqlrbdd3va3yl2lje6xgwk72r Search: 0.00s. Fetch: 0.47s. Install: 0.32s. Extract: 0.03s. Relocate: 0.00s. Total: 0.80s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-urllib3-2.6.3-zitqcn5rqlrbdd3va3yl2lje6xgwk72r ==> Installing py-urllib3-2.6.3-zitqcn5rqlrbdd3va3yl2lje6xgwk72r /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /rqlorjw5ormsiiccd74siwa5eowdovbu # py-filelock@3.19.1 build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/32/32bf3a7a6dcbb70e48506abc4a15570bd5dfd1abebd15e7b3284e3447fd5d324 ==> Extracting py-filelock-3.19.1-rqlorjw5ormsiiccd74siwa5eowdovbu from binary cache ==> py-filelock: Successfully installed py-filelock-3.19.1-rqlorjw5ormsiiccd74siwa5eowdovbu Search: 0.00s. Fetch: 0.52s. Install: 0.14s. Extract: 0.01s. Relocate: 0.00s. Total: 0.66s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-filelock-3.19.1-rqlorjw5ormsiiccd74siwa5eowdovbu ==> Installing py-filelock-3.19.1-rqlorjw5ormsiiccd74siwa5eowdovbu /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /o3x7bxlztc77jstqhuljbict2mabz6kk # py-fsspec@2025.9.0~http build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/eb/eb07c577d0b599926f39b893e29af064932a38c321ba11ac1ec9f706282a7b9e ==> Extracting py-fsspec-2025.9.0-o3x7bxlztc77jstqhuljbict2mabz6kk from binary cache ==> py-fsspec: Successfully installed py-fsspec-2025.9.0-o3x7bxlztc77jstqhuljbict2mabz6kk Search: 0.00s. Fetch: 0.48s. Install: 0.63s. Extract: 0.05s. Relocate: 0.00s. Total: 1.11s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-fsspec-2025.9.0-o3x7bxlztc77jstqhuljbict2mabz6kk ==> Installing py-fsspec-2025.9.0-o3x7bxlztc77jstqhuljbict2mabz6kk ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ncavyccd3ep5bizpha5szwc7gbncbitk # dbcsr@2.9.1~cuda~cuda_arch_35_k20x~examples~ipo+mpi+mpi_f08~opencl+openmp~rocm+shared~tests build_system=cmake build_type=Release generator=ninja smm=blas platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f2/f2eb59c1c7cd38b2c8c655ae7508d52e4affb17fe05b0a7223dc300c0f2c7f6a ==> Extracting dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk from binary cache ==> dbcsr: Successfully installed dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk Search: 0.00s. Fetch: 0.56s. Install: 0.18s. Extract: 0.12s. Relocate: 0.03s. Total: 0.74s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk ==> Installing dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /yelo627x5lwlqs2wfelytnrekeii4ovn # netlib-scalapack@2.2.2~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1b/1bb64d8e25d8a590928a856ebcf1f9abc05458213ace10842a1db088c9c68427 ==> Extracting netlib-scalapack-2.2.2-yelo627x5lwlqs2wfelytnrekeii4ovn from binary cache ==> netlib-scalapack: Successfully installed netlib-scalapack-2.2.2-yelo627x5lwlqs2wfelytnrekeii4ovn Search: 0.00s. Fetch: 0.64s. Install: 0.16s. Extract: 0.10s. Relocate: 0.03s. Total: 0.80s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/netlib-scalapack-2.2.2-yelo627x5lwlqs2wfelytnrekeii4ovn ==> Installing netlib-scalapack-2.2.2-yelo627x5lwlqs2wfelytnrekeii4ovn ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /5ybeetg7bupze7zgt2xiyzctxxo45yvv # hdf5@1.14.6~cxx+fortran+hl~ipo~java~map+mpi+shared~subfiling~szip~threadsafe+tools api=default build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/c1/c171557d119d9408079d231e0252d16f64109a928f34f71570b91d02db7e16c1 ==> Extracting hdf5-1.14.6-5ybeetg7bupze7zgt2xiyzctxxo45yvv from binary cache ==> hdf5: Successfully installed hdf5-1.14.6-5ybeetg7bupze7zgt2xiyzctxxo45yvv Search: 0.00s. Fetch: 0.71s. Install: 0.36s. Extract: 0.30s. Relocate: 0.04s. Total: 1.07s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/hdf5-1.14.6-5ybeetg7bupze7zgt2xiyzctxxo45yvv ==> Installing hdf5-1.14.6-5ybeetg7bupze7zgt2xiyzctxxo45yvv ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /bezjnadileusukwv6w2ovm52hxbov6ja # spla@1.6.1~cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/54/54fdc4b896a641071374e173388d68201edf21cc2ddb00b301a6da20ec757ce3 ==> Extracting spla-1.6.1-bezjnadileusukwv6w2ovm52hxbov6ja from binary cache ==> spla: Successfully installed spla-1.6.1-bezjnadileusukwv6w2ovm52hxbov6ja Search: 0.00s. Fetch: 0.55s. Install: 0.18s. Extract: 0.02s. Relocate: 0.14s. Total: 0.74s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spla-1.6.1-bezjnadileusukwv6w2ovm52hxbov6ja ==> Installing spla-1.6.1-bezjnadileusukwv6w2ovm52hxbov6ja /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /rvec43kgfmzcjx4w6c2prji6i7a4orp4 # py-requests@2.32.5~socks build_system=python_pip platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/56/5647990de38d9fb857af17fff574f5219c7bf2714057092747d182e884177500 ==> Extracting py-requests-2.32.5-rvec43kgfmzcjx4w6c2prji6i7a4orp4 from binary cache ==> py-requests: Successfully installed py-requests-2.32.5-rvec43kgfmzcjx4w6c2prji6i7a4orp4 Search: 0.00s. Fetch: 0.51s. Install: 0.05s. Extract: 0.02s. Relocate: 0.00s. Total: 0.56s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-requests-2.32.5-rvec43kgfmzcjx4w6c2prji6i7a4orp4 ==> Installing py-requests-2.32.5-rvec43kgfmzcjx4w6c2prji6i7a4orp4 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ijzpfu7t4ahcjvnkaa77vaj6v3bs4zid # boost@1.86.0~atomic~charconv~chrono~clanglibcpp~cobalt~container~context~contract~coroutine~date_time~debug~exception~fiber~filesystem~graph~graph_parallel~icu~iostreams~json~locale~log~math+mpi~mqtt5+multithreaded~nowide~numpy+pic~program_options~python~random~regex~serialization+shared~signals2~singlethreaded~stacktrace~system~taggedlayout~test~thread~timer~type_erasure~url~versionedlayout~wave build_system=generic cxxstd=17 patches:=a440f96 visibility=hidden platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1c/1cb56992fd82d8c85b7091086367851104b34fe0516f90ebd9b70ea86f2be4ac ==> Extracting boost-1.86.0-ijzpfu7t4ahcjvnkaa77vaj6v3bs4zid from binary cache ==> boost: Successfully installed boost-1.86.0-ijzpfu7t4ahcjvnkaa77vaj6v3bs4zid Search: 0.00s. Fetch: 0.73s. Install: 4.40s. Extract: 4.26s. Relocate: 0.08s. Total: 5.14s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/boost-1.86.0-ijzpfu7t4ahcjvnkaa77vaj6v3bs4zid ==> Installing boost-1.86.0-ijzpfu7t4ahcjvnkaa77vaj6v3bs4zid /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /sk7btd74ppxjeipbq3a7xe7m7napkgzt # plumed@2.10.0+gsl~metatomic+mpi~pytorch+shared arrayfire=none build_system=autotools optional_modules:=all patches:=d4d2b6a platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/05/051df9714dc3a47ffc165ed638f9b4702b43515e843a6a0d784b91b019a8cd52 ==> Extracting plumed-2.10.0-sk7btd74ppxjeipbq3a7xe7m7napkgzt from binary cache ==> plumed: Successfully installed plumed-2.10.0-sk7btd74ppxjeipbq3a7xe7m7napkgzt Search: 0.00s. Fetch: 0.74s. Install: 0.93s. Extract: 0.55s. Relocate: 0.24s. Total: 1.68s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/plumed-2.10.0-sk7btd74ppxjeipbq3a7xe7m7napkgzt ==> Installing plumed-2.10.0-sk7btd74ppxjeipbq3a7xe7m7napkgzt /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /n46azdxfwa73nullmy773lpp2h4signl # mimic-mcl@3.0.0~coverage+fortran~ipo+mpi_f08+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/58/58bd499decb8d70e60ef3eabfe3c3e56aaf22ff95e039127f48a70532267609a ==> Extracting mimic-mcl-3.0.0-n46azdxfwa73nullmy773lpp2h4signl from binary cache ==> mimic-mcl: Successfully installed mimic-mcl-3.0.0-n46azdxfwa73nullmy773lpp2h4signl Search: 0.00s. Fetch: 0.57s. Install: 0.07s. Extract: 0.01s. Relocate: 0.03s. Total: 0.65s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/mimic-mcl-3.0.0-n46azdxfwa73nullmy773lpp2h4signl ==> Installing mimic-mcl-3.0.0-n46azdxfwa73nullmy773lpp2h4signl /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /loemloxacq3qzmfxmic5ddixnblp74if # libsmeagol@1.2 build_system=makefile commit=fefed1bb4fceca584c3014debb169e8ed4ce1289 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/36/362b12cd42cf17c500e40373aaa8af481209e748fb2ec299dbc30857d653eb24 ==> Extracting libsmeagol-1.2-loemloxacq3qzmfxmic5ddixnblp74if from binary cache ==> libsmeagol: Successfully installed libsmeagol-1.2-loemloxacq3qzmfxmic5ddixnblp74if Search: 0.00s. Fetch: 0.69s. Install: 0.67s. Extract: 0.22s. Relocate: 0.14s. Total: 1.37s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libsmeagol-1.2-loemloxacq3qzmfxmic5ddixnblp74if ==> Installing libsmeagol-1.2-loemloxacq3qzmfxmic5ddixnblp74if /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /zdqypm5s5746clkmaptdzduqpvr7zsem # py-pybind11@3.0.1+ipo build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/5e/5e61736dcd47c21e7bb577a89752f4884e9fc7e7760bcc140dc5954517533ee5 ==> Extracting py-pybind11-3.0.1-zdqypm5s5746clkmaptdzduqpvr7zsem from binary cache ==> py-pybind11: Successfully installed py-pybind11-3.0.1-zdqypm5s5746clkmaptdzduqpvr7zsem Search: 0.00s. Fetch: 0.56s. Install: 0.19s. Extract: 0.06s. Relocate: 0.00s. Total: 0.75s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-pybind11-3.0.1-zdqypm5s5746clkmaptdzduqpvr7zsem ==> Installing py-pybind11-3.0.1-zdqypm5s5746clkmaptdzduqpvr7zsem ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /45wro2s2giyaj73dmk6mp2ckhglpihgb # costa@2.2.4~apps~benchmarks~ipo~profiling+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/91/91cae8faa50ed5196ba72be4094d9df3792e2a41038c35d60758cd92360e0aff ==> Extracting costa-2.2.4-45wro2s2giyaj73dmk6mp2ckhglpihgb from binary cache ==> costa: Successfully installed costa-2.2.4-45wro2s2giyaj73dmk6mp2ckhglpihgb Search: 0.00s. Fetch: 0.54s. Install: 0.23s. Extract: 0.02s. Relocate: 0.18s. Total: 0.77s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/costa-2.2.4-45wro2s2giyaj73dmk6mp2ckhglpihgb ==> Installing costa-2.2.4-45wro2s2giyaj73dmk6mp2ckhglpihgb ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /qc3gqzo6axx3neo5upl2dk66sz6a3onc # dftd4@3.7.0~ipo+openmp build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ece3765c4a65076fee2ee8e112d6f8b68f61613ee3bd0d2362539a69b1b91175 ==> Extracting dftd4-3.7.0-qc3gqzo6axx3neo5upl2dk66sz6a3onc from binary cache ==> dftd4: Successfully installed dftd4-3.7.0-qc3gqzo6axx3neo5upl2dk66sz6a3onc Search: 0.00s. Fetch: 0.58s. Install: 0.23s. Extract: 0.05s. Relocate: 0.01s. Total: 0.81s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dftd4-3.7.0-qc3gqzo6axx3neo5upl2dk66sz6a3onc ==> Installing dftd4-3.7.0-qc3gqzo6axx3neo5upl2dk66sz6a3onc /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /yqo5cc77vxcgfmcn4vnlrbh3ephji3hs # libint@2.11.2~cxx~debug+fma+fortran~generic+shared build_system=autotools tune=cp2k-lmax-5 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/1a/1aba8de2744ddae83b69f95009dbb7f675a8a25aa0a600dbc69b08d112045f4d ==> Extracting libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs from binary cache ==> libint: Successfully installed libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs Search: 0.00s. Fetch: 1.14s. Install: 1.95s. Extract: 1.86s. Relocate: 0.05s. Total: 3.10s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs ==> Installing libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /n5a47r6ipfnfb6plyhmytdxclabakv5o # trexio@2.5.0+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a5/a531c6bb104bf5aac4c3f546c20f3cd7f621a9f03f252fb923ff1506599b4ed1 ==> Extracting trexio-2.5.0-n5a47r6ipfnfb6plyhmytdxclabakv5o from binary cache ==> trexio: Successfully installed trexio-2.5.0-n5a47r6ipfnfb6plyhmytdxclabakv5o Search: 0.00s. Fetch: 0.48s. Install: 0.21s. Extract: 0.02s. Relocate: 0.01s. Total: 0.69s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/trexio-2.5.0-n5a47r6ipfnfb6plyhmytdxclabakv5o ==> Installing trexio-2.5.0-n5a47r6ipfnfb6plyhmytdxclabakv5o /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ra4uspilxhgkky4wpztfg5272td2otpm # elpa@2025.06.001~autotune~cuda+mpi+openmp~rocm build_system=autotools platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/73/73cf66cf963510969ba5b9d12512e16a8fb04ac606cda94c840090a6c8586782 ==> Extracting elpa-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm from binary cache ==> elpa: Successfully installed elpa-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm Search: 0.00s. Fetch: 0.71s. Install: 0.49s. Extract: 0.32s. Relocate: 0.14s. Total: 1.21s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/elpa-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm ==> Installing elpa-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /qkjmawkwzwjfamqkwgpaal7yogiofmuj # cosma@2.7.0~apps~cuda~gpu_direct~ipo~profiling~rocm+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ee/eeaa377962736d9ef84be713c0debc2aac54824c6639af2cc55c68b8963692f9 ==> Extracting cosma-2.7.0-qkjmawkwzwjfamqkwgpaal7yogiofmuj from binary cache ==> cosma: Successfully installed cosma-2.7.0-qkjmawkwzwjfamqkwgpaal7yogiofmuj Search: 0.00s. Fetch: 0.45s. Install: 0.13s. Extract: 0.09s. Relocate: 0.01s. Total: 0.59s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/cosma-2.7.0-qkjmawkwzwjfamqkwgpaal7yogiofmuj ==> Installing cosma-2.7.0-qkjmawkwzwjfamqkwgpaal7yogiofmuj ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /pvm6asi5hbdf5yfvaxyked7pqxpy7jpp # parmetis@4.0.3~gdb~int64~ipo+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/35/35005579318c578716e545c3f8f27a878bcd2d0920ba626d1952033cf0145347 ==> Extracting parmetis-4.0.3-pvm6asi5hbdf5yfvaxyked7pqxpy7jpp from binary cache ==> parmetis: Successfully installed parmetis-4.0.3-pvm6asi5hbdf5yfvaxyked7pqxpy7jpp Search: 0.00s. Fetch: 0.54s. Install: 0.05s. Extract: 0.01s. Relocate: 0.01s. Total: 0.60s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/parmetis-4.0.3-pvm6asi5hbdf5yfvaxyked7pqxpy7jpp ==> Installing parmetis-4.0.3-pvm6asi5hbdf5yfvaxyked7pqxpy7jpp /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /62q3z2uim6hpibn4z5ua4m7zzlqz6eyv # pika@0.34.0~apex~cuda~examples~generic_coroutines~ipo+mpi~rocm~sanitizers+shared~stdexec~tracy~valgrind build_system=cmake build_type=Release cxxstd=17 generator=ninja malloc=mimalloc platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ca/ca312ce3c113da8a911c2ac9dd9db1913f9d2b9376a466594de6fa4a93479cb7 ==> Extracting pika-0.34.0-62q3z2uim6hpibn4z5ua4m7zzlqz6eyv from binary cache ==> pika: Successfully installed pika-0.34.0-62q3z2uim6hpibn4z5ua4m7zzlqz6eyv Search: 0.00s. Fetch: 0.52s. Install: 0.40s. Extract: 0.17s. Relocate: 0.04s. Total: 0.92s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pika-0.34.0-62q3z2uim6hpibn4z5ua4m7zzlqz6eyv ==> Installing pika-0.34.0-62q3z2uim6hpibn4z5ua4m7zzlqz6eyv /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ddtbne6sywbroogwbtitog73b5azmrrk # fftw@3.3.10+mpi+openmp~pfft_patches+shared build_system=autotools patches:=872cff9 precision:=double,float platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f8/f8541f92aadb3f3ab42661c5ca58003d1ec97432a5ada6f163b66f8f2d480c1a ==> Extracting fftw-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk from binary cache ==> fftw: Successfully installed fftw-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk Search: 0.00s. Fetch: 0.68s. Install: 0.41s. Extract: 0.24s. Relocate: 0.14s. Total: 1.09s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/fftw-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk ==> Installing fftw-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /aptqc7tqg4trx27jvqrs2dvcmf63a5zv # umpire@2025.09.0~asan~backtrace+c~cuda~dev_benchmarks~device_alloc~deviceconst~examples+fmt_header_only~fortran~ipc_shmem~ipo+mpi~mpi3_shmem~numa~omptarget+openmp~rocm~sanitizer_tests+shared~sqlite_experimental~tools~werror build_system=cmake build_type=Release commit=6b0ea9edbbbc741c8a429768d946549cd3bd7d33 generator=make tests=none platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3c/3c0d369fabc45ab67b7b13afeb7ebe6e590f5ca3264803a9539fc28feef2035d ==> Extracting umpire-2025.09.0-aptqc7tqg4trx27jvqrs2dvcmf63a5zv from binary cache ==> umpire: Successfully installed umpire-2025.09.0-aptqc7tqg4trx27jvqrs2dvcmf63a5zv Search: 0.00s. Fetch: 0.56s. Install: 0.77s. Extract: 0.06s. Relocate: 0.14s. Total: 1.33s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/umpire-2025.09.0-aptqc7tqg4trx27jvqrs2dvcmf63a5zv ==> Installing umpire-2025.09.0-aptqc7tqg4trx27jvqrs2dvcmf63a5zv /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /3sqaozjeg4hmnxm2sqistjybj4jihbpj # conduit@0.9.5~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=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/84/843703da13b54c05daebb85792a28bfc13c14eeafb62b48d9f7e220bd9ed97d9 ==> Extracting conduit-0.9.5-3sqaozjeg4hmnxm2sqistjybj4jihbpj from binary cache ==> conduit: Successfully installed conduit-0.9.5-3sqaozjeg4hmnxm2sqistjybj4jihbpj Search: 0.00s. Fetch: 0.68s. Install: 0.24s. Extract: 0.17s. Relocate: 0.04s. Total: 0.92s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/conduit-0.9.5-3sqaozjeg4hmnxm2sqistjybj4jihbpj ==> Installing conduit-0.9.5-3sqaozjeg4hmnxm2sqistjybj4jihbpj ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /kf2qnmraqoeqckttfqde3ptabebqswnm # libvdwxc@0.5.0+mpi~pfft build_system=autotools patches:=b1818ef platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/3b/3bade59ad9e2e5ed7ca8df399bf3c029163935519432ef0a36eba26cc7568985 ==> Extracting libvdwxc-0.5.0-kf2qnmraqoeqckttfqde3ptabebqswnm from binary cache ==> libvdwxc: Successfully installed libvdwxc-0.5.0-kf2qnmraqoeqckttfqde3ptabebqswnm Search: 0.00s. Fetch: 0.57s. Install: 0.16s. Extract: 0.08s. Relocate: 0.04s. Total: 0.73s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libvdwxc-0.5.0-kf2qnmraqoeqckttfqde3ptabebqswnm ==> Installing libvdwxc-0.5.0-kf2qnmraqoeqckttfqde3ptabebqswnm ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /vymmaivhb45xmcojs3qzmwjdjikreetd # py-torch@2.10.0~caffe2~cuda~custom-protobuf~debug~distributed+fbgemm~kineto~metal~mkldnn+nnpack+numa+numpy+openmp+qnnpack~rocm~test~valgrind+xnnpack build_system=python_pip commit=449b1768410104d3ed79d3bcfe4ba1d65c7f22c0 patches:=f4cd8de platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/66/66c8511fb7410d3c51b2aa643ece9bfec683d148edbd51e1bbfcf0b965e1ac01 ==> Extracting py-torch-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd from binary cache ==> py-torch: Successfully installed py-torch-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd Search: 0.00s. Fetch: 2.21s. Install: 6.65s. Extract: 6.48s. Relocate: 0.13s. Total: 8.86s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/py-torch-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd ==> Installing py-torch-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /bgpq4yja7cxgtantytyjvarysdyhdrqh # 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=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/7f/7f82a29c7fe453fd8f0b724a43cfb5f0cbcca5602a093e0ab7d07efef9bda5be ==> Extracting spfft-1.1.1-bgpq4yja7cxgtantytyjvarysdyhdrqh from binary cache ==> spfft: Successfully installed spfft-1.1.1-bgpq4yja7cxgtantytyjvarysdyhdrqh Search: 0.00s. Fetch: 0.47s. Install: 0.06s. Extract: 0.02s. Relocate: 0.01s. Total: 0.54s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/spfft-1.1.1-bgpq4yja7cxgtantytyjvarysdyhdrqh ==> Installing spfft-1.1.1-bgpq4yja7cxgtantytyjvarysdyhdrqh /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /2pe2zp5gpoz73ucjwgsfyasndgcjpbg7 # libcatalyst@2.0.0~fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/be/be3454116662a4f6c176047a70085c0f07c16d4a40cd1e854bb248dd9315f41d ==> Extracting libcatalyst-2.0.0-2pe2zp5gpoz73ucjwgsfyasndgcjpbg7 from binary cache ==> libcatalyst: Successfully installed libcatalyst-2.0.0-2pe2zp5gpoz73ucjwgsfyasndgcjpbg7 Search: 0.00s. Fetch: 0.55s. Install: 0.06s. Extract: 0.01s. Relocate: 0.01s. Total: 0.61s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/libcatalyst-2.0.0-2pe2zp5gpoz73ucjwgsfyasndgcjpbg7 ==> Installing libcatalyst-2.0.0-2pe2zp5gpoz73ucjwgsfyasndgcjpbg7 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /hhvcpq7occleptk44osac4y4av6sosn5 # dla-future@0.10.0~cuda~doc~hdf5~ipo~miniapps~mpi_gpu_aware~rocm+scalapack+shared build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/ec/ecfbe26056af5247f0bf4800b52552b6965798724e6b2f8a2c04a1080418f566 ==> Extracting dla-future-0.10.0-hhvcpq7occleptk44osac4y4av6sosn5 from binary cache ==> dla-future: Successfully installed dla-future-0.10.0-hhvcpq7occleptk44osac4y4av6sosn5 Search: 0.00s. Fetch: 0.65s. Install: 0.69s. Extract: 0.51s. Relocate: 0.04s. Total: 1.35s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dla-future-0.10.0-hhvcpq7occleptk44osac4y4av6sosn5 ==> Installing dla-future-0.10.0-hhvcpq7occleptk44osac4y4av6sosn5 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /djstxyw5mu54caxwyploynri65aoirju # deepmdkit@3.1.2~build_testing+dp_using_c_api~ipo~jax~native_optimization+pytorch~tensorflow build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/08/0843da46d4378d8bee539f2836bd655e612509800778ad2860510381425af13a ==> Extracting deepmdkit-3.1.2-djstxyw5mu54caxwyploynri65aoirju from binary cache ==> deepmdkit: Successfully installed deepmdkit-3.1.2-djstxyw5mu54caxwyploynri65aoirju Search: 0.00s. Fetch: 0.49s. Install: 0.30s. Extract: 0.16s. Relocate: 0.04s. Total: 0.79s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/deepmdkit-3.1.2-djstxyw5mu54caxwyploynri65aoirju ==> Installing deepmdkit-3.1.2-djstxyw5mu54caxwyploynri65aoirju /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /xuqgnf57rl5nwhiuiytrjs554mnvcb4s # superlu-dist@7.2.0~cuda~int64~ipo+openmp+parmetis~rocm+shared build_system=cmake build_type=Release generator=make patches:=8da9e21 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/29/29a94a3d9c6a2de8a57994e02194fd23e051d29882b279f1f80311a702206e61 ==> Extracting superlu-dist-7.2.0-xuqgnf57rl5nwhiuiytrjs554mnvcb4s from binary cache ==> superlu-dist: Successfully installed superlu-dist-7.2.0-xuqgnf57rl5nwhiuiytrjs554mnvcb4s Search: 0.00s. Fetch: 0.70s. Install: 0.15s. Extract: 0.10s. Relocate: 0.01s. Total: 0.85s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/superlu-dist-7.2.0-xuqgnf57rl5nwhiuiytrjs554mnvcb4s ==> Installing superlu-dist-7.2.0-xuqgnf57rl5nwhiuiytrjs554mnvcb4s /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /ohqzq3ig35j4ynighd6i3qxjoyvsuixk # adios2@2.11.0~aws+blosc2~bzip2~campaign~cuda~dataman~dataspaces+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+xrootd+zfp build_system=cmake build_type=Release generator=make patches:=c721484 platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/17/170ac84f338e0963b13135b46c63b0199580ea4de4f1262d1678fa5e14d8e64d ==> Extracting adios2-2.11.0-ohqzq3ig35j4ynighd6i3qxjoyvsuixk from binary cache ==> adios2: Successfully installed adios2-2.11.0-ohqzq3ig35j4ynighd6i3qxjoyvsuixk Search: 0.00s. Fetch: 0.64s. Install: 0.43s. Extract: 0.29s. Relocate: 0.02s. Total: 1.07s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/adios2-2.11.0-ohqzq3ig35j4ynighd6i3qxjoyvsuixk ==> Installing adios2-2.11.0-ohqzq3ig35j4ynighd6i3qxjoyvsuixk ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /6ej6aaqwcb2glfix53o43w2kvu62gmu6 # sirius@7.10.0~apps~cuda+dftd3~dftd4+dlaf+elpa+fortran~ipo~magma+memory_pool~nlcglib~nvtx+openmp+profiler+pugixml~python~rocm+scalapack+shared~single_precision~tests~vcsqnm+vdwxc~wannier90 build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/a0/a0207f241dda5fe55758ee278c88f3bca3396ade9fd59c04ff1c0c4eff7fed71 ==> Extracting sirius-7.10.0-6ej6aaqwcb2glfix53o43w2kvu62gmu6 from binary cache ==> sirius: Successfully installed sirius-7.10.0-6ej6aaqwcb2glfix53o43w2kvu62gmu6 Search: 0.00s. Fetch: 0.60s. Install: 0.39s. Extract: 0.19s. Relocate: 0.05s. Total: 0.99s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/sirius-7.10.0-6ej6aaqwcb2glfix53o43w2kvu62gmu6 ==> Installing sirius-7.10.0-6ej6aaqwcb2glfix53o43w2kvu62gmu6 ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /jwyxaeiqjhx3w47ixbeumb5yjgkuztfy # pexsi@2.0.0+fortran~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/b5/b52df9c47e1bff9b837c4c06ca465a85310d956bf0ae6b97f1c8f6aaea5a3ea1 ==> Extracting pexsi-2.0.0-jwyxaeiqjhx3w47ixbeumb5yjgkuztfy from binary cache ==> pexsi: Successfully installed pexsi-2.0.0-jwyxaeiqjhx3w47ixbeumb5yjgkuztfy Search: 0.00s. Fetch: 0.54s. Install: 0.19s. Extract: 0.07s. Relocate: 0.04s. Total: 0.74s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/pexsi-2.0.0-jwyxaeiqjhx3w47ixbeumb5yjgkuztfy ==> Installing pexsi-2.0.0-jwyxaeiqjhx3w47ixbeumb5yjgkuztfy /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /2jjcbm6wc3pprgh74ppfq6wgjd7bufw5 # dla-future-fortran@0.5.0~ipo+shared~test build_system=cmake build_type=Release generator=ninja platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/f0/f011c18b3972b80325cf2b17e585ba01fea59d6a584b8cbad60e5665808f01df ==> Extracting dla-future-fortran-0.5.0-2jjcbm6wc3pprgh74ppfq6wgjd7bufw5 from binary cache ==> dla-future-fortran: Successfully installed dla-future-fortran-0.5.0-2jjcbm6wc3pprgh74ppfq6wgjd7bufw5 Search: 0.00s. Fetch: 0.47s. Install: 0.06s. Extract: 0.01s. Relocate: 0.01s. Total: 0.53s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/dla-future-fortran-0.5.0-2jjcbm6wc3pprgh74ppfq6wgjd7bufw5 ==> Installing dla-future-fortran-0.5.0-2jjcbm6wc3pprgh74ppfq6wgjd7bufw5 /opt/cp2k/spack/spack/bin/spack -c config:install_status:false -e '/opt/cp2k/spack/spack/var/spack/environments/cp2k_env' install --only-concrete --only=package /uxnwooyvyntir33qqghxbxwuzev72nk6 # openpmd-api@0.17.0+adios2+hdf5~ipo+mpi~python+shared build_system=cmake build_type=Release generator=make platform=linux os=rocky9 target=zen2 ==> Fetching gs://cp2k-spack-cache/blobs/sha256/02/029586d73642cfc51f071d5ce68c0f0520b1f6128cd8a2efda6b6891c5a26064 ==> Extracting openpmd-api-0.17.0-uxnwooyvyntir33qqghxbxwuzev72nk6 from binary cache ==> openpmd-api: Successfully installed openpmd-api-0.17.0-uxnwooyvyntir33qqghxbxwuzev72nk6 Search: 0.00s. Fetch: 0.52s. Install: 0.19s. Extract: 0.12s. Relocate: 0.02s. Total: 0.71s [+] /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen2/openpmd-api-0.17.0-uxnwooyvyntir33qqghxbxwuzev72nk6 ==> Installing openpmd-api-0.17.0-uxnwooyvyntir33qqghxbxwuzev72nk6 ==> 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 8c32a9884741 ---> 9925d24bd8a5 Step 10/23 : RUN ./make_cp2k.sh -cv psmp -gv 11 -gpu none -mpi mpich -df libxsmm -ef openpmd ---> Running in e0bad3e53d0e make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion INFO: Using bash version 5.1.8(1)-release INFO: Found Python 3.11.13 BUILD_DEPS = if_needed BUILD_DEPS_ONLY = no CMAKE_BUILD_TYPE = Release CP2K_VERSION = psmp CRAY = no DISABLE_LOCAL_CACHE = no GCC_VERSION = 11 GPU = none INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PROCS = 32 (processes) REBUILD_CP2K = no RUN_TEST = no 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_LIBXSMM=OFF -DCP2K_USE_OPENPMD=ON cp2k_env ==> In environment cp2k_env Re-run cmake no build system arguments -- The Fortran compiler identification is GNU 11.5.0 -- The C compiler identification is GNU 11.5.0 -- The CXX compiler identification is GNU 11.5.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.7.3") -- Found Python: /opt/cp2k/spack/spack/opt/spack/view/bin/python3.11 (found version "3.11.13") found components: Interpreter -- Found MPI_C: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so (found version "4.1") -- Found MPI_CXX: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so (found version "4.1") -- Found MPI_Fortran: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpifort.so (found version "4.1") -- Found MPI: TRUE (found version "4.1") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.31 -- 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-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6/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-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "4.1") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") ------------------------------------------------------------ - 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-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm/lib/libelpa_openmp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found MPI: TRUE (found version "4.1") found components: CXX -- Found OPENBLAS: /opt/cp2k/spack/spack/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-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk/include -- Checking for module 'libint2' -- Found libint2, version 2.11.2 -- Found Libint2: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: shared) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a -- mctc-lib: Find installed package -- multicharge: Find installed package -- Performing Test LAPACK_LOWER_UNDERSCORE -- Performing Test LAPACK_LOWER_UNDERSCORE -- found -- Found LAPACK: TRUE -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE -- Found METIS: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/metis-5.1.0-q3eenxuaz6yop5szsk4s4w7fjbtsgo26/lib/libmetis.so -- Found ParMETIS: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/parmetis-4.0.3-pvm6asi5hbdf5yfvaxyked7pqxpy7jpp/lib/libparmetis.so;METIS::METIS;MPI::MPI_C -- Found SuperLU_DIST: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/superlu-dist-7.2.0-xuqgnf57rl5nwhiuiytrjs554mnvcb4s/lib/libsuperlu_dist.so;BLAS::BLAS;ParMETIS::ParMETIS -- Found ACE: /opt/cp2k/spack/spack/opt/spack/view/lib/libpace.a -- 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-sk7btd74ppxjeipbq3a7xe7m7napkgzt/include -- Found ZLIB: /usr/lib64/libz.so (found version "1.2.11") -- Caffe2: Found protobuf with new-style protobuf targets. -- Caffe2: Protobuf version 3.13.0.0 -- Found Torch: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/py-torch-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd/lib64/python3.11/site-packages/torch/lib/libtorch.so -- Checking for modules 'mclf;mcl' -- Package 'mclf', required by 'virtual:world', not found -- Package 'mcl', required by 'virtual:world', not found -- Found MiMiC: True -- Found HDF5: hdf5-shared (found version "1.14.6") -- Found ADIOS2: /opt/cp2k/spack/spack/opt/spack/view/lib64/cmake/adios2/adios2-config.cmake (found version "2.11.0") found components: CXX MPI -- Checking for module 'trexio' -- Package 'trexio', required by 'virtual:world', not found -- Found TrexIO: /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-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6/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-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6/lib/libopenblas.so -- Checking for module 'gmpxx' -- Found gmpxx, version 6.3.0 -- Checking for module 'gmp' -- Found gmp, version 6.3.0 -- Found GMPXX: /opt/cp2k/spack/spack/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-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6/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-0.3.31-emxo75wxcg3hi4q53qdx4zb6krklyhy6/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-4.3.2-zhgyy5izyryujwtawoz2h7miy2esrmnd/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/lib64/libxcf03.so.15;/opt/cp2k/spack/spack/opt/spack/view/lib64/libxc.so.15 - 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-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd/lib64/python3.11/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-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd/lib64/python3.11/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-2.10.0-vymmaivhb45xmcojs3qzmwjdjikreetd/lib64/python3.11/site-packages/torch/lib/libtorch.so - HDF5 - version: 1.14.6 - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: hdf5-shared - openPMD - libraries : /opt/cp2k/spack/spack/opt/spack/view/lib64/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-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk/include - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/fftw-3.3.10-ddtbne6sywbroogwbtitog73b5azmrrk/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-sk7btd74ppxjeipbq3a7xe7m7napkgzt/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-sk7btd74ppxjeipbq3a7xe7m7napkgzt/lib/libplumed.so - 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/lib64/MiMiC/libmclf.so;/opt/cp2k/spack/spack/opt/spack/view/lib64/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/dftd4-3.7.0-qc3gqzo6axx3neo5upl2dk66sz6a3onc/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/dftd4-3.7.0-qc3gqzo6axx3neo5upl2dk66sz6a3onc/include/dftd4/GNU-11.5.0 - libraries : - DeePMD - PEXSI - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: MPI::MPI_C;MPI::MPI_CXX;MPI::MPI_Fortran;SuperLU::SuperLU_DIST;LAPACK::LAPACK - ACE - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libpace.a;/opt/cp2k/spack/spack/opt/spack/view/lib64/libyaml-cpp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libcnpy.so;/opt/cp2k/spack/spack/opt/spack/view/lib64/libyaml-cpp.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libcnpy.so - 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-0.5.0-ddf7f5au25arruzmzvhopok42mkpf2lm/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/tblite-0.5.0-ddf7f5au25arruzmzvhopok42mkpf2lm/include/tblite/GNU-11.5.0 - 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;cosma::scalapack::scalapack - Libint2 - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/libint-2.11.2-yqo5cc77vxcgfmcn4vnlrbh3ephji3hs/include/libint2 - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libint2.so - Libvori - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a - ELPA - include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm/include/elpa_openmp-2025.06.001 - libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen2/elpa-2025.06.001-ra4uspilxhgkky4wpztfg5272td2otpm/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/lib64/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-p4o5mu7acxtsiin2azzzqs3mxocnhdra/include/greenX/GNU-11.5.0/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 - - - -------------------------------------------------------------------- - DLA-Future - LIBXSMM After building CP2K the regtests can be run with the following command: ./tests/do_regtest.py /opt/cp2k/build/bin psmp -- Configuring done (6.9s) -- Generating done (0.3s) -- 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/spack/spack/opt/spack/view/include/libint2/config.h:304:0: 304 | #endif // __has_cpp_attribute | Warning: extra tokens at end of #endif directive /opt/cp2k/spack/spack/opt/spack/view/include/libint2/config.h:310:0: 310 | #endif // __has_attribute | Warning: extra tokens at end of #endif directive /opt/cp2k/spack/spack/opt/spack/view/include/libint2/config.h:311:0: 311 | #endif // LIBINT_MAYBE_UNUSED | Warning: extra tokens at end of #endif directive /opt/cp2k/spack/spack/opt/spack/view/include/libint2/config.h:312:0: 312 | #ifndef LIBINT_MAYBE_UNUSED // fallback | Warning: extra tokens at end of #ifndef directive /opt/cp2k/src/input/cp_output_handling_openpmd.F:173:0: 173 | #else ! defined(__OPENPMD) | Warning: extra tokens at end of #else directive /opt/cp2k/src/input/cp_output_handling_openpmd.F:490:0: 490 | #else ! defined(__OPENPMD) | Warning: extra tokens at end of #else directive /opt/cp2k/src/mpiwrap/message_passing.F:67:8: 67 | USE mpi_f08 | 1 Warning: USE statement at (1) has no ONLY qualifier [-Wuse-without-only] /opt/cp2k/src/mpiwrap/message_passing.fypp:4740:27-27: 4740 | CALL MPI_Get_address(ptr, type_descriptor%base, ierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k/src/qs_vxc_atom.F:1103:68: 1103 | REAL(dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight_h, weight_s | ^ Warning: 'rho_nlcc.dim[0].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/qs_vxc_atom.F:1521:68: 1521 | REAL(dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight_h, weight_s | ^ Warning: 'rho_nlcc.dim[0].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/qs_vxc_atom.F:440:68: 440 | REAL(dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight_h, weight_s | ^ Warning: 'rho_nlcc.dim[0].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/qs_vxc_atom.F:110:68: 110 | REAL(dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight_h, weight_s | ^ Warning: 'rho_nlcc.dim[0].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/xyz2dcd.F:58:66: 58 | REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r, r_pbc, r0, s, s_pbc | ^ Warning: 'MEM[(struct array02_real(kind=8) &)&r_pbc].dim[0].ubound' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/xyz2dcd.F:58:66: Warning: 'MEM[(struct array02_real(kind=8) &)&r_pbc].dim[1].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/dumpdcd.F:91:62: 91 | REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r_pbc, r0, s, s_pbc | ^ Warning: 'MEM[(struct array02_real(kind=8) &)&r_pbc].dim[0].ubound' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/dumpdcd.F:91:62: Warning: 'MEM[(struct array02_real(kind=8) &)&r_pbc].dim[1].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/dumpdcd.F:91:76: 91 | REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r_pbc, r0, s, s_pbc | ^ Warning: 'MEM[(struct array02_real(kind=8) &)&s_pbc].dim[0].ubound' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/dumpdcd.F:91:76: Warning: 'MEM[(struct array02_real(kind=8) &)&s_pbc].dim[1].stride' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/dumpdcd.F:91:69: 91 | REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: r_pbc, r0, s, s_pbc | ^ Warning: 'MEM[(struct array02_real(kind=8) &)&s].dim[0].ubound' is used uninitialized [-Wuninitialized] /opt/cp2k/src/motion/dumpdcd.F:91:69: Warning: 's.dim[1].stride' is used uninitialized [-Wuninitialized] *** Installing CP2K *** -- Install configuration: "Release" -- Creating symlink: cp2k.popt -> cp2k.psmp 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" *** Some libraries referenced by the CP2K binary are NOT found: libc10.so => not found libmcl.so.3.0.0 => not found libmclf.so.3.0.0 => not found libtorch.so => not found libtorch_cpu.so => not found *** Trying to update the LD_LIBRARY_PATH The library path /opt/cp2k/spack/spack/opt/spack/view/lib64/python3.11/site-packages/torch/lib was appended to LD_LIBRARY_PATH The library path /opt/cp2k/spack/spack/opt/spack/view/lib64/MiMiC was appended to LD_LIBRARY_PATH The library path /opt/cp2k/spack/spack/opt/spack/view/lib64/MiMiC is already present ... skipping The library path /opt/cp2k/spack/spack/opt/spack/view/lib64/python3.11/site-packages/torch/lib is already present ... skipping The library path /opt/cp2k/spack/spack/opt/spack/view/lib64/python3.11/site-packages/torch/lib is already present ... skipping *** The update of the LD_LIBRARY_PATH was successful LD_LIBRARY_PATH = "/opt/cp2k/install/lib:/opt/cp2k/spack/spack/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/lib64/python3.11/site-packages/torch/lib:/opt/cp2k/spack/spack/opt/spack/view/lib64/MiMiC" *** A regression test run can be launched with podman run -it --rm run_tests *** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with podman run -it --rm mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp ---> Removed intermediate container e0bad3e53d0e ---> 6f45b29f3855 Step 11/23 : FROM "${BASE_IMAGE}" AS install_cp2k ---> 9cc24f05f309 Step 12/23 : RUN dnf -y install dnf-plugins-core && dnf --enablerepo=crb -qy install gcc gcc-c++ gcc-fortran python3.11 python3.11-pip && dnf clean -q all ---> Using cache ---> df4bf3ee82f9 Step 13/23 : RUN alternatives --install /usr/bin/python3 python3 /usr/bin/python3.11 2 ---> Using cache ---> f992004f8cf7 Step 14/23 : WORKDIR /opt/cp2k ---> Using cache ---> 47f15ab3ab2d Step 15/23 : COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack ---> 17d234da7328 Step 16/23 : COPY --from=build_cp2k /opt/cp2k/install ./install ---> 875429b97367 Step 17/23 : COPY --from=build_cp2k /opt/cp2k/tests ./tests ---> 9fa98559bf94 Step 18/23 : COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks ---> 6d39f488ef79 Step 19/23 : COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI ---> f0350d629806 Step 20/23 : RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests ---> Running in 12a65158c439 *************************** 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-2026-02-18_15-03-26 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/install/bin CP2K data dir: /opt/cp2k/install/share/cp2k/data VERSION: psmp Flags: omp,libint,fftw3,libxc,pexsi,elpa,parallel,scalapack,mpi_f08,cosma,ace,deepmd,plumed2,spglib,libdftd4,mctc-lib,tblite,sirius,libvori,libbqb,libtorch,mimic,libvdwxc,hdf5,trexio,libsmeagol,greenx,openpmd ------------------------------------------------------------------------ Copying test files ... done Skipping MIMIC/regtest-qmmm because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping QS/regtest-dlaf because its requirements are not satisfied. Skipping QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 408 test directories and 8 worker... >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/grid_unittest grid_unittest - OK ( 0.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/grid_unittest (1 of 408) done in 0.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 0.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/gemm_square_unittest (2 of 408) done in 0.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/memory_utilities_unittest (3 of 408) done in 0.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/parallel_rng_types_unittest (4 of 408) done in 0.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/dbt_tas_unittest (5 of 408) done in 0.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/gx_ac_unittest (6 of 408) done in 0.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/libcp2k_unittest (7 of 408) done in 0.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/dbt_unittest dbt_unittest - OK ( 1.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/dbt_unittest (8 of 408) done in 1.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/nequip_unittest nequip_unittest - OK ( 3.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/UNIT/nequip_unittest (9 of 408) done in 3.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 1.17 sec) hp-dft_0eV.inp:M126 - OK ( 1.17 sec) hp-dft_1eV.inp:M011 -238.2318347 OK ( 1.68 sec) hp-dft_1eV.inp:M126 - OK ( 1.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/HP-DFT (10 of 408) done in 5.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 4.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-monovalent (11 of 408) done in 4.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428318621 OK ( 1.03 sec) CH2O_gfn1.inp -7.85035843 OK ( 0.86 sec) Si_gfn1_fd.inp -14.4521175 OK ( 2.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn1-periodic (12 of 408) done in 4.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1.86e-06 OK ( 1.52 sec) COBe_gfn1_fd_force.inp 1.52e-06 OK ( 1.71 sec) Si_gfn1_fd_force.inp 0.00011533 OK ( 4.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn1-grad (13 of 408) done in 8.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.90 sec) COBe_ipea1.inp -7.710820337 OK ( 0.87 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.80 sec) CH2O_ipea1_force.inp 1e-08 OK ( 2.02 sec) COBe_ipea1_force.inp 2e-08 OK ( 2.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-ipea1 (14 of 408) done in 6.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.344 OK ( 5.01 sec) C2_pbe_moment_kp.inp 0.344 OK ( 1.90 sec) C2_pbe_moment_kpset.inp -7100 OK ( 1.90 sec) CrSBr_open_shell.inp -1.25 OK ( 2.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-moments-kpoints (15 of 408) done in 10.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 1.12 sec) o2.inp -147.6247602 OK ( 1.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hf-3c (16 of 408) done in 2.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.84 sec) COBe_gfn2.inp -6.692040919 OK ( 0.99 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.87 sec) CH2O_gfn2_force.inp 4.27e-06 OK ( 2.37 sec) COBe_gfn2_force.inp 6.6e-07 OK ( 3.29 sec) Hg2Cl2_gfn2_force.inp 6.43e-06 OK ( 2.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn2 (17 of 408) done in 10.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-sf h2o_pade.inp -6.92175 OK ( 1.21 sec) h2o_pbe.inp -6.95678 OK ( 1.30 sec) h2o_pbe0_col.inp 11.73433 OK ( 4.94 sec) h2o_pbe0_admm_pbex.inp 9.59331 OK ( 3.84 sec) h2o_pbe0_admm_none.inp 9.7416 OK ( 3.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-sf (18 of 408) done in 14.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 1.83 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 2.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-laplace (19 of 408) done in 4.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-spgr-id copper.inp 225 OK ( 1.61 sec) quartz.inp 154 OK ( 10.80 sec) argon.inp 99 OK ( 3.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-spgr-id (20 of 408) done in 15.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.82 sec) COBe_gfn1.inp -7.435245881 OK ( 0.84 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.81 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.81 sec) COBe_gfn1_force.inp 2e-08 OK ( 1.58 sec) H2SO4_gfn1_force.inp 6e-08 OK ( 3.42 sec) Hg2Cl2_gfn1_force.inp - OK ( 1.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-tblite-gfn1 (21 of 408) done in 9.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 4.65 sec) triclinic.inp 0.00280687395 OK ( 1.41 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.47 sec) stress_tensor.inp:M031 620057.4644 OK ( 1.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-ace (22 of 408) done in 8.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 2.73 sec) RPA_SIGMA_H2O_minimax.inp -17.19013975 OK ( 2.84 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 1.82 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 1.77 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-sigma (23 of 408) done in 12.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 6.71 sec) h2o_pbe_opt.inp -16.93819796 OK ( 8.16 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 9.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-sf-force (24 of 408) done in 24.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.77 sec) ch2o_2.inp - OK ( 0.99 sec) ch2o_3.inp -6.465397793 OK ( 0.79 sec) ch2o_4.inp - OK ( 1.26 sec) ch2o_5.inp - OK ( 1.02 sec) ch2o_6.inp - OK ( 1.15 sec) ch2o_7.inp - OK ( 1.39 sec) ch2o_8.inp - OK ( 1.35 sec) ch2o_9.inp - OK ( 1.19 sec) si_kp.inp - OK ( 6.58 sec) si_smear.inp - OK ( 3.47 sec) SiC_virial.inp - OK ( 1.54 sec) SiC-stress.inp - OK ( 3.31 sec) ch2o_eeq.inp -7.844987821 OK ( 1.08 sec) ch2o_eloc.inp - OK ( 1.02 sec) ch2o_eper.inp - OK ( 1.12 sec) ch2o_ls1.inp -6.465159721 OK ( 0.79 sec) ch2o_ls2.inp - OK ( 1.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0 (25 of 408) done in 30.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.84 sec) ch2o_t02.inp - OK ( 0.77 sec) ch2o_t03.inp - OK ( 1.13 sec) ch2o_t04.inp - OK ( 1.02 sec) ch2o_t05.inp - OK ( 0.97 sec) ch2o_t06.inp - OK ( 1.05 sec) ch2o_t07.inp - OK ( 1.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-d (26 of 408) done in 6.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.72 sec) Ag.inp -5315.691187 OK ( 0.85 sec) Al.inp -242.8152325 OK ( 0.79 sec) Am.inp -30427.7928 OK ( 0.92 sec) Ar.inp -526.6944468 OK ( 0.80 sec) As.inp -2260.822277 OK ( 0.87 sec) At.inp -21838.16713 OK ( 0.75 sec) Au.inp -19017.20379 OK ( 0.78 sec) Ba.inp -8135.267023 OK ( 0.75 sec) Be.inp -12.02866675 OK ( 0.73 sec) Bi.inp -21538.49206 OK ( 0.90 sec) B.inp -24.64299612 OK ( 0.79 sec) Bk.inp -29092.10294 OK ( 0.80 sec) Br.inp -2573.230345 OK ( 0.75 sec) Ca.inp -36.62434872 OK ( 0.75 sec) Cd.inp -4755.162251 OK ( 0.72 sec) Ce.inp -7580.953296 OK ( 0.76 sec) Cf.inp -32945.089 OK ( 0.73 sec) C.inp -37.80045348 OK ( 0.78 sec) Cl.inp -12.014422 OK ( 0.72 sec) Cm.inp -32145.5875 OK ( 0.74 sec) Co.inp -1380.064009 OK ( 0.79 sec) Cr.inp -1048.280115 OK ( 0.80 sec) Cs.inp -7783.852859 OK ( 0.85 sec) Cu.inp -1660.94758 OK ( 0.86 sec) Dy.inp -12424.35925 OK ( 0.82 sec) Er.inp -13365.37635 OK ( 0.79 sec) Es.inp -28975.41815 OK ( 0.74 sec) Eu.inp -11038.90094 OK ( 0.79 sec) Fe.inp -1269.185907 OK ( 0.73 sec) F.inp -24.15593024 OK ( 0.77 sec) Fm.inp -31274.34582 OK ( 0.82 sec) Fr.inp -24256.5335 OK ( 0.83 sec) Ga.inp -141.3051365 OK ( 0.75 sec) Gd.inp -10382.68767 OK ( 0.78 sec) Ge.inp -2076.605271 OK ( 0.91 sec) He.inp -2.855160426 OK ( 0.76 sec) Hf.inp -14315.15786 OK ( 0.75 sec) Hg.inp -18489.96942 OK ( 0.92 sec) H.inp -0.4576486485 OK ( 0.83 sec) Ho.inp -12061.46364 OK ( 0.82 sec) I.inp -6277.337938 OK ( 0.71 sec) In.inp -5742.002592 OK ( 0.82 sec) Ir.inp -16809.39285 OK ( 0.87 sec) K.inp -599.8947678 OK ( 0.72 sec) Kr.inp -1202.23854 OK ( 0.74 sec) La.inp -8907.178393 OK ( 0.72 sec) Li.inp -7.448964316 OK ( 0.72 sec) Lr.inp -33560.76145 OK ( 0.76 sec) Lu.inp -13847.75484 OK ( 0.76 sec) Md.inp -32034.92039 OK ( 0.78 sec) Mg.inp -199.838236 OK ( 0.71 sec) Mn.inp -1148.426746 OK ( 0.77 sec) Mo.inp -7.280764062 OK ( 0.75 sec) Na.inp -162.1643619 OK ( 0.89 sec) Nb.inp -3788.706945 OK ( 0.75 sec) Nd.inp -9285.360557 OK ( 0.87 sec) Ne.inp -128.7412924 OK ( 0.84 sec) Ni.inp -1507.584369 OK ( 0.84 sec) N.inp -54.32439274 OK ( 0.77 sec) No.inp -32781.06299 OK ( 0.79 sec) Np.inp -26324.22702 OK ( 0.73 sec) O.inp -74.91645222 OK ( 0.74 sec) Os.inp -16293.59374 OK ( 0.80 sec) Pa.inp -25009.63765 OK ( 0.81 sec) Pb.inp -19523.62004 OK ( 0.84 sec) Pd.inp -4937.941494 OK ( 0.91 sec) P.inp -341.0254221 OK ( 1.01 sec) Pm.inp -9651.249736 OK ( 0.83 sec) Po.inp -20670.5023 OK ( 0.78 sec) Pr.inp -8895.9693 OK ( 0.76 sec) Pt.inp -16995.85582 OK ( 0.76 sec) Pu.inp -27028.45989 OK ( 0.87 sec) Ra.inp -14723.1044 OK ( 0.80 sec) Rb.inp -2936.319637 OK ( 0.86 sec) Re.inp -15779.78313 OK ( 0.76 sec) Rh.inp -4682.99153 OK ( 0.73 sec) Rn.inp -21819.77638 OK ( 0.83 sec) Ru.inp -4438.88236 OK ( 0.81 sec) Sb.inp -6310.230408 OK ( 0.82 sec) Sc.inp -758.6652874 OK ( 0.79 sec) Se.inp -2401.12096 OK ( 0.82 sec) Si.inp -289.360567 OK ( 0.76 sec) S.inp -398.0932977 OK ( 0.79 sec) Sm.inp -10038.12256 OK ( 0.85 sec) Sn.inp -6019.814832 OK ( 0.79 sec) Sr.inp -3129.388219 OK ( 0.78 sec) Ta.inp -14795.4749 OK ( 0.77 sec) Tb.inp -11229.64912 OK ( 0.75 sec) Tc.inp -4206.714144 OK ( 0.74 sec) Te.inp -6614.277191 OK ( 0.84 sec) Th.inp -24362.66531 OK ( 0.86 sec) Ti.inp -849.0698698 OK ( 0.81 sec) Tl.inp -18964.98039 OK ( 0.75 sec) Tm.inp -12943.67323 OK ( 0.84 sec) U.inp -25598.13038 OK ( 0.88 sec) V.inp -941.6606751 OK ( 0.71 sec) W.inp -15283.01803 OK ( 0.76 sec) Xe.inp -5307.534782 OK ( 0.74 sec) Yb.inp -13395.79405 OK ( 0.76 sec) Y.inp -3333.557346 OK ( 0.76 sec) Zn.inp -1699.535304 OK ( 0.70 sec) Zr.inp -3536.662608 OK ( 0.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-1 (27 of 408) done in 81.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 1.10 sec) H2O-6.inp -17.14603642 OK ( 0.92 sec) H2-geo-1.inp -0.5853180852 OK ( 0.97 sec) H2-geo-2.inp -1.123652437 OK ( 1.48 sec) H2-geo-3.inp -1.123645498 OK ( 1.38 sec) H2-geo-4.inp -1.091085736 OK ( 2.74 sec) H2-geo-5.inp -1.151548651 OK ( 5.48 sec) Cu.inp -64.51883503 OK ( 1.00 sec) H2O-debug-1.inp -8.120845918 OK ( 1.59 sec) H2O-debug-2.inp -16.00183627 OK ( 1.19 sec) H2O-debug-3.inp -15.74262975 OK ( 1.07 sec) H2O-debug-4.inp -15.74262975 OK ( 1.15 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.77 sec) H2O-debug-6.inp -0.5351259941 OK ( 4.38 sec) H2O-debug-7.inp -34.0112205 OK ( 4.04 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.72 sec) C2H4-meta.inp -14.34745108 OK ( 1.33 sec) test-pdb.inp -115.7799696 OK ( 1.69 sec) H2O+SC.inp - OK ( 1.39 sec) spin_restraint.inp -4.638751144 OK ( 2.69 sec) H2O-meta_g.inp -17.16168354 OK ( 2.00 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.90 sec) H2O-7.inp -17.14737299 OK ( 1.31 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.17 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.14 sec) H2O_wavelet_XZ.inp -16.59433277 OK ( 11.07 sec) NO2-EFG-1.inp 0.289520635 OK ( 1.05 sec) H2O-8.inp -16.99998002 OK ( 1.09 sec) H2O-9.inp -17.16151289 OK ( 2.57 sec) H.inp -0.4034550831 OK ( 1.08 sec) basis_none_1.inp -17.10979009 OK ( 3.64 sec) basis_none_2.inp -17.1109803 OK ( 1.52 sec) cell-1.inp -21.04955836 OK ( 1.12 sec) cell-2.inp -21.04965587 OK ( 1.07 sec) He3_multi_ddapc.inp -7.583748827 OK ( 1.82 sec) N.inp -9.66927782 OK ( 0.94 sec) N_notfixedMM.inp -9.660800479 OK ( 0.90 sec) h2o-otdiag.inp -17.09951347 OK ( 2.14 sec) h2o-diag.inp -16.10105776 OK ( 0.87 sec) h2o-diag-sub.inp -17.10796281 OK ( 1.06 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.44 sec) H2O-extpot.inp -17.14000272 OK ( 1.56 sec) H-extpot.inp 0.3675831492 OK ( 0.89 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.06 sec) H2O-read_cube.inp -17.16506959 OK ( 1.74 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.53 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.26 sec) H2O-gapw.inp -17.13880432 OK ( 1.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-4 (28 of 408) done in 93.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 3.25 sec) h2o_dip13.inp 0.1490383186 OK ( 2.41 sec) h2o_dip13b.inp 0.1516718316 OK ( 4.24 sec) h2o_dip13c.inp 0.1686271948 OK ( 4.60 sec) h2o_dip14.inp 0.815745823 OK ( 4.13 sec) h2o_dip15.inp 0.1769969798 OK ( 3.12 sec) h2o_dip15b.inp 0.1532607085 OK ( 3.42 sec) h2o_dip16.inp 0.1571280933 OK ( 2.34 sec) h2o_dip16b.inp 0.1312796511 OK ( 3.64 sec) h2o_dip17.inp 0.1057790503 OK ( 3.05 sec) h2o_dip18.inp 0.1642328389 OK ( 2.68 sec) h2o_dip19.inp 0.1320112226 OK ( 3.99 sec) h2o_dip20.inp 0.2606203972 OK ( 3.49 sec) h2o_dip21.inp 0.176823912 OK ( 2.22 sec) h2o_dip22.inp 0.1352091642 OK ( 3.04 sec) h2o_dip23.inp 0.2926687791 OK ( 2.47 sec) h2o_dip24.inp 0.1434265532 OK ( 3.47 sec) h2o_dip25.inp 0.1490383186 OK ( 2.23 sec) h2o_dip26.inp 0.8571829439 OK ( 5.78 sec) h2o_dip27.inp 0.8535842331 OK ( 4.44 sec) h2o_dip28.inp 0.8448106301 OK ( 5.61 sec) h2o_dip32.inp 0.7482232589 OK ( 4.12 sec) h2o_dip35.inp 0.1522249946 OK ( 2.69 sec) h2o_dip36.inp 0.1522250782 OK ( 4.05 sec) h2o_dip37.inp 0.1477315733 OK ( 4.53 sec) h2o_dip38.inp -0.1578915708 OK ( 11.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-5 (29 of 408) done in 99.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.75 sec) AgCl.inp -8.656105615 OK ( 0.73 sec) Al2O3.inp -12.29539878 OK ( 0.72 sec) Al2S3.inp -12.5374185 OK ( 0.74 sec) AlCl3.inp -14.2835809 OK ( 0.77 sec) AlF3.inp -13.06788596 OK ( 0.75 sec) AlH3.inp -3.106412075 OK ( 0.77 sec) AlN.inp -4.141534847 OK ( 0.74 sec) As4.inp -9.880813017 OK ( 0.76 sec) As4S4.inp -22.87205746 OK ( 0.75 sec) AsCl3.inp -15.43580398 OK ( 0.78 sec) AsCl6-.inp -29.81804828 OK ( 0.79 sec) AsH3.inp -4.126678762 OK ( 0.76 sec) Au2.inp -9.655921646 OK ( 0.82 sec) Au3-.inp -16.0688074 OK ( 0.75 sec) AuCl.inp -9.158110105 OK ( 0.80 sec) AuCl3.inp -17.72438631 OK ( 0.78 sec) B2H6.inp -5.980523221 OK ( 0.75 sec) B3N3H6.inp -16.38964391 OK ( 0.80 sec) B4H4.inp -7.188707801 OK ( 0.81 sec) BaF.inp -4.43964478 OK ( 0.78 sec) BaF2.inp -8.500688056 OK ( 0.74 sec) BaH2.inp -1.779303536 OK ( 0.75 sec) BaO.inp -3.948400164 OK ( 0.75 sec) BaS.inp -4.014587342 OK ( 0.72 sec) Be2F4.inp -17.35783996 OK ( 0.74 sec) Be2H4.inp -4.020034711 OK ( 0.75 sec) Be4.inp -3.044968672 OK ( 0.75 sec) BeC2H6.inp -8.345348532 OK ( 0.75 sec) BeF2O2H4.inp -17.40541152 OK ( 0.74 sec) BeH2.inp -1.982493715 OK ( 0.73 sec) BeS.inp -4.064521786 OK ( 0.74 sec) BF3.inp -13.08398342 OK ( 0.75 sec) BH3.inp -2.991981911 OK ( 0.73 sec) BH3CO.inp -8.393510447 OK ( 0.75 sec) BH3NH3.inp -7.612903827 OK ( 0.74 sec) BiCl6-.inp -29.88025576 OK ( 0.75 sec) BiF.inp -6.319637756 OK ( 0.72 sec) BiF3.inp -14.22808929 OK ( 0.74 sec) BiH3.inp -4.310727187 OK ( 0.76 sec) BiO2.inp -8.976030369 OK ( 0.73 sec) Br2.inp -7.305471219 OK ( 0.73 sec) BrCl.inp -7.933305517 OK ( 0.74 sec) BrO4-.inp -18.1438955 OK ( 0.71 sec) C2H2.inp -5.277118305 OK ( 0.73 sec) C2H3N.inp -8.708577737 OK ( 0.73 sec) C2H4.inp -6.423890202 OK ( 0.73 sec) C2H6.inp -7.582009082 OK ( 0.71 sec) C4H4.inp -10.46894372 OK ( 0.71 sec) C6H6.inp -15.95636304 OK ( 0.73 sec) CaCl2.inp -9.385169245 OK ( 0.73 sec) CaF2.inp -8.491955648 OK ( 0.72 sec) CaH2.inp -1.807855056 OK ( 0.71 sec) CdF2.inp -8.668661447 OK ( 0.73 sec) CdMe2.inp -8.400756962 OK ( 0.75 sec) CF4.inp -17.58734142 OK ( 0.74 sec) CH2O.inp -6.465899467 OK ( 0.73 sec) CH2O2.inp -9.656800664 OK ( 0.76 sec) CH3N.inp -6.689209711 OK ( 0.73 sec) CH3OH.inp -7.59482975 OK ( 0.74 sec) CH4.inp -4.357850871 OK ( 0.73 sec) Cl2.inp -8.551100291 OK ( 0.71 sec) ClF.inp -8.095206533 OK ( 0.71 sec) ClF3.inp -15.7987664 OK ( 0.72 sec) CO.inp -5.345596051 OK ( 0.75 sec) CO2.inp -8.690387504 OK ( 0.74 sec) CoCl3.inp -16.59410031 OK ( 0.73 sec) CoF2.inp -11.54744324 OK ( 0.73 sec) CoF3.inp -15.40794823 OK ( 0.73 sec) CrCl3.inp -15.13271028 OK ( 0.72 sec) CrCO6.inp -34.5761695 OK ( 0.74 sec) CrF3.inp -14.00451624 OK ( 0.74 sec) CrO3.inp -12.14640481 OK ( 0.74 sec) CS2.inp -8.592940346 OK ( 0.73 sec) CsF.inp -4.419960884 OK ( 0.72 sec) CsH.inp -1.063894629 OK ( 0.72 sec) CsO.inp -3.73767445 OK ( 0.71 sec) Cu2.inp -9.04996647 OK ( 0.71 sec) Cu2O.inp -12.32438778 OK ( 0.72 sec) Cu2S.inp -12.4221824 OK ( 0.72 sec) CuCl.inp -8.869718148 OK ( 0.72 sec) CuCN.inp -9.578391375 OK ( 0.73 sec) CuF.inp -8.449431919 OK ( 0.73 sec) CuH.inp -5.132478991 OK ( 0.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m1 (30 of 408) done in 62.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 6.79 sec) h2o_f22.inp -17.20665852 OK ( 5.79 sec) h2o_f23.inp -16.71305486 OK ( 7.44 sec) h2o_f24.inp -17.20659625 OK ( 8.54 sec) h2o_f26.inp -16.75786294 OK ( 6.19 sec) h2o_f27.inp -16.75663935 OK ( 8.13 sec) h2o_f28.inp -16.74272726 OK ( 5.96 sec) h2o_f29.inp -17.20900691 OK ( 4.97 sec) h2o_f30.inp -17.20340628 OK ( 8.15 sec) h2o_f31.inp -17.21362922 OK ( 8.15 sec) h2o_f32.inp -17.21067863 OK ( 7.79 sec) h2o_f33.inp -16.75717078 OK ( 8.18 sec) h2o_f34.inp -16.75710416 OK ( 9.85 sec) h2o_f35.inp -16.75717078 OK ( 9.32 sec) h2o_f36.inp -16.6827279 OK ( 9.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force-3 (31 of 408) done in 114.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 3.58 sec) test02.inp 1.02132 OK ( 4.23 sec) test03.inp 1.02132 OK ( 5.26 sec) test04.inp 1.02641 OK ( 5.48 sec) test05.inp 1.01974 OK ( 5.32 sec) test06.inp 1.02171 OK ( 6.25 sec) test07.inp 1.01792 OK ( 4.46 sec) test08.inp 1.0312 OK ( 5.51 sec) test09.inp 1.01371 OK ( 5.66 sec) test10.inp 0.997064 OK ( 5.78 sec) test11.inp 1.05541 OK ( 6.01 sec) test12.inp 1.05058 OK ( 5.81 sec) test13.inp 1.05541 OK ( 5.23 sec) test14.inp 1.05058 OK ( 3.19 sec) test15.inp 1.09231 OK ( 7.19 sec) test16.inp 1.06367 OK ( 4.67 sec) test17.inp 1.70669 OK ( 4.28 sec) test18.inp 1.6967 OK ( 3.69 sec) test19.inp 1.21034 OK ( 5.19 sec) test20.inp 1.20983 OK ( 3.54 sec) test21.inp 1.05522 OK ( 5.51 sec) test22.inp 1.09138 OK ( 4.60 sec) test23.inp 1.09296 OK ( 5.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-4 (32 of 408) done in 116.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 3.38 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 3.15 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 4.38 sec) h2o_f01_pbe.inp 0.14115 OK ( 3.62 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 4.77 sec) h2o_t01.inp - OK ( 2.90 sec) h2o_t02.inp - OK ( 4.65 sec) h2o_t03.inp - OK ( 7.25 sec) h2o_t04.inp - OK ( 7.38 sec) h2o_t05.inp - OK ( 6.45 sec) h2o_t06.inp - OK ( 5.12 sec) h2o_t07.inp - OK ( 6.95 sec) h2o_t08.inp - OK ( 8.52 sec) h2o_t09.inp - OK ( 4.13 sec) h2o_t10.inp - OK ( 5.82 sec) h2o_t11.inp - OK ( 5.41 sec) h2o_t12.inp - OK ( 7.28 sec) bnt1.inp - OK ( 3.87 sec) bnt2.inp - OK ( 3.20 sec) bnt3.inp - OK ( 3.98 sec) ft1.inp - OK ( 5.60 sec) ft2.inp - OK ( 5.61 sec) ft3.inp - OK ( 8.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force-gapw (33 of 408) done in 121.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.15 sec) H2O_pao_exp.inp -17.20270083 OK ( 6.32 sec) H2O_pao_fock.inp -17.20270081 OK ( 13.72 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 32.20 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.97 sec) H2O_pao_gth.inp -17.20268475 OK ( 14.49 sec) H2O_pao_equi.inp -17.20270084 OK ( 6.39 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.10 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 11.67 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.87 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 4.34 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 10.45 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.93 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.97 sec) H2O_ref2.inp -17.20282238 OK ( 1.29 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.29 sec) H2O_pao_check_grad.inp - OK ( 7.35 sec) H2O_pao_mixing.inp -17.20469795 OK ( 6.29 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-2 (34 of 408) done in 128.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.77 sec) FeCO5.inp -30.21332664 OK ( 0.76 sec) FeF2.inp -10.8998279 OK ( 0.75 sec) FeF3.inp -14.93281772 OK ( 0.71 sec) FeO.inp -6.353508318 OK ( 0.70 sec) Ferrocen.inp -29.90096908 OK ( 0.70 sec) GaCl.inp -5.511320847 OK ( 0.72 sec) GaCl3.inp -14.19720564 OK ( 0.73 sec) GaF.inp -5.104905001 OK ( 0.72 sec) GaF2.inp -8.993759412 OK ( 0.74 sec) GaH3.inp -2.972103902 OK ( 0.71 sec) GaO.inp -4.420472481 OK ( 0.74 sec) GeCl4.inp -19.3069569 OK ( 0.73 sec) GeF3.inp -13.61805273 OK ( 0.73 sec) GeF4.inp -17.5502147 OK ( 0.73 sec) GeH4.inp -4.345057439 OK ( 0.74 sec) GeO.inp -5.249916206 OK ( 0.72 sec) GeO2.inp -8.469995747 OK ( 0.71 sec) H2.inp -1.150083293 OK ( 0.74 sec) H2CO3.inp -13.04513493 OK ( 0.77 sec) H2O.inp -4.365738496 OK ( 0.75 sec) H2O2.inp -7.564973739 OK ( 0.74 sec) H2SO4.inp -17.37065108 OK ( 0.75 sec) H3PO4.inp -17.16479871 OK ( 0.74 sec) HBr.inp -4.210688744 OK ( 0.72 sec) HCBr3.inp -13.60199938 OK ( 0.74 sec) HCl.inp -4.842721013 OK ( 0.73 sec) HCN.inp -5.576306015 OK ( 0.76 sec) HCP.inp -5.004362846 OK ( 0.73 sec) HF.inp -4.418713621 OK ( 0.75 sec) HfF.inp -5.421926257 OK ( 0.75 sec) HfF3.inp -13.58764143 OK ( 0.73 sec) HfO.inp -4.808601009 OK ( 0.73 sec) HfO2.inp -8.203605108 OK ( 0.77 sec) Hg2Cl2.inp -10.41691958 OK ( 0.74 sec) HgF2.inp -8.640637525 OK ( 0.73 sec) HgMe2.inp -8.408637383 OK ( 0.78 sec) HNC.inp -5.55091594 OK ( 0.76 sec) HNO.inp -6.65546885 OK ( 0.75 sec) HNO2.inp -9.952371505 OK ( 0.74 sec) HNO3.inp -13.23462329 OK ( 0.75 sec) HSH.inp -4.370927596 OK ( 0.74 sec) HSSH.inp -7.628180053 OK ( 0.73 sec) I2.inp -7.030125855 OK ( 0.75 sec) ICl.inp -7.796551323 OK ( 0.75 sec) IH.inp -4.068709464 OK ( 0.75 sec) InCl.inp -5.623225027 OK ( 0.72 sec) InCl3.inp -14.23500389 OK ( 0.74 sec) InH.inp -1.86862794 OK ( 0.72 sec) InH3.inp -2.987994043 OK ( 0.77 sec) InO.inp -4.489317756 OK ( 0.74 sec) IO4-.inp -17.97216477 OK ( 0.78 sec) IrF6.inp -27.27466199 OK ( 0.76 sec) K2S.inp -4.187998134 OK ( 0.72 sec) K3P.inp -3.495781175 OK ( 0.76 sec) KBr.inp -4.126324824 OK ( 0.78 sec) KCl.inp -4.740300823 OK ( 0.73 sec) KF.inp -4.358522443 OK ( 0.76 sec) KH.inp -1.021189465 OK ( 0.77 sec) KI.inp -3.988171031 OK ( 0.76 sec) Li2.inp -0.6815922908 OK ( 0.73 sec) Li2O.inp -4.100563703 OK ( 0.74 sec) Li4C4H12.inp -16.78230316 OK ( 0.74 sec) Li4Cl4.inp -18.91826584 OK ( 0.74 sec) Li4H4.inp -4.261695094 OK ( 0.72 sec) Li8.inp -3.34760755 OK ( 0.75 sec) LiBH4.inp -4.039030652 OK ( 0.74 sec) LiCl.inp -4.72398896 OK ( 0.72 sec) LiF.inp -4.384140977 OK ( 0.71 sec) LiH.inp -0.9940179145 OK ( 0.70 sec) LiSLi.inp -4.152473589 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m2 (35 of 408) done in 52.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.74 sec) MgCl2.inp -9.392185995 OK ( 0.73 sec) MgF.inp -4.613693406 OK ( 0.74 sec) MgF2.inp -8.645705675 OK ( 0.73 sec) MgH2.inp -1.912928207 OK ( 0.72 sec) MnF2.inp -10.55941379 OK ( 0.73 sec) MnO.inp -5.860765651 OK ( 0.71 sec) MnO2.inp -9.256742514 OK ( 0.73 sec) MnO3F.inp -16.68435911 OK ( 0.73 sec) MnO4-.inp -17.54195827 OK ( 0.71 sec) MnS.inp -5.927588246 OK ( 0.75 sec) MoCO6.inp -34.62984594 OK ( 0.73 sec) MoF3.inp -13.93667354 OK ( 0.75 sec) MoH.inp -2.594110357 OK ( 0.73 sec) MoO2.inp -8.770567595 OK ( 0.74 sec) MoO3.inp -12.15282653 OK ( 0.73 sec) N2.inp -5.781576296 OK ( 0.72 sec) N2H2.inp -6.878742352 OK ( 0.73 sec) N2H4.inp -8.019588617 OK ( 0.72 sec) N4.inp -11.52978573 OK ( 0.72 sec) Na2O.inp -4.168355281 OK ( 0.73 sec) Na2S.inp -4.200485931 OK ( 0.75 sec) Na3N.inp -4.296003567 OK ( 0.72 sec) Na3P.inp -3.615997302 OK ( 0.73 sec) NaCl.inp -4.748895885 OK ( 0.74 sec) NaF.inp -4.410575606 OK ( 0.75 sec) NaH.inp -1.020505637 OK ( 0.73 sec) NbF3.inp -13.47945414 OK ( 0.74 sec) NbO.inp -5.016625981 OK ( 0.72 sec) NbO2.inp -8.318356431 OK ( 0.73 sec) NbO2F.inp -12.24306143 OK ( 0.75 sec) NF3.inp -14.42165224 OK ( 0.72 sec) NH3.inp -4.573559477 OK ( 0.72 sec) NH4F.inp -9.002414998 OK ( 0.74 sec) NiCl2.inp -12.54409984 OK ( 0.74 sec) NiCO4.inp -25.45727309 OK ( 0.74 sec) NiF2.inp -11.72439306 OK ( 0.77 sec) NiF3.inp -15.6461536 OK ( 0.73 sec) NiO.inp -7.111157404 OK ( 0.75 sec) NiS.inp -7.175456346 OK ( 0.75 sec) OF2.inp -10.87932702 OK ( 0.73 sec) OsCO5.inp -30.07986306 OK ( 0.77 sec) OsO2.inp -9.598556425 OK ( 0.75 sec) OsO3.inp -12.96206395 OK ( 0.76 sec) OsO4.inp -16.31898419 OK ( 0.74 sec) OsOF5.inp -26.04980911 OK ( 0.77 sec) P2.inp -4.742227328 OK ( 0.76 sec) PbF3.inp -13.99270027 OK ( 0.74 sec) PbH4.inp -4.711782629 OK ( 0.77 sec) PbO.inp -5.619868994 OK ( 0.77 sec) PbO2.inp -8.79035177 OK ( 0.74 sec) PdCO4.inp -25.57081422 OK ( 0.74 sec) PdF.inp -7.938379429 OK ( 0.75 sec) PdO2.inp -10.44545656 OK ( 0.73 sec) PF3.inp -14.04568251 OK ( 0.74 sec) PF5.inp -21.83858772 OK ( 0.72 sec) PH3.inp -4.100332254 OK ( 0.75 sec) PLi3.inp -3.486077 OK ( 0.75 sec) PtCO4.inp -25.71682795 OK ( 0.73 sec) PtO.inp -7.355280342 OK ( 0.73 sec) PtO2.inp -10.64484082 OK ( 0.74 sec) RbF.inp -4.351287738 OK ( 0.76 sec) RbH.inp -1.004375511 OK ( 0.76 sec) RbO.inp -3.628295806 OK ( 0.75 sec) ReH.inp -3.282312806 OK ( 0.76 sec) ReO.inp -6.026263145 OK ( 0.77 sec) ReO2.inp -9.393111544 OK ( 0.75 sec) ReO3.inp -12.73387315 OK ( 0.78 sec) ReO3F.inp -16.77291174 OK ( 0.78 sec) RhF.inp -7.650334799 OK ( 0.75 sec) RhF4.inp -19.36967113 OK ( 0.74 sec) RhF6.inp -27.25185138 OK ( 0.81 sec) RhO.inp -6.979141996 OK ( 0.75 sec) RuCO5.inp -30.29811076 OK ( 0.76 sec) RuF.inp -7.062978907 OK ( 0.77 sec) RuO.inp -6.424292147 OK ( 0.74 sec) RuO2.inp -9.841781632 OK ( 0.74 sec) RuO4.inp -16.44658402 OK ( 0.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m3 (36 of 408) done in 57.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.72 sec) S5.inp -16.27446853 OK ( 0.72 sec) SbCl6-.inp -29.94137833 OK ( 0.75 sec) SbF.inp -6.379006322 OK ( 0.77 sec) SbF3.inp -14.27170662 OK ( 0.72 sec) SbH3.inp -4.311311563 OK ( 0.75 sec) SbO2.inp -9.012729854 OK ( 0.70 sec) ScCl3.inp -14.14482158 OK ( 0.73 sec) ScF3.inp -12.9695743 OK ( 0.70 sec) ScH3.inp -3.007556259 OK ( 0.74 sec) ScO.inp -4.374475829 OK ( 0.71 sec) Se8.inp -26.18477064 OK ( 0.73 sec) SeH2.inp -4.339622909 OK ( 0.76 sec) SeO.inp -6.446075974 OK ( 0.74 sec) SeO2.inp -9.723109944 OK ( 0.74 sec) SF2.inp -10.90552871 OK ( 0.72 sec) SF4.inp -18.66519814 OK ( 0.74 sec) SF6.inp -26.38166868 OK ( 0.74 sec) SiCl4.inp -19.0830335 OK ( 0.76 sec) SiF4.inp -17.36211137 OK ( 0.71 sec) SiH4.inp -4.095031344 OK ( 0.75 sec) SiO2.inp -8.284352192 OK ( 0.75 sec) SiS2.inp -8.371990036 OK ( 0.76 sec) SnF3.inp -13.93960795 OK ( 0.74 sec) SnH4.inp -4.676043058 OK ( 0.76 sec) SnO.inp -5.572611669 OK ( 0.74 sec) SnO2.inp -8.759791868 OK ( 0.73 sec) SrF.inp -4.458069909 OK ( 0.72 sec) SrF2.inp -8.500002816 OK ( 0.74 sec) SrH2.inp -1.782507741 OK ( 0.74 sec) SrO.inp -3.941307304 OK ( 0.73 sec) SrS.inp -4.010532015 OK ( 0.74 sec) TaF.inp -5.709030875 OK ( 0.76 sec) TaF3.inp -13.60116457 OK ( 0.74 sec) TaO2F.inp -12.29335022 OK ( 0.75 sec) Tc2O7.inp -28.52672408 OK ( 0.73 sec) TcO.inp -5.891748033 OK ( 0.74 sec) TcO3F.inp -16.55213878 OK ( 0.72 sec) TeF3.inp -14.68730354 OK ( 0.75 sec) TeH2.inp -4.262667262 OK ( 0.79 sec) TeO.inp -6.30446823 OK ( 0.72 sec) TeO2.inp -9.559796494 OK ( 0.74 sec) TiCl4.inp -18.96727086 OK ( 0.77 sec) TiCO4.inp -23.06285992 OK ( 0.75 sec) TiF3.inp -13.48535363 OK ( 0.76 sec) TiF4.inp -17.50181446 OK ( 0.74 sec) TiH4.inp -4.039361046 OK ( 0.75 sec) TiO.inp -4.766038462 OK ( 0.74 sec) TiO2.inp -8.196609444 OK ( 0.72 sec) TiS2.inp -8.278087397 OK ( 0.73 sec) TlCl.inp -6.197776656 OK ( 0.75 sec) TlCl3.inp -14.73857272 OK ( 0.70 sec) TlH.inp -2.412520135 OK ( 0.73 sec) TlH3.inp -3.477675459 OK ( 0.73 sec) TlO.inp -5.05567113 OK ( 0.73 sec) VH5.inp -4.723625919 OK ( 0.76 sec) VO.inp -5.02348527 OK ( 0.74 sec) VOF3.inp -16.91659417 OK ( 0.73 sec) WCO6.inp -34.89602029 OK ( 0.80 sec) WF3.inp -14.2231714 OK ( 0.74 sec) WH.inp -2.875185233 OK ( 0.74 sec) WO.inp -5.716593969 OK ( 0.76 sec) WO2.inp -9.083343814 OK ( 0.75 sec) WO3.inp -12.47595054 OK ( 0.76 sec) XeF2.inp -11.66165246 OK ( 0.75 sec) XeF4.inp -19.41968132 OK ( 0.78 sec) XeOF4.inp -22.69838737 OK ( 0.77 sec) YF.inp -5.086907324 OK ( 0.76 sec) YF3.inp -12.98296312 OK ( 0.74 sec) YO.inp -4.448124159 OK ( 0.75 sec) ZnCl2.inp -9.468954219 OK ( 0.76 sec) ZnF2.inp -8.664635271 OK ( 0.77 sec) ZnH2.inp -2.045940206 OK ( 0.70 sec) ZnMe2.inp -8.387596065 OK ( 0.74 sec) ZrF.inp -5.413869626 OK ( 0.76 sec) ZrF3.inp -13.51472072 OK ( 0.77 sec) ZrO.inp -4.814646247 OK ( 0.77 sec) ZrO2.inp -8.204712147 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn0-m4 (37 of 408) done in 57.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.19 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.30 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.31 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.61 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.63 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.30 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.35 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.33 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.75 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.86 sec) uo2_nvt.inp -14.81239534 OK ( 0.86 sec) uo2_nvt_0.inp -0.400382176 OK ( 1.00 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.76 sec) uo2_nvt_2.inp -7.086975166 OK ( 1.01 sec) uo2_nvt_3.inp -7.079331274 OK ( 1.02 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.98 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.35 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.30 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.42 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.36 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.44 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.49 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.65 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.29 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.31 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.28 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.34 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.35 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.40 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.41 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.48 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.42 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.44 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.44 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.40 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.07 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.18 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.24 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.33 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 1.86 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 3.25 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.77 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.78 sec) UO2-4x4x4-core-forces.inp 5.530251e-12 OK ( 1.13 sec) UO2-4x4x4-core-shell-debug.inp 2.266655e-06 OK ( 1.33 sec) UO2-4x4x4-shell-forces.inp 7.145588e-12 OK ( 1.15 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.21 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.77 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.83 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.80 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.79 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.77 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.81 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-7-1 (38 of 408) done in 72.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 4.59 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 4.60 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 6.79 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 7.06 sec) h2o_gapw_t5.inp 10.73255914 OK ( 3.63 sec) h2o_gapw_t6.inp 15.47954145 OK ( 4.58 sec) h2o_gapw_t7.inp 9.990339899 OK ( 8.51 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 4.17 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 6.12 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 7.54 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 7.50 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 3.86 sec) h2o_gapw_xc_t6.inp 9.937815345 OK ( 9.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-7 (39 of 408) done in 78.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.36 sec) H2O-hfx-2.inp -75.88215405 OK ( 1.38 sec) H2O-hfx-3.inp -75.9481666 OK ( 1.44 sec) CH-hfx-md.inp -38.26470346 OK ( 2.92 sec) CH-hfx-md-2.inp -38.26470346 OK ( 2.98 sec) H2O_pw.inp -3.790936332 OK ( 2.63 sec) H2O_pw_a.inp -3.859607725 OK ( 2.63 sec) H2O_pw_b.inp -1.922514227 OK ( 2.37 sec) 4H2O-disk.inp -303.0074786 OK ( 2.31 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 2.31 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 4.59 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.09 sec) H2-hfx-emd.inp -0.7669356591 OK ( 2.77 sec) H2O-hfx-emd.inp -16.87592804 OK ( 7.22 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 4.43 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 4.87 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.55 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 5.73 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 3.33 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 3.26 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 4.71 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 6.12 sec) H2-full.inp -8.522369091 OK ( 2.51 sec) H2-ADMM-full.inp -8.855712553 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx (40 of 408) done in 78.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.57 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.64 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.47 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.56 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.54 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.01 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.17 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.14 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 2.09 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.18 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.32 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.30 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.38 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.20 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.30 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 12.68 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 4.38 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.29 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.29 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 5.83 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 5.88 sec) H2O-dens-restart.inp -17.17842705 OK ( 1.16 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.46 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.33 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.38 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 3.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-5 (41 of 408) done in 71.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.53 sec) h2o_check2.inp 5.8e-07 OK ( 3.54 sec) h2o_dip40.inp - OK ( 3.44 sec) h2o_dip41.inp - OK ( 2.90 sec) h2o_dip42.inp - OK ( 4.27 sec) h2o_dip43.inp - OK ( 3.44 sec) ch2o_dip44.inp - OK ( 3.08 sec) ch2o_dip45.inp - OK ( 2.56 sec) ch2o_dip46.inp - OK ( 6.84 sec) ch2o_dip47.inp - OK ( 5.36 sec) h2o_xc_dip40.inp - OK ( 2.70 sec) h2o_xc_dip41.inp - OK ( 8.14 sec) h2o_xc_dip42.inp - OK ( 4.47 sec) h2o_xc_dip43.inp - OK ( 3.44 sec) ch2o_xc_dip44.inp - OK ( 4.13 sec) ch2o_xc_dip45.inp - OK ( 8.96 sec) ch2o_xc_dip46.inp - OK ( 10.53 sec) ch2o_xc_dip47.inp - OK ( 7.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-6 (42 of 408) done in 87.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 4.91 sec) h2o_f02.inp -17.00582466 OK ( 4.71 sec) h2o_f03.inp -17.00548875 OK ( 5.30 sec) h2o_f04.inp -17.10679698 OK ( 4.80 sec) h2o_f05.inp -17.09136193 OK ( 5.23 sec) h2o_f06.inp -16.55487975 OK ( 5.83 sec) h2o_f07.inp -17.00806156 OK ( 5.70 sec) h2o_f08.inp -17.12526296 OK ( 5.13 sec) h2o_f09.inp -17.21975281 OK ( 5.78 sec) h2o_f10.inp -17.0295482 OK ( 6.38 sec) h2o_f10b.inp -17.08503046 OK ( 6.47 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 7.30 sec) h2o_statefollow.inp -17.23201552 OK ( 3.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force (43 of 408) done in 71.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.91 sec) H+.TI.inp 0.01842623371 OK ( 0.91 sec) He2H-.inp -0.6421958451 OK ( 0.92 sec) H+-bloechl.inp 0.01842328533 OK ( 0.88 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 1.11 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.91 sec) H2O-bloechl.inp -17.15579834 OK ( 1.68 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.69 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.80 sec) CN.inp 0.751382 OK ( 0.91 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.29 sec) 2H2O_bsse.inp -0.000221 OK ( 1.30 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.16 sec) 3H2O_bsse.inp -1.271011 OK ( 1.96 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.97 sec) OH-H2O-bsse.inp -0.112213 OK ( 3.50 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.15 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.98 sec) H2O-ref-1.inp -17.14023455 OK ( 1.02 sec) H2O-ref-2.inp -17.14023456 OK ( 0.98 sec) H2O-ata.inp -17.14619625 OK ( 1.05 sec) CN-lowdin.inp 1 OK ( 0.87 sec) H-ROKS.inp -0.4743734409 OK ( 0.95 sec) N-ROKS.inp -9.728618982 OK ( 1.05 sec) O2-ROKS.inp -31.8628925 OK ( 1.85 sec) H+solv1.inp -0.1046040392 OK ( 1.56 sec) H2O-solv.inp -14.76967242 OK ( 1.57 sec) H2O-solv2.inp -14.76967242 OK ( 1.51 sec) H2O-xc_none.inp -13.34544294 OK ( 1.57 sec) dynamics.inp -15.53408184 OK ( 0.96 sec) CH3OH.inp - OK ( 0.95 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.34 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.91 sec) dynamics-2.inp -17.19699428 OK ( 1.58 sec) ghost_overlap.inp -17.10554013 OK ( 1.48 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.38 sec) NO2-mulliken.inp 1 OK ( 1.43 sec) NO2-lowdin.inp 1 OK ( 1.45 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.15 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.66 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 10.35 sec) CeO2.inp -64.41562845 OK ( 1.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-3 (44 of 408) done in 66.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 2.17 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 2.17 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.26 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.26 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.59 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.59 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.17 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK ( 2.17 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.39 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK ( 2.39 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.64 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.64 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 2.04 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK ( 2.04 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.15 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 2.15 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.34 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.34 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 2.46 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 2.46 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 3.84 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ( 3.84 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 4.13 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ( 4.13 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 3.82 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK ( 3.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-1 (45 of 408) done in 70.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.97 sec) ch2o-2.inp -5.750873689 OK ( 0.82 sec) ch2o-3.inp -5.754630608 OK ( 1.03 sec) H+.inp 0.2349995295 OK ( 0.98 sec) ch2o-4.inp -5.750873916 OK ( 1.01 sec) ch2o-5.inp -5.754630732 OK ( 1.49 sec) ch2o.inp -5.750873918 OK ( 0.80 sec) ch2o-r.inp -5.750873918 OK ( 0.76 sec) ch2o-p.inp -5.750873918 OK ( 0.80 sec) co.inp -5.049808951 OK ( 0.79 sec) h2o-1.inp -130.5570116 OK ( 1.65 sec) h2o-2.inp -130.5467146 OK ( 1.44 sec) h2o-3.inp -130.5425 OK ( 2.16 sec) h2o-4.inp -130.557012 OK ( 1.58 sec) h2o.inp -130.4137813 OK ( 1.15 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.86 sec) ch2o-ot1.inp -5.758177607 OK ( 0.84 sec) ch2o-ot2.inp -5.753139362 OK ( 0.83 sec) ch2o-ot3.inp -5.742387139 OK ( 0.83 sec) ch2o-ot4.inp -5.714822833 OK ( 0.83 sec) ch2o-ot6.inp -5.757344963 OK ( 0.83 sec) h2o-5.inp -130.5570116 OK ( 1.73 sec) test-lsd.inp -5.758787025 OK ( 1.31 sec) fa_atprop.inp -5.754630732 OK ( 0.90 sec) fa2_atprop.inp -5.750873918 OK ( 0.78 sec) h2o_atprop.inp -130.5560941 OK ( 3.63 sec) h2o_md.inp -130.4351152 OK ( 2.74 sec) h2o_emd.inp -4.065227542 OK ( 2.50 sec) h2o_rtp.inp -4.065528557 OK ( 1.54 sec) c2h2_emd_mix.inp -3.915844418 OK ( 2.94 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.93 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.98 sec) h2o_disp1.inp -130.4137813 OK ( 1.50 sec) h2o_disp2.inp -130.7583561 OK ( 1.39 sec) h2o_disp3.inp -130.7654298 OK ( 2.83 sec) h2o-6.inp -131.2533725 OK ( 4.27 sec) h2o-7.inp -131.2653676 OK ( 3.69 sec) h2o-atprop1.inp -130.7776363 OK ( 2.75 sec) h2o-atprop2.inp -131.6809955 OK ( 2.75 sec) h2o-atprop3.inp -131.3346589 OK ( 2.59 sec) c_kp1.inp -13.76936385 OK ( 1.71 sec) c_kp2.inp -13.76786046 OK ( 1.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-scc (46 of 408) done in 70.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-openpmd H2O-geo-ot-lumo-all-openpmd.inp -17.11058846 OK ( 2.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-openpmd (47 of 408) done in 2.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.88 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.87 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.13 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.11 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.84 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.04 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 1.21 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.88 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.97 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 2.22 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 1.53 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.78 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 2.50 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.64408421 OK ( 1.67 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 1.09 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.98 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.44 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.37 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.95 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.25 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 1.02 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 2.12 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.90 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 1.68 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 1.18 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.62 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 1.48 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.1873958 OK ( 1.24 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.91 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.48 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.75 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.65 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.71 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.70 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.62 sec) cell_sym_none.inp -129.2863703 OK ( 1.59 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.61 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.50 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.46 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.55 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.44 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.51 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.61 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.72 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.51 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-opt (48 of 408) done in 66.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 1.08 sec) NO2_lsd.inp -41.80953287 OK ( 1.54 sec) Ar-2.inp -21.04944231 OK ( 1.07 sec) Ar-3.inp -21.04610872 OK ( 0.99 sec) Ar-4.inp -21.0235417 OK ( 1.29 sec) Ar-5.inp -20.99356123 OK ( 1.05 sec) pyridine.inp -57.88808977 OK ( 1.44 sec) Ar-12.inp -20.98454527 OK ( 0.88 sec) Ar-6.inp -63.10192148 OK ( 0.95 sec) Ar-7.inp -63.10192148 OK ( 0.95 sec) Ar-8.inp -63.10192148 OK ( 0.89 sec) Ar-9.inp -63.29915444 OK ( 1.03 sec) Ar-10.inp -63.29916456 OK ( 0.95 sec) Ar-11.inp -63.29916456 OK ( 0.94 sec) Ar-13.inp -21.1988777 OK ( 1.36 sec) K2.inp -0.3765297932 OK ( 1.07 sec) H2.inp -1.06345575 OK ( 0.87 sec) H2O-geoopt.inp -17.15265559 OK ( 1.39 sec) H2O-fixed.inp -17.15247383 OK ( 1.45 sec) h2o_dip_berry.inp 2.916463 OK ( 1.03 sec) h2o_dip_iso.inp 2.8853975 OK ( 0.97 sec) H2-inpp.inp - OK ( 0.93 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 0.91 sec) core_pp_1.inp -17.06757317 OK ( 0.88 sec) core_pp_2.inp -16.52445511 OK ( 0.92 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 0.80 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 0.96 sec) Ar-fine-1.inp -21.10344502 OK ( 0.94 sec) H2O-none.inp -17.64549062 OK ( 0.87 sec) H2O-noheader.inp -17.64549062 OK ( 0.84 sec) h4.t1.inp -2.092710011 OK ( 0.90 sec) h4.t2.inp -1.169085773 OK ( 0.90 sec) h4.t3.inp -2.027288092 OK ( 0.89 sec) h4.t4.inp 2.205453342 OK ( 0.92 sec) h4.t5.inp -2.092710011 OK ( 0.91 sec) h2.t1.inp -1.136675562 OK ( 2.27 sec) h2.t2.inp -1.136675562 OK ( 2.38 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 6.21 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 0.93 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 0.99 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 1.03 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 1.00 sec) Ne_debug.inp -34.3345711 OK ( 2.00 sec) ghost_md.inp - OK ( 1.96 sec) hf.inp -19.51410572 OK ( 1.07 sec) He_PBE.inp -1.143985245 OK ( 1.33 sec) h2q.inp -0.7616221059 OK ( 0.97 sec) moldip_voronoi.inp -41.88176215 OK ( 2.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-1 (49 of 408) done in 60.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 1.14 sec) ch2o_t02.inp - OK ( 1.14 sec) ch2o_t03.inp - OK ( 2.54 sec) ch2o_t04.inp - OK ( 2.27 sec) ch2o_t05.inp - OK ( 2.22 sec) ch2o_t06.inp - OK ( 2.22 sec) ch2o_t07.inp - OK ( 1.76 sec) ch2o_t08.inp - OK ( 1.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-gfn1-d (50 of 408) done in 15.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 1.08 sec) water_3_dist_3.inp 0.001256719512 OK ( 1.16 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.78 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.78 sec) water_massive.inp -6.436711303 OK ( 1.32 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 1.13 sec) acn-3.inp - OK ( 1.17 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.87 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.81 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.87 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.87 sec) ethene_colv3.inp 0.004442206606 OK ( 1.09 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.88 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.98 sec) test_pair.inp -0.138093944 OK ( 0.85 sec) test_ub1.inp 3.217393655 OK ( 0.80 sec) test_ub2.inp 2.58076086 OK ( 0.79 sec) mfi.inp 0.4338551681 OK ( 1.18 sec) water_3_dist_inter.inp 0.003135908313 OK ( 1.15 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 1.18 sec) water_3_dist_mix.inp 0.002370362958 OK ( 1.09 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.84 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.88 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.89 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.89 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 1.15 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 1.14 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.26 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.27 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.21 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.33 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.26 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 1.12 sec) interface.inp -0.5822429949 OK ( 0.86 sec) interface-2.inp - OK ( 0.82 sec) mfi_geo.inp 0.1229559807 OK ( 1.09 sec) mfi_geo2.inp 0.0119785072 OK ( 1.33 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 1.35 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.65 sec) nh3_fixd_x.inp -0.5519559553 OK ( 1.21 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 1.19 sec) nh3_fixd_y.inp -0.5467659097 OK ( 1.23 sec) nh3_fixd_z.inp -0.5588738068 OK ( 1.25 sec) argon_opt_cell.inp -0.1961397869 OK ( 5.96 sec) argon_opt_cell_ks.inp -0.1951755487 OK ( 5.40 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.17 sec) Si_tersoff.inp -4.927865245 OK ( 1.77 sec) nptf_ortho.inp -1.680093647 OK ( 1.02 sec) nptf_ortho_screen.inp -1.680870795 OK ( 1.01 sec) bonded-1.inp 0.00163326996 OK ( 0.85 sec) bonded-2.inp -0.3217066708 OK ( 0.79 sec) ch4legendre.inp 0.0003377303299 OK ( 0.79 sec) bonded-3.inp 0.00168535489 OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-12 (51 of 408) done in 65.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 8.18 sec) h2o_f12.inp -17.23314439 OK ( 4.91 sec) h2o_f13.inp -17.21133582 OK ( 8.47 sec) h2o_f14.inp -17.07269324 OK ( 10.07 sec) h2o_f15.inp -17.18915026 OK ( 5.20 sec) h2o_f16.inp -17.18920549 OK ( 4.82 sec) h2o_f17.inp -17.20475909 OK ( 7.20 sec) h2o_f18.inp -16.70951394 OK ( 6.81 sec) h2o_f19.inp -17.21016953 OK ( 9.11 sec) h2o_f20.inp -17.18911877 OK ( 6.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-force-2 (52 of 408) done in 70.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 1.35 sec) H2_H2O_ec.inp -18.46410863 OK ( 1.80 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 1.59 sec) 2H2O_ecmao.inp -34.08389017 OK ( 4.31 sec) 2H2O_ecmao2.inp -34.44371152 OK ( 2.91 sec) HF_ec_dipole.inp -24.89170604 OK ( 2.98 sec) HF_ec_voronoi.inp -24.89170604 OK ( 2.85 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 2.87 sec) HF_ec_field.inp -24.8908706 OK ( 2.79 sec) H2O_ec_trs4.inp -17.29685308 OK ( 1.24 sec) N2_ec_tc2.inp -19.81476214 OK ( 1.36 sec) H2O_ec_sign.inp -17.29685304 OK ( 1.35 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 1.21 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 1.47 sec) N2_ec.inp -19.90884525 OK ( 1.70 sec) H2O_ec.inp -17.26295379 OK ( 1.63 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 3.77 sec) H2_H2O_KSKGeH_MO_grad.inp 0.0206692911 OK ( 3.20 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 1.17 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 1.20 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 2.28 sec) H2_H2O_KSKGeH_MO_an.inp -9061.007736 OK ( 5.29 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 1.68 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 1.50 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 0.93 sec) H2O_KSH_AO_numdiag.inp -24184.9782 OK ( 1.92 sec) N2_ec-hfx.inp -19.81584357 OK ( 2.14 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 5.44 sec) harris.inp - OK ( 2.59 sec) EXT1.inp - OK ( 2.36 sec) EXT2.inp 1.12631842 OK ( 2.18 sec) EXT3.inp - OK ( 3.56 sec) EXT4.inp - OK ( 3.95 sec) EXT5.inp - OK ( 5.14 sec) EXT6.inp - OK ( 5.95 sec) EXTerror.inp - OK ( 3.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec (53 of 408) done in 93.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.89 sec) C2H4.inp -13.40496397 OK ( 1.98 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 2.46 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 2.79 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 3.03 sec) He2_none.inp -5.143079554 OK ( 1.49 sec) He2_none_full_all.inp -5.146353192 OK ( 2.25 sec) He2_none_full_single.inp -5.146353217 OK ( 1.69 sec) He2_none_full_inverse.inp -5.146353218 OK ( 1.96 sec) He2_lumos.inp - OK ( 5.10 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 1.35 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 1.74 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 3.45 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.32 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 3.46 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 5.69 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 3.40 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 3.15 sec) sic_ddapc_rt.inp -13.49667031 OK ( 1.51 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 2.72 sec) H2-BECKE-MD.inp -1.223433532 OK ( 4.37 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 2.92 sec) sic_energy.inp -16.81972555 OK ( 1.13 sec) C2H4-elf.inp -13.40989428 OK ( 1.24 sec) He_a_xyz.inp -2.798929716 OK ( 0.89 sec) He_a_xz.inp -2.798927851 OK ( 0.93 sec) He_a_yz.inp -2.798927851 OK ( 0.89 sec) He_a_xy.inp -2.798927851 OK ( 0.89 sec) He_a_x.inp -2.798929886 OK ( 0.87 sec) He_a_y.inp -2.798929886 OK ( 0.93 sec) He_a_z.inp -2.798929886 OK ( 0.89 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 2.02 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 2.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot (54 of 408) done in 72.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 2.60 sec) N2_t02.inp -19.92015749 OK ( 4.04 sec) N2_t03.inp -19.81227606 OK ( 3.39 sec) N2_t04.inp -19.91950765 OK ( 2.35 sec) N2_t05.inp -19.92196332 OK ( 3.63 sec) N2_t06.inp -19.81202341 OK ( 4.64 sec) N2_t07.inp -19.97100201 OK ( 2.90 sec) N2_t08.inp -20.08500709 OK ( 2.56 sec) N2_t08b.inp -20.08500712 OK ( 2.80 sec) N2_t09.inp -20.0881886 OK ( 4.16 sec) N2_t10.inp -20.09743648 OK ( 4.50 sec) N2_t11.inp -19.90321548 OK ( 5.95 sec) N2_t12.inp -19.92765986 OK ( 6.04 sec) N2_t13.inp -19.90313781 OK ( 5.40 sec) N2_t14.inp -19.92723221 OK ( 5.54 sec) N2_t15.inp -19.91843271 OK ( 1.66 sec) N2_t16.inp -19.9184327 OK ( 1.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec-force (55 of 408) done in 63.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 4.85 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 6.61 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 3.90 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 4.18 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 4.45 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 4.35 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 6.77 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 5.03 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 3.60 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 3.40 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.82 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 7.50 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 7.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-embed (56 of 408) done in 63.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 28.11 sec) ice.inp -46.30708081 OK ( 5.88 sec) ice2.inp -46.30708081 OK ( 7.79 sec) Ru_geo.inp -7.012725559 OK ( 7.03 sec) ef_stress1.inp - OK ( 6.69 sec) ef_stress2.inp - OK ( 2.68 sec) ef_stress3.inp - OK ( 9.57 sec) ef_stress4.inp - OK ( 3.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-5 (57 of 408) done in 70.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 3.68 sec) CO-PBE0.inp:TDDFPT_excit_ener 8.59403 OK ( 3.68 sec) CH3-PBE-roks.inp:XAS_excit_ener 265.06592 OK ( 5.66 sec) CH3-PBE-roks.inp:TDDFPT_excit_ener 3.09939 OK ( 5.66 sec) CH3-PBE-uks.inp:XAS_excit_ener 265.236146 OK ( 6.10 sec) CH3-PBE-uks.inp:TDDFPT_excit_ener 4.49095 OK ( 6.10 sec) H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 4.31 sec) H2O-PBE0.inp:TDDFPT_excit_ener 8.46209 OK ( 4.31 sec) He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 2.01 sec) He-LDA_RIbas.inp:TDDFPT_excit_ener 25.89828 OK ( 2.01 sec) Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 1.74 sec) Ne-LDA-e_range.inp:TDDFPT_excit_ener 17.53698 OK ( 1.74 sec) SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939975 OK ( 7.73 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_excit_ener 10.07673 OK ( 7.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rixs (58 of 408) done in 62.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 2.84 sec) hcn_ts_r.inp 0.0841824034 OK ( 2.89 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.73 sec) hcn_ts_fix_e.inp -0.0641024033 OK ( 5.19 sec) hcn_ts_fix_x.inp 1.22 OK ( 5.17 sec) hcn_ts_fix_y.inp -0.0003 OK ( 4.79 sec) hcn_ts_fix_z.inp - OK ( 4.78 sec) hcn_md.inp -16.50121472 OK ( 3.78 sec) hcn_meta_coord.inp -16.65113632 OK ( 4.04 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 4.21 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 4.13 sec) H2O_meta_pop.inp -17.15519745 OK ( 3.49 sec) H2O_meta_langevin.inp -17.16840563 OK ( 4.30 sec) Au13ico_mtd.inp -434.3956435 OK ( 5.22 sec) Au12_rmsd_AB_mtd.inp -398.9113007 OK ( 3.94 sec) Au12_rmsd_A_mtd.inp -398.9019606 OK ( 3.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-2-3 (59 of 408) done in 65.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.84 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.83 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.93 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.94 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.96 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.98 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.97 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.99 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 1.01 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 1.02 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.89 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.97 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.98 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.96 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.90 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.95 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 1.00 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 1.03 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 1.05 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 1.01 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 1.07 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 1.02 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 1.15 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 1.22 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.31 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.99 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.91 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 1.06 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.91 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 1.21 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.92 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 1.08 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.95 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.20 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.64 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.93 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.93 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.98 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 1.01 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 1.01 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.96 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.95 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 1.04 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.92 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.92 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.42 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.92 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.90 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.18 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 1.29 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.32 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.37 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 1.23 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-7-2 (60 of 408) done in 62.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 1.30 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.29 sec) H2O-B3LYP-full.inp 519.822873 OK ( 3.39 sec) H2O-B3LYP-full-restart.inp - OK ( 1.19 sec) H2O-projection-mo.inp - OK ( 4.93 sec) H2O-projection-mo-emd.inp - OK ( 6.25 sec) CO-PBE0.inp 519.471902 OK ( 2.69 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 4.18 sec) H2O-32-ot_solver.inp 500.422869 OK ( 5.75 sec) Ne-pbc-truncated.inp 890.773794 OK ( 2.17 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 2.61 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 1.87 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.08 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.09 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 7.60 sec) CH3-PBE-uks.inp 265.242788 OK ( 5.54 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 1.95 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-xastdp (61 of 408) done in 58.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 1.23 sec) Be_GAPW_XC.inp -14.0421983 OK ( 1.04 sec) c8_gapw_xc.inp -44.14346557 OK ( 2.96 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 4.09 sec) H2O_allnopaw.inp -17.12295203 OK ( 1.99 sec) h2o_dist.inp -17.1054542 OK ( 1.71 sec) H2O-gapw-xc.inp -17.16011166 OK ( 1.11 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 1.13 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 1.18 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 0.96 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 2.60 sec) H2O_Onopaw.inp -17.10649913 OK ( 2.11 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 1.85 sec) H2S-gapw-gop.inp -11.25677948 OK ( 1.56 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 1.68 sec) H2S-gapw.inp -11.26889654 OK ( 1.09 sec) H2S-gapw-ot.inp -11.03322843 OK ( 1.13 sec) He2-all.inp -5.047349488 OK ( 1.32 sec) He2-all-md.inp -5.053293958 OK ( 2.43 sec) HF_all_voronoi.inp -24.54186567 OK ( 3.19 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 4.06 sec) HF_voronoi.inp -24.76676883 OK ( 5.04 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 1.57 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 1.53 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 1.55 sec) Na_atom.inp -45.82990213 OK ( 1.15 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 1.70 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 2.60 sec) H2O_gpw.inp -17.10712932 OK ( 2.63 sec) Li-ROKS.inp -6.955858204 OK ( 1.58 sec) NO2-ROKS.inp -41.76059266 OK ( 2.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw_xc (62 of 408) done in 61.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SIRIUS/regtest-1 Au.inp -147.2255667 OK ( 10.10 sec) Fe.inp -253.6373519 OK ( 8.44 sec) Fe_dos.inp -253.6373519 OK ( 8.43 sec) He-full-potential.inp -2.835107806 OK ( 10.56 sec) SrVO.inp -156.3767296 OK ( 9.08 sec) LiF.inp -36.65852948 OK ( 3.43 sec) N2.inp -16.57213767 OK ( 6.76 sec) Fe-upf.inp -322.3740784 OK ( 9.17 sec) Au_GTH.inp -33.15734339 OK ( 2.39 sec) Au_GTH_SOC.inp -135.5886381 OK ( 10.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SIRIUS/regtest-1 (63 of 408) done in 78.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-p-efield H2O-field-gopt.inp -17.10019433 OK ( 2.29 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 3.43 sec) H2O-field.inp -16.55393362 OK ( 1.26 sec) H2O-field-lsd.inp -16.54297492 OK ( 1.48 sec) H2O-field-list.inp -17.11009746 OK ( 12.49 sec) H2O-field-file.inp -17.11009746 OK ( 12.63 sec) HF-field.inp -24.70767796 OK ( 2.92 sec) HF-field-gopt.inp -24.70292863 OK ( 6.79 sec) HF-field-debug.inp - OK ( 10.92 sec) HF-dfilter-debug.inp - OK ( 7.59 sec) HF-dfield-gopt.inp -24.70417206 OK ( 4.60 sec) HF-dfield.inp -24.7040434 OK ( 2.79 sec) HF-dfield-debug.inp - OK ( 7.34 sec) HF-loc-field.inp -24.70412191 OK ( 2.87 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 6.96 sec) HF-loc-field-debug.inp - OK ( 6.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-p-efield (64 of 408) done in 93.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 1.19 sec) H2_pao_exp.inp -1.16092089 OK ( 8.70 sec) H2_pao_fock.inp -1.160920879 OK ( 7.83 sec) H2_pao_rotinv.inp -1.160920882 OK ( 2.59 sec) H2_pao_gth.inp -1.160920854 OK ( 5.23 sec) H2_pao_equi.inp -1.16092089 OK ( 8.44 sec) H2_pao_MD.inp -1.160856221 OK ( 3.34 sec) H2_pao_exp_checkgrad.inp - OK ( 1.80 sec) H2_pao_fock_checkgrad.inp - OK ( 2.74 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.13 sec) H2_pao_gth_checkgrad.inp - OK ( 5.04 sec) H2_pao_equi_checkgrad.inp - OK ( 2.02 sec) H2_pao_fock_checkforces.inp - OK ( 2.37 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.11 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-1 (65 of 408) done in 56.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 2.60 sec) N2_t02.inp -19.91899995 OK ( 4.08 sec) N2_t03.inp -19.81087922 OK ( 2.65 sec) N2_t04.inp -19.91950765 OK ( 2.58 sec) N2_t05.inp -19.59707262 OK ( 2.45 sec) N2_t06.inp -19.79453105 OK ( 2.36 sec) N2_t07.inp -19.51844525 OK ( 1.81 sec) N2_t08.inp -19.7947746 OK ( 2.34 sec) N2_t09.inp -19.91097456 OK ( 3.01 sec) N2_t10.inp -19.91089402 OK ( 2.69 sec) N2_t11.inp -19.80703852 OK ( 3.15 sec) N2_t12.inp -19.80703802 OK ( 2.86 sec) N2_t13.inp -19.89045434 OK ( 4.16 sec) N2_t14.inp -19.8904688 OK ( 3.69 sec) N2_t15.inp -19.89446265 OK ( 4.45 sec) N2_t16.inp -19.89447305 OK ( 4.10 sec) N2_t17.inp -19.91707339 OK ( 1.63 sec) N2_t18.inp -19.91707344 OK ( 1.70 sec) dipole.inp - OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-force (66 of 408) done in 54.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-gapw a1.inp - OK ( 2.26 sec) a2.inp - OK ( 3.46 sec) a3.inp - OK ( 3.62 sec) a4.inp - OK ( 4.73 sec) a6.inp - OK ( 5.63 sec) a7.inp - OK ( 3.58 sec) b1.inp - OK ( 2.38 sec) b2.inp - OK ( 3.90 sec) b3.inp - OK ( 3.74 sec) b4.inp - OK ( 4.76 sec) b6.inp - OK ( 5.72 sec) b7.inp - OK ( 3.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-gapw (67 of 408) done in 47.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 2.19 sec) ZrF2-PM6.inp -985.9930664 OK ( 2.22 sec) Hg_cat.inp -17.608732 OK ( 0.87 sec) Hg_dicat.inp 679.8632992 OK ( 0.83 sec) Hg_dicat2.inp 679.8632992 OK ( 0.83 sec) Hg_dicat3.inp 679.8632992 OK ( 0.88 sec) Fe2.inp -841.181107 OK ( 0.98 sec) FeC.inp -545.0581636 OK ( 0.91 sec) FeH_1cat.inp -427.8308881 OK ( 0.93 sec) FeH_7cat.inp -144.3256927 OK ( 0.92 sec) FeH_8cat.inp -46.77363825 OK ( 0.97 sec) FeH_9cat.inp 11798.83944 OK ( 0.81 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 2.06 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 2.01 sec) CH3Cl2.inp -675.2459016 OK ( 1.59 sec) c2h5cl.inp -567.9566287 OK ( 5.86 sec) sio2.inp -655.2614716 OK ( 3.25 sec) stp1.inp -1789.847133 OK ( 0.86 sec) stp2.inp -1866.81 OK ( 0.85 sec) stp3.inp -1830.577374 OK ( 0.89 sec) stp4.inp -1855.59206 OK ( 0.91 sec) stp6.inp -1789.847133 OK ( 0.89 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 2.16 sec) zn_1w_debug.inp -329.2945494 OK ( 8.18 sec) H2O-32.inp -10178.11028 OK ( 2.26 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.94 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.83 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.87 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-2-2 (68 of 408) done in 48.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ed 2H2O_eda.inp - OK ( 2.27 sec) H2O_ed.inp - OK ( 1.71 sec) H2O_hyb.inp - OK ( 1.97 sec) H2O_gapw.inp - OK ( 2.07 sec) H2O_gapw_at.inp - OK ( 2.03 sec) H2O_mgga.inp - OK ( 2.87 sec) H2O_mgga_at.inp - OK ( 2.60 sec) H2O_mgga_gapw.inp - OK ( 3.21 sec) H2O_gapw_all.inp - OK ( 1.19 sec) H2O_gapw_xc.inp - OK ( 1.86 sec) H2O_gapw_xc_at.inp - OK ( 1.84 sec) H2O_at.inp - OK ( 1.59 sec) H2O_at_2.inp - OK ( 1.38 sec) H2O_D3.inp - OK ( 2.15 sec) H2O_cc.inp - OK ( 4.13 sec) si8_pmix.inp - OK ( 13.55 sec) si8_pmix_at.inp - OK ( 2.25 sec) H2O_detail.inp - OK ( 1.05 sec) H2O_canon.inp - OK ( 1.54 sec) H2O_hyb_detail.inp - OK ( 2.10 sec) H2O_ewald.inp - OK ( 1.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ed (69 of 408) done in 54.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 1.00 sec) si8_broy_stm.inp -30.92831595 OK ( 1.61 sec) si8_broy_wc.inp 1902.19691 OK ( 4.64 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 5.80 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 6.00 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 1.57 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 1.81 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 1.56 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 2.05 sec) si8_broy_std_md.inp -31.06548771 OK ( 2.38 sec) si8_broy_dav_md.inp -31.07283551 OK ( 2.49 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 2.36 sec) si8_broy_ch.inp -30.95911274 OK ( 1.99 sec) mao_1.inp -34.30168602 OK ( 4.58 sec) mao_2.inp -34.30168602 OK ( 4.17 sec) mao_3.inp -34.30168602 OK ( 4.45 sec) mao_4.inp -16.76483187 OK ( 4.87 sec) mao_5.inp -17.15424637 OK ( 1.83 sec) local_energy.inp -34.30165996 OK ( 2.18 sec) local_stress.inp -31.06560243 OK ( 3.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-8 (70 of 408) done in 60.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 5.60 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 5.58 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 5.74 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 3.93 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 3.19 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 2.08 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 4.20 sec) MD-1.inp -8.04251886 OK ( 5.61 sec) H2-geo-ALL.inp -1.155603005 OK ( 7.01 sec) MD-2-ALL.inp -8.053207117 OK ( 8.52 sec) H2-geo-XC.inp -1.152015418 OK ( 7.52 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 2.16 sec) H2O-admm-emd.inp -16.85350733 OK ( 4.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-gapw (71 of 408) done in 65.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-2 Ar_1.inp - OK ( 8.43 sec) Ar_2.inp -1055.791708 OK ( 1.22 sec) Ar_3.inp -1055.305264 OK ( 1.20 sec) Al_1_4.inp -8.279315966 OK ( 5.84 sec) H_sym.inp - OK ( 1.27 sec) cc1.inp -45.6476139 OK ( 5.57 sec) cc2.inp -46.0362557 OK ( 6.05 sec) C_bs.inp -11.26359819 OK ( 1.23 sec) C_band1.inp -45.08915811 OK ( 2.83 sec) C_band2.inp -45.08915811 OK ( 2.58 sec) C_band3.inp -45.08903831 OK ( 3.31 sec) ccn1.inp 12.8455 OK ( 2.50 sec) ccn2.inp 12.8456 OK ( 3.14 sec) ccn3.inp 3.7586 OK ( 1.61 sec) ccn4.inp 3.7586 OK ( 2.07 sec) cc2_lri.inp -55.63725191 OK ( 4.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-2 (72 of 408) done in 52.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 3.08 sec) wfn_mix_1.inp -16.04727679 OK ( 1.92 sec) wfn_mix_2.inp -17.19408423 OK ( 5.23 sec) wfn_mix_3.inp -17.19408423 OK ( 3.04 sec) wfn_mix_4.inp -17.19408423 OK ( 3.06 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 4.47 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 2.20 sec) wfn_mix_loc-2.inp - OK ( 2.28 sec) wfn_mix_loc-3.inp - OK ( 2.36 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 4.51 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.48 sec) H2O_excit_emd.inp -16.6780673 OK ( 3.59 sec) H2O-delta-01.inp -16.81088193 OK ( 3.75 sec) H2O-delta-02.inp -17.17819891 OK ( 2.32 sec) H2O-delta-03.inp -16.81088186 OK ( 3.69 sec) H2O-delta-04.inp -17.17819855 OK ( 2.27 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-3 (73 of 408) done in 51.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-pseudo C-HF-q4.inp 7.454122735 OK ( 5.23 sec) C-HF-q4-semi.inp 7.453233027 OK ( 3.30 sec) C-rsPBE-q4-semi.inp 7.373875931 OK ( 3.54 sec) C-rsPBE-q4-num.inp 7.373875942 OK ( 1.96 sec) C-rsPBE-q4-num-herm.inp 7.373875886 OK ( 1.62 sec) H-B3LYP-q1.inp 2.542863123 OK ( 4.64 sec) O-B97-q6.inp 30.48191881 OK ( 4.92 sec) O-PBE0-q6.inp 2038.860403 OK ( 3.13 sec) O_KG.inp 0.09385716534 OK ( 0.80 sec) C_nlcc_1.inp -6.84135038 OK ( 0.81 sec) C_nlcc_2.inp -6.886838337 OK ( 0.87 sec) C_nlcc_3.inp 21.52379641 OK ( 3.30 sec) C_nlcc_4.inp 1463.254545 OK ( 8.96 sec) upf1.inp -5.352864658 OK ( 0.92 sec) upf2.inp -5.36388612 OK ( 0.88 sec) ecp1.inp -5.362932802 OK ( 0.76 sec) ecp2.inp -5.362932802 OK ( 0.73 sec) ecp3.inp -14.88276637 OK ( 0.74 sec) C_basis1.inp -37.74772165 OK ( 0.79 sec) C_basis2.inp -37.72883537 OK ( 0.76 sec) C_basis3.inp -13.92378274 OK ( 0.78 sec) C_grb.inp -5.360945665 OK ( 0.90 sec) C_grb2.inp -5.360945665 OK ( 0.91 sec) Li_NLCC.inp 0.5527955347 OK ( 1.40 sec) Au.inp -136.5833227 OK ( 0.76 sec) H-ECPGTH.inp - OK ( 1.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-pseudo (74 of 408) done in 54.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.82 sec) c_32_B6Cu.inp - OK ( 0.78 sec) c_32_BaHg11.inp - OK ( 0.83 sec) c_32_bcc.inp - OK ( 0.84 sec) c_32_bcristobalite.inp - OK ( 0.82 sec) c_32_Ca33Ge.inp - OK ( 0.80 sec) c_32_Ca7Ge.inp - OK ( 0.83 sec) c_32_causterite.inp - OK ( 0.78 sec) c_32_cferrite.inp - OK ( 0.95 sec) c_32_Cr23C6.inp - OK ( 0.93 sec) c_32_Cr3Si.inp - OK ( 0.78 sec) c_32_CsCl.inp - OK ( 0.74 sec) c_32_Cu2Mg.inp - OK ( 0.81 sec) c_32_Cu3Au.inp - OK ( 0.80 sec) c_32_diamond.inp - OK ( 0.83 sec) c_32_F3W3C.inp - OK ( 0.87 sec) c_32_fcc.inp - OK ( 0.78 sec) c_32_ferrite.inp - OK ( 0.76 sec) c_32_fluorite.inp - OK ( 0.85 sec) c_32_Ga4Ni3.inp - OK ( 0.85 sec) c_32_hausterite.inp - OK ( 0.84 sec) c_32_Heusler.inp - OK ( 0.91 sec) c_32_hferrite16.inp - OK ( 0.77 sec) c_32_hferrite54.inp - OK ( 0.82 sec) c_32_La2O3.inp - OK ( 0.79 sec) c_32_NaCl.inp - OK ( 0.86 sec) c_32_NbO.inp - OK ( 0.76 sec) c_32_NiTi2.inp - OK ( 0.85 sec) c_32_Pt3O4.inp - OK ( 0.82 sec) c_32_Sb2Tl7.inp - OK ( 0.79 sec) c_32_Si34.inp - OK ( 0.86 sec) c_32_Si46.inp - OK ( 0.79 sec) c_32_spinel.inp - OK ( 0.85 sec) c_32_UB12.inp - OK ( 0.85 sec) c_3_Te.inp - OK ( 0.78 sec) c_4_PbZrO3.inp - OK ( 0.77 sec) c_5_AgAuTe4.inp - OK ( 0.78 sec) c_5_AlCl3.inp - OK ( 0.77 sec) c_5_AsCu3S4.inp - OK ( 0.76 sec) c_5_aSe.inp - OK ( 0.76 sec) c_5_AsGa.inp - OK ( 0.76 sec) c_5_AsK3S4.inp - OK ( 0.77 sec) c_5_Au5Mn2.inp - OK ( 0.73 sec) c_5_AuTe2.inp - OK ( 0.77 sec) c_5_B2Pd5.inp - OK ( 0.80 sec) c_5_bSe.inp - OK ( 0.79 sec) c_5_CdTe.inp - OK ( 0.75 sec) c_5_CeNiC2.inp - OK ( 0.76 sec) c_5_CuO.inp - OK ( 0.76 sec) c_5_FeCaSi2O6.inp - OK ( 0.77 sec) c_5_GeS2.inp - OK ( 0.75 sec) c_5_HgBr2.inp - OK ( 0.75 sec) c_5_KClO3.inp - OK ( 0.77 sec) c_5_NiTi.inp - OK ( 0.75 sec) c_5_O2.inp - OK ( 0.74 sec) c_5_P84.inp - OK ( 0.84 sec) c_5_PdSn2.inp - OK ( 0.75 sec) c_5_Pu.inp - OK ( 0.77 sec) c_5_ZrO2.inp - OK ( 0.77 sec) c_7_AgZn.inp - OK ( 0.75 sec) c_7_BiI3.inp - OK ( 0.80 sec) c_7_cubane.inp - OK ( 0.81 sec) c_7_FeTiO3.inp - OK ( 0.77 sec) c_7_PdAl.inp - OK ( 0.77 sec) c_8_AlF3.inp - OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-4 (75 of 408) done in 51.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 1.92 sec) N2_t02.inp 327915.2051 OK ( 1.77 sec) N2_t03.inp 327261.4346 OK ( 2.37 sec) N2_t04.inp 327915.2051 OK ( 1.83 sec) N2_t05.inp 276973.1451 OK ( 2.70 sec) N2_t06.inp -5025303.313 OK ( 2.31 sec) N2_t07.inp -5033707.601 OK ( 1.93 sec) N2_t08.inp -5025249.325 OK ( 2.53 sec) N2_t09.inp 687212.874 OK ( 3.44 sec) N2_t10.inp 690331.362 OK ( 3.62 sec) N2_t11.inp -4607465.488 OK ( 2.47 sec) N2_t12.inp -4607641.134 OK ( 2.35 sec) N2_t13.inp -4978537.942 OK ( 3.42 sec) N2_t14.inp -4978538.212 OK ( 3.60 sec) N2_t15.inp -4981203.985 OK ( 4.60 sec) N2_t16.inp -4981203.975 OK ( 5.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-stress (76 of 408) done in 45.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 1.51 sec) N2_t02.inp 326450.5789 OK ( 1.85 sec) N2_t03.inp 325833.1509 OK ( 2.28 sec) N2_t04.inp 327026.9706 OK ( 1.87 sec) N2_t05.inp -4999182.642 OK ( 3.59 sec) N2_t06.inp -5026118.086 OK ( 3.75 sec) N2_t07.inp -5097065.62 OK ( 1.61 sec) N2_t08.inp -4400202.654 OK ( 1.80 sec) N2_t08b.inp -5042434.3 OK ( 2.28 sec) N2_t09.inp -5062002.164 OK ( 3.12 sec) N2_t10.inp -4395820.902 OK ( 2.99 sec) N2_t11.inp -4992817.68 OK ( 3.37 sec) N2_t12.inp -5693682.745 OK ( 5.68 sec) N2_t13.inp -5686938.952 OK ( 5.01 sec) N2_t14.inp -5692088.322 OK ( 5.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec-stress (77 of 408) done in 45.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.92 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 6.08 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 1.10 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 1.10 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.43 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 1.08 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 1.09 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 1.12 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 1.12 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 1.02 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.03 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 1.16 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 1.08 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.29 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 1.28 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 2.33 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 1.09 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.53 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.40 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.72 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.82 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 6.34 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 8.17 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 1.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-1 (78 of 408) done in 47.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 2.87 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 2.87 sec) G0W0_H2O_PBE_GAPW.inp 16.6989 OK ( 3.00 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 3.82 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 3.92 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 4.45 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.09 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 2.97 sec) G0W0_H2O_PBE_periodic.inp 16.5512 OK ( 6.97 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 6.56 sec) G0W0_OH_PBE.inp 11.7935 OK ( 4.48 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 4.69 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 7.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw-cubic (79 of 408) done in 57.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.75 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.83 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.84 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.83 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.87 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.84 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.86 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.75 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.74 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-excl-R (80 of 408) done in 50.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.73 sec) c_27_CdSb.inp - OK ( 0.74 sec) c_27_Cementite.inp - OK ( 0.77 sec) c_27_CNCl.inp - OK ( 0.79 sec) c_27_Co2Si.inp - OK ( 0.77 sec) c_27_CrB.inp - OK ( 0.76 sec) c_27_Cu3Sb.inp - OK ( 0.80 sec) c_27_CuSbS2.inp - OK ( 0.75 sec) c_27_CuTe.inp - OK ( 0.77 sec) c_27_Fe2C.inp - OK ( 0.76 sec) c_27_FeB.inp - OK ( 0.74 sec) c_27_FeS2.inp - OK ( 0.78 sec) c_27_Ga3Pt5.inp - OK ( 0.76 sec) c_27_GeS.inp - OK ( 0.74 sec) c_27_gPu.inp - OK ( 0.75 sec) c_27_HgCl2.inp - OK ( 0.76 sec) c_27_I2.inp - OK ( 0.81 sec) c_27_KCNS.inp - OK ( 0.78 sec) c_27_MgB2C2.inp - OK ( 0.76 sec) c_27_MgB4.inp - OK ( 0.79 sec) c_27_MnP.inp - OK ( 0.76 sec) c_27_MoPt2.inp - OK ( 0.81 sec) c_27_PbCl2.inp - OK ( 0.80 sec) c_27_PtSn4.inp - OK ( 0.75 sec) c_27_ReSi2.inp - OK ( 0.81 sec) c_27_Sb2O3.inp - OK ( 0.78 sec) c_27_Sb2S3.inp - OK ( 0.80 sec) c_27_sGa.inp - OK ( 0.79 sec) c_27_SnS.inp - OK ( 0.80 sec) c_27_SSi2.inp - OK ( 0.77 sec) c_27_TiO2.inp - OK ( 0.83 sec) c_27_TiS2.inp - OK ( 0.80 sec) c_27_TlF.inp - OK ( 0.81 sec) c_28_aHg.inp - OK ( 0.77 sec) c_28_arsenic.inp - OK ( 0.79 sec) c_28_bPo.inp - OK ( 0.78 sec) c_28_CO.inp - OK ( 0.76 sec) c_28_corundum.inp - OK ( 0.82 sec) c_28_CoU.inp - OK ( 0.79 sec) c_28_CuPt.inp - OK ( 0.82 sec) c_28_Ga4Ni.inp - OK ( 0.80 sec) c_28_NH3.inp - OK ( 0.76 sec) c_28_NiSSb.inp - OK ( 0.73 sec) c_29_Al12W.inp - OK ( 0.75 sec) c_29_aN2.inp - OK ( 0.73 sec) c_29_BC8.inp - OK ( 0.74 sec) c_29_bixbyite.inp - OK ( 0.79 sec) c_29_SC16.inp - OK ( 0.75 sec) c_29_skutterudite.inp - OK ( 0.75 sec) c_2_aPu.inp - OK ( 0.74 sec) c_2_Cf.inp - OK ( 0.76 sec) c_2_P2I4.inp - OK ( 0.74 sec) c_31_aMn.inp - OK ( 0.78 sec) c_31_AsCu3S4.inp - OK ( 0.75 sec) c_31_C3Pu2.inp - OK ( 0.77 sec) c_31_cl16.inp - OK ( 0.76 sec) c_31_Cu5Zn8.inp - OK ( 0.76 sec) c_31_Fe4C.inp - OK ( 0.74 sec) c_31_MgAgAs.inp - OK ( 0.79 sec) c_31_MgSnCu4.inp - OK ( 0.76 sec) c_31_SiF4.inp - OK ( 0.72 sec) c_31_sulvanite.inp - OK ( 0.74 sec) c_31_zincblende.inp - OK ( 0.75 sec) c_32_Ag2O.inp - OK ( 0.75 sec) c_32_aPo.inp - OK ( 0.78 sec) c_32_aReO3.inp - OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-3 (81 of 408) done in 50.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.84 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.83 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.84 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.83 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.74 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.74 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.76 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.75 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.78 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.75 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.77 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.81 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.80 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.86 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.82 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.79 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-excl-G (82 of 408) done in 50.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.79 sec) c2h4.inp -311.7837339 OK ( 0.78 sec) ch2o.inp -475.5869878 OK ( 0.82 sec) ch4.inp -180.0547149 OK ( 0.78 sec) ch4-restart.inp -180.0547149 OK ( 0.74 sec) h2o.inp -348.5620132 OK ( 0.94 sec) h2o_lsd.inp -348.5620132 OK ( 1.10 sec) h2op.inp -325.3545797 OK ( 0.88 sec) hcn.inp -346.4968612 OK ( 0.79 sec) hf.inp -499.9850666 OK ( 0.95 sec) nh4.inp -256.9896545 OK ( 0.83 sec) st.inp -2068.332961 OK ( 1.22 sec) ch4-ot.inp -180.0547149 OK ( 1.19 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.51 sec) O-ROKS.inp -316.09952 OK ( 0.82 sec) O2-ROKS.inp -641.5694794 OK ( 1.05 sec) NO2-ROKS.inp -746.4119575 OK ( 1.03 sec) c2h4_rm1.inp -306.7650672 OK ( 0.80 sec) h2op_2.inp -329.2584342 OK ( 1.43 sec) h2po4.inp -2630.346133 OK ( 2.77 sec) geom.inp -5484.981154 OK ( 3.51 sec) b2h6_pm6.inp -191.2693215 OK ( 0.89 sec) ch2o_pm6.inp -440.2305129 OK ( 0.88 sec) hcn_pm6.inp -314.5286831 OK ( 0.90 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.96 sec) hcl.inp -277.9825332 OK ( 0.79 sec) brcl.inp -421.7043924 OK ( 0.80 sec) sih_x.inp -96.26092844 OK ( 0.76 sec) sih_y.inp -96.26092844 OK ( 0.77 sec) tio.inp -349.2495412 OK ( 0.80 sec) tio_noheader.inp -349.2495412 OK ( 0.79 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.78 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.80 sec) h2o_gks.inp -312.5023836 OK ( 0.78 sec) h2o_gks_p.inp -312.5025523 OK ( 1.55 sec) h2o_gks_e.inp -312.2850627 OK ( 1.55 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.93 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.98 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.95 sec) dimer_atprop.inp -697.0821151 OK ( 1.53 sec) h2o_vib.inp:Vib_freq 1922.908914 OK ( 2.38 sec) h2o_vib.inp:Vib_frc_const 0.151524 OK ( 2.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest (83 of 408) done in 50.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.44 sec) water_3_ddist.inp 0.01243314906 OK ( 1.07 sec) JAC_distr.inp -123.3535437 OK ( 6.39 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.87 sec) cf_genpot.inp -0.4377479285 OK ( 0.80 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 1.02 sec) Si_tersoff.inp -4.410687231 OK ( 0.91 sec) Si_tersoff_2.inp -1.687751308 OK ( 1.98 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.95 sec) C_tersoff.inp -97.15456117 OK ( 0.84 sec) SiH_tersoff.inp -3.433439655 OK ( 0.79 sec) ethene_colv1_g.inp 0.006465626681 OK ( 1.06 sec) ethene_colv2_g.inp 0.01767438685 OK ( 1.10 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.03 sec) water_3_ddist_g.inp 0.01243314906 OK ( 1.09 sec) water_3_dist_g.inp -0.000146090953 OK ( 1.11 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 1.12 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 1.10 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 1.15 sec) cubane_15.inp 0.1143720633 OK ( 1.00 sec) cubane_0.inp 0.1143720633 OK ( 1.02 sec) cf_genpot_debug.inp - OK ( 0.93 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.44 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 1.27 sec) argon_ext.inp 0.01844193736 OK ( 1.09 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.86 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.92 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.91 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 1.01 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 1.00 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 1.05 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.98 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.98 sec) tabpot_total.inp -2.196556655 OK ( 1.08 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 1.04 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.99 sec) tabpot_res-res.inp 2.364469116 OK ( 1.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-6 (84 of 408) done in 44.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.75 sec) c2h4.inp -311.7837339 OK ( 0.76 sec) ch2o.inp -475.5869878 OK ( 0.80 sec) ch4.inp -180.0547149 OK ( 0.77 sec) ch4-restart.inp -180.0547149 OK ( 0.75 sec) h2o.inp -348.5620132 OK ( 0.89 sec) h2o_lsd.inp -348.5620132 OK ( 0.99 sec) h2op.inp -325.3545797 OK ( 0.84 sec) hcn.inp -346.4968612 OK ( 0.79 sec) hf.inp -499.9850666 OK ( 0.92 sec) nh4.inp -256.9896545 OK ( 0.83 sec) st.inp -2068.332961 OK ( 1.09 sec) ch4-ot.inp -180.0547149 OK ( 1.11 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.48 sec) O-ROKS.inp -316.09952 OK ( 0.77 sec) O2-ROKS.inp -641.5694794 OK ( 1.02 sec) NO2-ROKS.inp -746.4119576 OK ( 0.98 sec) hf_z.inp -499.2811363 OK ( 0.96 sec) h2o_meta.inp -12.75886154 OK ( 2.69 sec) H2O-PDDG.inp -327.8774772 OK ( 0.82 sec) b2h6_pm6.inp -191.2693215 OK ( 0.92 sec) ch2o_pm6.inp -440.2305129 OK ( 0.96 sec) hcn_pm6.inp -314.5286831 OK ( 0.91 sec) md.inp -233.396761 OK ( 1.73 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 1.12 sec) hcl.inp -279.2212295 OK ( 3.41 sec) hcl_ot.inp -279.2245648 OK ( 12.27 sec) hcl_z.inp -279.2140302 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-2-1 (85 of 408) done in 47.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.72 sec) c_17_rutile.inp - OK ( 0.74 sec) c_17_sCrFe.inp - OK ( 0.78 sec) c_17_SeTl.inp - OK ( 0.73 sec) c_17_Si2U3.inp - OK ( 0.75 sec) c_17_SiU3.inp - OK ( 0.76 sec) c_17_TCC.inp - OK ( 0.76 sec) c_17_ThH2.inp - OK ( 0.76 sec) c_17_V4Zn5.inp - OK ( 0.78 sec) c_17_zircon.inp - OK ( 0.75 sec) c_1_AsKSe2.inp - OK ( 0.74 sec) c_1_FeS2.inp - OK ( 0.77 sec) c_21_bainite.inp - OK ( 0.78 sec) c_21_bquartz.inp - OK ( 0.74 sec) c_21_CrSi2.inp - OK ( 0.79 sec) c_21_Mg2Ni.inp - OK ( 0.75 sec) c_22_Al5C3N.inp - OK ( 0.76 sec) c_22_bgraphite.inp - OK ( 0.75 sec) c_22_BN.inp - OK ( 0.73 sec) c_22_moissanite4.inp - OK ( 0.75 sec) c_22_moissanite6.inp - OK ( 0.74 sec) c_22_wurzite.inp - OK ( 0.75 sec) c_23_calcite.inp - OK ( 0.77 sec) c_23_Fe2P.inp - OK ( 0.77 sec) c_23_KAgCN2.inp - OK ( 0.79 sec) c_24_aLa.inp - OK ( 0.78 sec) c_24_AlB4Mg.inp - OK ( 0.77 sec) c_24_AlCCr2.inp - OK ( 0.75 sec) c_24_AlN3Ti4.inp - OK ( 0.76 sec) c_24_AsTi.inp - OK ( 0.80 sec) c_24_BNk.inp - OK ( 0.79 sec) c_24_CaCu5.inp - OK ( 0.80 sec) c_24_CaIn2.inp - OK ( 0.77 sec) c_24_CMo.inp - OK ( 0.82 sec) c_24_CoSn.inp - OK ( 0.86 sec) c_24_Ctb.inp - OK ( 0.82 sec) c_24_Cu2Te.inp - OK ( 0.83 sec) c_24_CuS.inp - OK ( 0.88 sec) c_24_graphite.inp - OK ( 0.80 sec) c_24_hcpA3.inp - OK ( 0.86 sec) c_24_idealo.inp - OK ( 0.87 sec) c_24_InNi2.inp - OK ( 0.87 sec) c_24_lavesC14.inp - OK ( 0.84 sec) c_24_lavesC36.inp - OK ( 0.85 sec) c_24_Li3N.inp - OK ( 0.90 sec) c_24_LiBC.inp - OK ( 0.83 sec) c_24_londsalite.inp - OK ( 0.80 sec) c_24_MoS2.inp - OK ( 0.81 sec) c_24_Na3As.inp - OK ( 0.85 sec) c_24_Ni3Sn.inp - OK ( 0.79 sec) c_24_NiAs.inp - OK ( 0.78 sec) c_24_sHex.inp - OK ( 0.77 sec) c_24_tridymite.inp - OK ( 0.79 sec) c_24_W2B5.inp - OK ( 0.81 sec) c_25_AgAuSe.inp - OK ( 0.78 sec) c_25_AlPS4.inp - OK ( 0.76 sec) c_25_BaS3.inp - OK ( 0.76 sec) c_27_aIrV.inp - OK ( 0.75 sec) c_27_aNp.inp - OK ( 0.75 sec) c_27_aS.inp - OK ( 0.76 sec) c_27_aU.inp - OK ( 0.76 sec) c_27_bP.inp - OK ( 0.80 sec) c_27_C3Cr7.inp - OK ( 0.82 sec) c_27_CaCl2.inp - OK ( 0.77 sec) c_27_CaTiO3.inp - OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-2 (86 of 408) done in 51.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 4.07 sec) h2o_dip02.inp 0.1490383186 OK ( 3.36 sec) h2o_dip03.inp 0.1490383203 OK ( 2.84 sec) h2o_dip04.inp 0.1278917241 OK ( 2.07 sec) h2o_dip05.inp 0.08046314084 OK ( 4.07 sec) h2o_dip06a.inp 0.09406754787 OK ( 3.46 sec) h2o_dip06.inp 0.1132629666 OK ( 4.36 sec) h2o_dip07.inp 0.1712863223 OK ( 3.92 sec) h2o_dip08.inp 0.150416155 OK ( 3.57 sec) h2o_dip09.inp 0.1010812667 OK ( 3.22 sec) h2o_dip10.inp 0.1506442669 OK ( 2.82 sec) h2o_dip11.inp 0.08046596943 OK ( 4.53 sec) h2o_dip11b.inp 0.1046783639 OK ( 3.57 sec) h2o_dip12.inp 0.3796673251 OK ( 4.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-4 (87 of 408) done in 50.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kg H2_MD.inp -3.154884545 OK ( 4.94 sec) H2_MD-2.inp -3.154886974 OK ( 4.05 sec) H2_MD-3.inp -2.128219183 OK ( 3.18 sec) H2-libxc.inp -3.045353064 OK ( 1.16 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.86 sec) H2-libxc-diag.inp -3.045353064 OK ( 1.35 sec) geo-phase-1.inp -2.229629395 OK ( 6.29 sec) geo-phase-2.inp - OK ( 0.84 sec) H2_KG-1.inp -3.085715087 OK ( 1.08 sec) H2_KG-2.inp -3.226998182 OK ( 1.90 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 1.19 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 1.18 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 1.17 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 1.21 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 1.23 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.41 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.38 sec) H2-none.inp -3.359680073 OK ( 1.52 sec) H2_H2O-vdW.inp -18.14900339 OK ( 1.27 sec) H2_H2O-lri.inp 0.000114579068 OK ( 2.69 sec) H2_H2O-kglri.inp -18.31574305 OK ( 2.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kg (88 of 408) done in 43.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.76 sec) c_8_Fe2P.inp - OK ( 0.80 sec) c_8_gSe.inp - OK ( 0.79 sec) c_8_Ni3S2.inp - OK ( 0.75 sec) c_9_LiNbO3.inp - OK ( 0.75 sec) c_9_moissanite.inp - OK ( 0.77 sec) c_9_NiS.inp - OK ( 0.80 sec) c_s24_CrCl3.inp - OK ( 0.78 sec) G_C1.inp - OK ( 0.81 sec) G_C2h.inp - OK ( 0.80 sec) G_C2.inp - OK ( 0.85 sec) G_C2v.inp - OK ( 0.82 sec) G_C3h.inp - OK ( 0.82 sec) G_C3.inp - OK ( 0.85 sec) G_C3v.inp - OK ( 0.81 sec) G_C4h.inp - OK ( 0.85 sec) G_C4.inp - OK ( 0.94 sec) G_C4v.inp - OK ( 0.87 sec) G_C5h.inp - OK ( 0.87 sec) G_C5.inp - OK ( 0.86 sec) G_C5v.inp - OK ( 0.88 sec) G_C6h.inp - OK ( 0.83 sec) G_C6.inp - OK ( 0.80 sec) G_C6v.inp - OK ( 0.82 sec) G_C7h.inp - OK ( 0.85 sec) G_C7.inp - OK ( 0.79 sec) G_C7v.inp - OK ( 0.77 sec) G_C8h.inp - OK ( 0.78 sec) G_C8.inp - OK ( 0.80 sec) G_C8v.inp - OK ( 0.79 sec) G_Ci.inp - OK ( 0.76 sec) G_Cinfv.inp - OK ( 0.77 sec) G_Cs.inp - OK ( 0.76 sec) G_D2d.inp - OK ( 0.78 sec) G_D2h.inp - OK ( 0.76 sec) G_D2.inp - OK ( 0.75 sec) G_D3d.inp - OK ( 0.77 sec) G_D3h.inp - OK ( 0.81 sec) G_D3.inp - OK ( 0.77 sec) G_D4d.inp - OK ( 0.79 sec) G_D4h.inp - OK ( 0.80 sec) G_D4.inp - OK ( 0.78 sec) G_D5d.inp - OK ( 0.79 sec) G_D5h.inp - OK ( 0.76 sec) G_D5.inp - OK ( 0.74 sec) G_D6d.inp - OK ( 0.75 sec) G_D6h.inp - OK ( 0.74 sec) G_D6.inp - OK ( 0.77 sec) G_D7d.inp - OK ( 0.72 sec) G_D7h.inp - OK ( 0.75 sec) G_D7.inp - OK ( 0.77 sec) G_D8d.inp - OK ( 0.77 sec) G_D8h.inp - OK ( 0.75 sec) G_D8.inp - OK ( 0.75 sec) G_Dinfh.inp - OK ( 0.75 sec) G_Ih.inp - OK ( 0.76 sec) G_I.inp - OK ( 0.78 sec) G_Kh.inp - OK ( 0.73 sec) G_Oh.inp - OK ( 0.73 sec) G_O.inp - OK ( 0.75 sec) G_S4.inp - OK ( 0.74 sec) G_S6.inp - OK ( 0.79 sec) G_S8.inp - OK ( 0.75 sec) G_Td.inp - OK ( 0.74 sec) G_Th.inp - OK ( 0.72 sec) G_T.inp - OK ( 0.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-5 (89 of 408) done in 51.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.53 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.68 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.68 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.36 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 1.31 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.38 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.28 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.31 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.26 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 1.53 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417 OK ( 1.52 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790139 OK ( 1.19 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 5.92 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 5.35 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 7.05 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 6.36 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 3.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-diag (90 of 408) done in 45.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 4.32 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 7.13 sec) LiH_gpw_none.inp -5.383857047 OK ( 7.12 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 5.47 sec) diamond_admmp.inp -8.24488391 OK ( 4.52 sec) diamond_admms.inp -79.73800488 OK ( 5.36 sec) diamond_admmq.inp -50181.3878 OK ( 4.86 sec) H_debug.inp - OK ( 9.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri-admm-2 (91 of 408) done in 48.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.51 sec) H2O-rks-otcg.inp 0.00810424619 OK ( 1.89 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.53 sec) H2O-uks-otcg.inp 0.007082567452 OK ( 2.42 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.41 sec) H2O-rks-otcg-mulliken.inp 0.04016161492 OK ( 3.98 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.64 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 6.26 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 1.22 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.95 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.23 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 1.51 sec) H2O-rks-u_ramping.inp 0.04016322998 OK ( 3.30 sec) H2O-uks-u_ramping.inp 0.04016727344 OK ( 5.14 sec) H2O-rks-u_ramping_reset.inp 0.04016218152 OK ( 4.25 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 6.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-plus_u (92 of 408) done in 45.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST test_01.inp - OK ( 2.61 sec) test_02.inp - OK ( 1.21 sec) test_pw.inp - OK ( 0.87 sec) test_pw_02.inp - OK ( 0.77 sec) test_pw_03.inp - OK ( 0.75 sec) test_pw_04.inp - OK ( 4.90 sec) test_pw_05.inp - OK ( 0.75 sec) test_cp_fm_gemm_01.inp - OK ( 0.82 sec) test_cp_fm_gemm_02.inp - OK ( 0.84 sec) eig.inp - OK ( 0.79 sec) dbcsr_mm_blas.inp - OK ( 0.73 sec) dbcsr_multistack.inp - OK ( 0.81 sec) dbcsr_types.inp - OK ( 0.77 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.86 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.86 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.85 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.84 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.78 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.73 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.75 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.77 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.77 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.75 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.77 sec) dbcsr_io_1.inp - RUNTIME FAIL ( 0.57 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.73 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.86 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.87 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.82 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.88 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.80 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.78 sec) dbm_order_N.inp 1910924.895 OK ( 1.27 sec) test_eri_mme_accuracy.inp - OK ( 1.37 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.38 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.38 sec) test_eri_mme_performance.inp - OK ( 1.54 sec) test_minimax.inp - OK ( 1.02 sec) test_shg_integrals_01.inp - OK ( 1.42 sec) test_shg_integrals_02.inp - OK ( 0.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST (93 of 408) done in 43.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 3.07 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 2.47 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 1.55 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.57 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.93 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.12 sec) H2O-ls-emd-scf-restart.inp - RUNTIME FAIL ( 1.49 sec) H2O-ls-emd-mcweeny.inp - RUNTIME FAIL ( 2.78 sec) H2O-ls-emd-mcweeny-rt-restart.inp - RUNTIME FAIL ( 1.47 sec) emd-KG.inp -18.11820187 OK ( 1.74 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.76 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.56 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 4.76 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 19.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ls-rtp (94 of 408) done in 46.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 3.53 sec) h2o_f02.inp -17.10271326 OK ( 4.66 sec) h2o_f03.inp -17.00411158 OK ( 4.60 sec) h2o_f04.inp -17.04707452 OK ( 4.13 sec) h2o_f05.inp -17.24250916 OK ( 4.46 sec) h2o_f06.inp -17.24250916 OK ( 4.50 sec) h2o_f07.inp -17.23463664 OK ( 5.76 sec) h2o_f08a.inp -17.23033099 OK ( 5.04 sec) h2o_f08b.inp -17.23207214 OK ( 5.68 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 2.21 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 6.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force (95 of 408) done in 51.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.50 sec) H2O-print.inp -17.13993294 OK ( 2.15 sec) H2O-OT-1.inp -17.13993289 OK ( 1.39 sec) H2O-OT-2.inp -17.13993271 OK ( 1.31 sec) H2O-OT-3.inp -17.14010566 OK ( 2.02 sec) H2O-OT-4.inp -17.13983665 OK ( 1.10 sec) H2O-OT-5.inp -17.1402812 OK ( 0.90 sec) H2-1.inp -0.956353661 OK ( 1.47 sec) H2-2.inp -0.9315904261 OK ( 1.25 sec) H2-3.inp -0.9576445989 OK ( 1.48 sec) Ar-14.inp -20.95260104 OK ( 0.84 sec) Ar-15.inp -20.94915329 OK ( 0.95 sec) Ar-16.inp -20.95260104 OK ( 0.86 sec) Ar-17.inp -20.9491533 OK ( 1.37 sec) Ar-18.inp -20.95260104 OK ( 0.88 sec) Ar-19.inp -20.9491533 OK ( 0.95 sec) Ar-20.inp -20.95260104 OK ( 0.92 sec) Ar-21.inp -20.9491533 OK ( 1.04 sec) H2O-7.inp -16.61131961 OK ( 0.97 sec) H2O-8.inp -16.81101121 OK ( 2.87 sec) H2O-9.inp -16.81101158 OK ( 1.94 sec) H2O-10.inp -16.81101158 OK ( 0.95 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.92 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.56 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.86 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.77 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.27 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 1.23 sec) H2O-bs_input.inp -17.13993294 OK ( 1.22 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.93 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.91 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.62 sec) H2O-magnetic.inp - OK ( 1.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-1 (96 of 408) done in 46.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.97 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.98 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.92 sec) H2_curvy-1.inp -27.80868729 OK ( 1.31 sec) H2_curvy-2.inp -27.80868729 OK ( 2.04 sec) H2_curvy-3.inp -27.80868729 OK ( 1.38 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 1.52 sec) H2O-ewindow-01.inp -17.17845907 OK ( 2.08 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.93 sec) H2O-dipole.inp 0.4862112 OK ( 2.15 sec) H2O-restart-write.inp -51.49612315 OK ( 1.98 sec) H2O-restart-read.inp -51.49612342 OK ( 1.33 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.60 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.24 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.92 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.94 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 1.00 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 1.24 sec) C_TRS4.inp -5.308696271 OK ( 2.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-3 (97 of 408) done in 30.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.24 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.05 sec) nh3-meta-ref.inp - OK ( 0.88 sec) nh3-meta-ref2.inp - OK ( 0.80 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.02 sec) ethene_colv0.inp 0.006463893108 OK ( 1.07 sec) ethene_colv1.inp 0.006465626681 OK ( 1.05 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 1.04 sec) ethene_colv2.inp 0.01767438685 OK ( 1.04 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 1.12 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 1.26 sec) H2O-restraint.inp 0.00160734238 OK ( 0.85 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.88 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.87 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.86 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.90 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.85 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.89 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.89 sec) loop.inp -1.109752142 OK ( 0.95 sec) pentadiene.inp 0.03471293069 OK ( 0.90 sec) cyhex.inp 0.03344674451 OK ( 0.89 sec) cycbut.inp 0.1466999556 OK ( 0.91 sec) H2O-1.inp -0.0001707547128 OK ( 0.84 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.86 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.80 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.79 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.80 sec) h2o2_amber.inp 0.03791021745 OK ( 0.83 sec) gly_amber.inp -0.007347946905 OK ( 0.82 sec) mol_amber.inp -0.00785339124 OK ( 0.83 sec) acn_respa.inp -0.1612282397 OK ( 1.28 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.82 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.95 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.83 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.83 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.82 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 1.01 sec) ethene_colv1_growth_lim.inp 0.008771620652 OK ( 1.01 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.81 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.82 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.02 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.05 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.08 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.99 sec) H2O-meta-combine.inp 0.001031178118 OK ( 0.83 sec) lewis.inp -25.42349944 OK ( 0.88 sec) test_combine.inp 0.0009719808228 OK ( 1.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-4 (98 of 408) done in 44.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.77 sec) c_10_Al3Ni2.inp - OK ( 0.76 sec) c_10_aSm.inp - OK ( 0.74 sec) c_10_BaPtSb.inp - OK ( 0.75 sec) c_10_bB.inp - OK ( 0.99 sec) c_10_Bi2Te3.inp - OK ( 0.77 sec) c_10_bO2.inp - OK ( 0.76 sec) c_10_CaC6.inp - OK ( 0.77 sec) c_10_caswellsiverite.inp - OK ( 0.78 sec) c_10_Fe7W6.inp - OK ( 0.75 sec) c_10_H3Ho.inp - OK ( 0.83 sec) c_10_hgraphite.inp - OK ( 0.83 sec) c_10_LiNbO3.inp - OK ( 0.82 sec) c_10_Mo2B5.inp - OK ( 0.80 sec) c_10_omega.inp - OK ( 0.77 sec) c_10_WC.inp - OK ( 0.80 sec) c_12_Al2CdS4.inp - OK ( 0.81 sec) c_12_BPO4.inp - OK ( 0.85 sec) c_13_MoNi4.inp - OK ( 0.84 sec) c_13_PdS.inp - OK ( 0.78 sec) c_13_Te4Ti5.inp - OK ( 0.85 sec) c_14_cristaobalite.inp - OK ( 0.79 sec) c_14_keatite.inp - OK ( 0.82 sec) c_14_ST12.inp - OK ( 0.80 sec) c_15_BaS3.inp - OK ( 0.84 sec) c_15_chalcopyrite.inp - OK ( 0.79 sec) c_15_PZT.inp - OK ( 0.78 sec) c_15_stannite.inp - OK ( 0.78 sec) c_17_Al2Cu.inp - OK ( 0.79 sec) c_17_Al3Ti.inp - OK ( 0.78 sec) c_17_Al3Zr.inp - OK ( 0.80 sec) c_17_Al4Ba.inp - OK ( 0.80 sec) c_17_anatase.inp - OK ( 0.79 sec) c_17_aPa.inp - OK ( 0.77 sec) c_17_AsCuSiZr.inp - OK ( 0.77 sec) c_17_AuCu.inp - OK ( 0.79 sec) c_17_B50.inp - OK ( 0.80 sec) c_17_bBeO.inp - OK ( 0.76 sec) c_17_BCT5Si.inp - OK ( 0.75 sec) c_17_bNp.inp - OK ( 0.75 sec) c_17_bSn.inp - OK ( 0.71 sec) c_17_bU.inp - OK ( 0.72 sec) c_17_Cu2Sb.inp - OK ( 0.73 sec) c_17_CuTi3.inp - OK ( 0.78 sec) c_17_Ga2Hf.inp - OK ( 0.75 sec) c_17_gCuTi.inp - OK ( 0.72 sec) c_17_HoCoGa5.inp - OK ( 0.74 sec) c_17_In2S3.inp - OK ( 0.74 sec) c_17_In.inp - OK ( 0.73 sec) c_17_Ir3Si.inp - OK ( 0.77 sec) c_17_Mn12Th.inp - OK ( 0.75 sec) c_17_Mn3O4.inp - OK ( 0.74 sec) c_17_MoB.inp - OK ( 0.74 sec) c_17_MoSi2.inp - OK ( 0.73 sec) c_17_N2.inp - OK ( 0.70 sec) c_17_NbNi8.inp - OK ( 0.76 sec) c_17_NbP.inp - OK ( 0.75 sec) c_17_PbO.inp - OK ( 0.75 sec) c_17_PPr4.inp - OK ( 0.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sym-1 (99 of 408) done in 45.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 1.24 sec) mol.inp -71.38319575 OK ( 5.86 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.86 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.86 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.79 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.80 sec) water_3_fdbg.inp -348.9415046 OK ( 1.74 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.65 sec) water_3_full.inp -12.81907199 OK ( 1.26 sec) water_3_full_num.inp -12.81907197 OK ( 1.31 sec) water_3_NOwalls.inp -12.79070273 OK ( 3.20 sec) water_3_walls.inp -12.77641355 OK ( 3.39 sec) water_3_walls_q.inp -12.78669775 OK ( 3.13 sec) zwitt.inp -33.63388758 OK ( 3.12 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.29 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 3.17 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 2.99 sec) mol_sph_cut.inp -70.70969683 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/SE/regtest (100 of 408) done in 41.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 2.10 sec) ch4-gapw-2.inp 333.015 OK ( 1.33 sec) ch4-gapw-3.inp 333.051 OK ( 1.95 sec) ch4-gapw-4.inp 333.493 OK ( 1.82 sec) ch4-gapw-5.inp 290.901 OK ( 1.41 sec) no-gapw-1.inp 1634.49 OK ( 3.46 sec) no-gapw-2.inp 13170.6 OK ( 1.62 sec) no-gapw-3.inp 13191.1 OK ( 2.07 sec) no-gapw-4.inp 333.549 OK ( 3.26 sec) no-gapw-5.inp 16350.1 OK ( 1.49 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.90 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.88 sec) no-gapw-1-distributed.inp 1586.56 OK ( 3.58 sec) no-gapw-1-replicated.inp 1586.56 OK ( 3.66 sec) w2_qmmm-1.inp 229.358 OK ( 1.92 sec) w2_qmmm-2.inp 230.058 OK ( 1.70 sec) w2_qmmm-3.inp 230.14 OK ( 1.34 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 1.12 sec) no-gapw-gpw-1.inp 1618.59 OK ( 1.31 sec) h2-gapw-1.inp 23.6339 OK ( 1.00 sec) ch3m-gapw-1.inp 424.976 OK ( 1.47 sec) ch3p-gapw-1.inp 692.084 OK ( 1.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-6 (101 of 408) done in 42.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 3.48 sec) H2O_md_periodic.inp -17.15231032 OK ( 6.68 sec) H2O_dh_admm.inp -17.3969899 OK ( 4.66 sec) H2O_dh_meta.inp -17.17027964 OK ( 4.37 sec) H2O_dh_stress.inp 247150.9762 OK ( 5.07 sec) CH3_md_admm.inp -7.3584429 OK ( 5.68 sec) CH3_md_periodic.inp -6.82636454 OK ( 6.18 sec) H2O_added_mos.inp - OK ( 5.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-cubic-scaling-2 (102 of 408) done in 41.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 1.05 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.69 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.38 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.21 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.29 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.66 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.37 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.75 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.90 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.94 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.86 sec) multipole_ch_dip.dbg_st.inp 1.3965e-08 OK ( 1.40 sec) multipole_ch_dip_qu.dbg_st.inp 3.6258e-08 OK ( 1.11 sec) multipole_ch_qu.dbg_st.inp 5.1372e-08 OK ( 1.15 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.82 sec) multipole_dip_qu.dbg_st.inp 3.2585e-08 OK ( 1.13 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 1.39 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 1.54 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.27 sec) water_charge_array.inp -0.0003964367484 OK ( 1.32 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 1.12 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 1.13 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.37 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.62 sec) argon_atprop.inp -0.2112299639 OK ( 1.20 sec) water_atprop_spme.inp 0.003747604587 OK ( 1.51 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.88 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-4 (103 of 408) done in 39.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 1.45 sec) ch2o_geo.inp -7.846529425 OK ( 0.90 sec) ch2o_lsd.inp -7.196501824 OK ( 2.17 sec) ch2o_smear.inp -7.196501824 OK ( 1.90 sec) tmol.inp -41.90845661 OK ( 0.98 sec) h2.inp -1.034582236 OK ( 2.05 sec) h2_kab.inp -0.9981670761 OK ( 2.02 sec) h2o-md.inp -185.1438571 OK ( 4.13 sec) h2o_str.inp -5.765246732 OK ( 2.23 sec) h2o_strsym.inp - OK ( 1.95 sec) h2o-atprop.inp -185.162622 OK ( 3.37 sec) h2o-atprop0.inp -187.4549931 OK ( 1.16 sec) si_geo.inp -14.51194887 OK ( 1.36 sec) si_kp.inp -14.73191526 OK ( 7.90 sec) h2o_dimer.inp -11.54506384 OK ( 1.69 sec) ghost.inp -1.034582219 OK ( 1.04 sec) tcif.inp -27.71649843 OK ( 1.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-1 (104 of 408) done in 37.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp 0.490948 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-static (105 of 408) done in 1.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.4044 OK ( 5.67 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.1174 OK ( 6.61 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.1041 OK ( 5.63 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.6799 OK ( 4.60 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.7555 OK ( 4.87 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7767 OK ( 5.80 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 13.9024 OK ( 4.94 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.5399 OK ( 4.94 sec) G0W0_IH_SOC.inp 17.2425 OK ( 2.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw-kpoints (106 of 408) done in 45.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-rse-1 h2o_01.inp 0.874827 OK ( 2.91 sec) h2o_02.inp 26.4366 OK ( 1.64 sec) h2o_03.inp 0.489483 OK ( 1.73 sec) h2o_04.inp 27.1818 OK ( 3.94 sec) h2o_05.inp 0.656555 OK ( 2.36 sec) h2o_06.inp 27.1838 OK ( 3.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-rse-1 (107 of 408) done in 16.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 2.02 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 1.87 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 3.85 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 1.72 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 1.40 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 3.54 sec) diamond_br89_libxc.inp -11.06581271 OK ( 2.60 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 2.41 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949406 OK ( 2.61 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942416 OK ( 2.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-libxc (108 of 408) done in 24.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 4.50 sec) H2O_grad_gpw.inp -16.99004922 OK ( 4.66 sec) H2O_grad_gpw_chol_off.inp -16.98058417 OK ( 4.44 sec) H2O_grad_gpw_single_group.inp -16.99004922 OK ( 4.72 sec) HF_dipole.inp -24.66045466 OK ( 3.14 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 3.27 sec) H2_MP2_debug.inp -1.146241032 OK ( 8.35 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 4.47 sec) H2O_grad_blksize.inp -16.99004922 OK ( 4.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-grad-1 (109 of 408) done in 42.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.085 OK ( 3.42 sec) O2-UKS-NMR-2.inp 681.551 OK ( 3.72 sec) O2-UKS-NMR-3.inp 681.339 OK ( 3.43 sec) O2-UKS-NMR-4.inp 714.209 OK ( 1.74 sec) O2-UKS-NMR-5.inp 681.487 OK ( 3.77 sec) O2-UKS-NMR-6.inp 681.487 OK ( 4.02 sec) O2-UKS-NMR-7.inp 681.278 OK ( 3.79 sec) O2-UKS-NMR-8.inp 681.472 OK ( 3.98 sec) O2-UKS-NMR-9.inp 681.335 OK ( 3.44 sec) O2-UKS-NMR-10.inp 681.246 OK ( 3.80 sec) O2-UKS-NMR-11.inp 681.487 OK ( 3.72 sec) O2-UKS-NMR-12.inp 683.87 OK ( 3.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-uks-1 (110 of 408) done in 42.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.95 sec) h2o_polar.inp 16.63476914 OK ( 4.80 sec) h2o_pdip.inp 0.9610185618 OK ( 4.24 sec) h2o_periodic.inp 13.97414407 OK ( 4.87 sec) h2o_gga.inp 16.51424715 OK ( 7.39 sec) h2o_gapw.inp 17.06084534 OK ( 4.63 sec) h2o_gapw_xc.inp 17.06560589 OK ( 5.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-1 (111 of 408) done in 36.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 2.47 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 2.48 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.344 OK ( 2.48 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 3.99 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.678 OK ( 3.99 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.177 OK ( 3.02 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.177 OK ( 2.22 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.306 OK ( 2.22 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.134 OK ( 2.22 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 2.43 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.315 OK ( 8.63 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.78 OK ( 8.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-scalable-gw (112 of 408) done in 44.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 1.89 sec) H2O-trunc-auto.inp -75.99943505 OK ( 1.90 sec) H2O-coul-0.inp -76.02314791 OK ( 1.66 sec) H2O-trunc-auto-md.inp -75.23859767 OK ( 3.06 sec) CH3-trunc-auto.inp -39.13005531 OK ( 2.35 sec) CH3-trunc-1.inp -39.3611631 OK ( 2.45 sec) CH3-trunc-auto-md.inp -38.72643018 OK ( 4.58 sec) CH3-coul-0.inp -39.3991023 OK ( 2.29 sec) h2o-respa.inp -76.02310919 OK ( 7.67 sec) h2o-respa_restart.inp -76.02267217 OK ( 5.62 sec) H2O-id-auto.inp -88.00800459 OK ( 1.66 sec) graphene_periodic_XY.inp -77.25992466 OK ( 1.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-periodic (113 of 408) done in 36.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 2.48 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 5.28 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 2.92 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 3.09 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 0.95 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 2.04 sec) CH2O_stda-dip.inp 0.0779158 OK ( 2.09 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 1.70 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 2.88 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 1.68 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 3.22 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 2.21 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 2.27 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 1.92 sec) water_xTB.inp 0.125917 OK ( 4.94 sec) water_xTBi_NTO.inp 0.125917 OK ( 4.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-stda (114 of 408) done in 44.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 1.04 sec) H2O-gapw-all.inp -75.88129901 OK ( 1.03 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 0.89 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 0.97 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 0.88 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 1.32 sec) H2S-gapw.inp -11.26886318 OK ( 1.00 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 1.08 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 1.40 sec) H-gapw-all.inp -0.4930318067 OK ( 0.95 sec) He2-all.inp -5.004295225 OK ( 1.23 sec) He2-all-md.inp -5.0291507 OK ( 2.04 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 1.03 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 1.15 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 0.93 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 1.01 sec) Be_GAPW.inp -14.78558414 OK ( 0.97 sec) Na_atom.inp -154.8056356 OK ( 1.98 sec) h2o_dist.inp -17.10541211 OK ( 1.49 sec) H2S-gapw-gop.inp -11.25667349 OK ( 1.30 sec) H2S-gapw-ot.inp -11.0331865 OK ( 1.04 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 1.41 sec) xrd.inp - OK ( 1.33 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 3.50 sec) HF_voronoi.inp -24.76685071 OK ( 3.70 sec) HF_all_voronoi.inp -99.8189293 OK ( 2.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw (115 of 408) done in 36.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-5 JAC.inp -123.3535437 OK ( 6.30 sec) JAC_us.inp -123.3028415 OK ( 6.26 sec) JAC_gen.inp -125.3316819 OK ( 6.31 sec) arginine.inp 0.1094507244 OK ( 0.87 sec) arginine0.inp 0.1152673853 OK ( 0.91 sec) arginine_crossC.inp 0.1152673853 OK ( 0.91 sec) water_reord.inp 0.001837009433 OK ( 1.14 sec) phenobenz.inp 0.2187388483 OK ( 0.91 sec) liquid.inp -85.77479499 OK ( 1.45 sec) wat125.inp -2.014827862 OK ( 1.02 sec) wat125_Tanneal.inp 125.766658 OK ( 0.97 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 1.00 sec) argon_GENPOT.inp -0.2112299542 OK ( 1.13 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.81 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.83 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.93 sec) H2OFe-5_75.inp -4.640857361 OK ( 1.19 sec) acn-2.inp - OK ( 1.19 sec) H2OFe-5_75-2.inp - OK ( 0.98 sec) I3.inp 13.03987398 OK ( 0.84 sec) water_tip4p.inp -0.01113905294 OK ( 1.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-5 (116 of 408) done in 37.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01628107 OK ( 4.81 sec) diamond_gpw_stress.inp -10.23639573 OK ( 6.99 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 7.10 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 5.36 sec) LiH_gapw_stress.inp -22016.86804 OK ( 4.46 sec) He_debug.inp - OK ( 10.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri-2 (117 of 408) done in 38.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.77 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.76 sec) 1He_PBE0.inp -2.894541926 OK ( 0.79 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.76 sec) 3He_PBE.inp -1.898978065 OK ( 0.76 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.74 sec) 3He_PBE0.inp -1.898189559 OK ( 0.74 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.76 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.74 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.75 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.80 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.76 sec) 1H2_PBE.inp -1.158884432 OK ( 5.03 sec) 3H2_PBE.inp -0.7952706724 OK ( 8.00 sec) 1H2_PBEsol.inp -1.140600615 OK ( 5.29 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 9.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-xc (118 of 408) done in 36.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.91 sec) N3-2.inp -29.65939373 OK ( 1.62 sec) N3-3.inp -29.49122674 OK ( 1.70 sec) N3-4.inp -29.2153556 OK ( 1.81 sec) N3-5.inp -29.50709985 OK ( 2.76 sec) N3-6.inp -29.4719005 OK ( 1.82 sec) N3-7.inp -29.3532816 OK ( 2.03 sec) N3-8.inp -27.52917559 OK ( 1.60 sec) N3-9.inp -29.51855145 OK ( 1.32 sec) N3-10.inp -29.76885497 OK ( 1.18 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.96 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 1.10 sec) H-1.inp -0.4874805213 OK ( 0.93 sec) H-2.inp -0.4874758872 OK ( 0.90 sec) H2O-1.inp -15.4223921 OK ( 1.00 sec) H2O.inp -17.16150636 OK ( 1.36 sec) H2O-dist-1.inp -34.28553811 OK ( 0.99 sec) H2O-dist-2.inp -34.28553811 OK ( 1.01 sec) H2O-dist-3.inp -34.28553811 OK ( 1.00 sec) H2O-dist-4.inp -34.28553811 OK ( 0.97 sec) H2O-dist-8.inp -33.4701239 OK ( 0.85 sec) H2_trip.inp -0.7174062327 OK ( 1.22 sec) C-sic-1.inp -5.301453041 OK ( 1.81 sec) C-sic-2.inp -5.327605754 OK ( 1.45 sec) C_ot.inp -5.337464545 OK ( 0.96 sec) C_fermi.inp -5.341092846 OK ( 0.92 sec) Al_fermi.inp -8.172968387 OK ( 1.37 sec) H2O-plan-2.inp - OK ( 1.48 sec) H2O-plan-3.inp - OK ( 3.42 sec) H2O-broy.inp -15.92280593 OK ( 1.08 sec) H2O-dist-17.inp -33.4701239 OK ( 0.98 sec) CH4-1.inp -7.945068706 OK ( 4.14 sec) CH4-2.inp -7.945068706 OK ( 3.27 sec) CH4-3.inp -7.945068706 OK ( 2.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-2 (119 of 408) done in 52.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.77 sec) O2.inp -23.35034419 OK ( 2.12 sec) H2O-3.inp -23.37414918 OK ( 5.85 sec) N3-rp_colvar.inp -270.2156344 OK ( 5.09 sec) Periclase.inp -44.9984819 OK ( 2.51 sec) Periclase_2.inp -42.82308221 OK ( 5.41 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.72 sec) LM-KSDO.inp -5270.281693 OK ( 3.25 sec) LM-KSDO-D.inp -5270.377102 OK ( 4.33 sec) SiO2.inp -2190.754856 OK ( 4.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-2 (120 of 408) done in 36.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 2.08 sec) almo-no-deloc.inp -137.5573048 OK ( 1.90 sec) s-almo-no-deloc.inp -376.1008303 OK ( 2.18 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 2.21 sec) FH-chain.inp -98.10832 OK ( 2.41 sec) ion-pair.inp -115.0062797 OK ( 15.44 sec) LiF.inp -127.5393195 OK ( 3.40 sec) zero-electron-frag.inp -98.72860526 OK ( 3.66 sec) matrix-iterate.inp -127.3791245 OK ( 3.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-2 (121 of 408) done in 37.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 2.53 sec) argon06.inp -85.18920857 OK ( 1.73 sec) argon07.inp -85.02497818 OK ( 2.60 sec) argon08.inp -85.02306261 OK ( 2.50 sec) argon09.inp -85.02787776 OK ( 2.09 sec) argon10.inp -85.0278647 OK ( 2.16 sec) argon11.inp -84.67837137 OK ( 2.89 sec) argon12.inp -84.67843112 OK ( 3.28 sec) argon13.inp -84.81673426 OK ( 2.41 sec) argon14.inp -84.69943318 OK ( 1.59 sec) argon-beef.inp -42.46387625 OK ( 3.82 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.95 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.53 sec) dftd3bj_t3.inp -0.001124240038 OK ( 2.83 sec) dftd3bj_t4.inp -84.29833903 OK ( 2.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-3 (122 of 408) done in 35.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 5.10 sec) helium-pbe-4A.inp -5.080595414 OK ( 5.43 sec) helium-pbe-5A.inp -5.082976678 OK ( 5.54 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 5.91 sec) furane-pbe-4A.inp -80.83277823 OK ( 14.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pod (123 of 408) done in 36.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.86 sec) H2OandI-dangchang.inp -2.649722647 OK ( 4.61 sec) deca_cg.inp -0.7108721183 OK ( 0.97 sec) deca_sc.inp -0.2527794713 OK ( 0.97 sec) ethanol_cg.inp -0.09237742877 OK ( 0.84 sec) ethanol_sc.inp -0.09237742877 OK ( 0.90 sec) nacl_cg.inp -160.3038542 OK ( 1.33 sec) nacl_sc.inp -160.3038542 OK ( 1.59 sec) quartz_cg.inp 11.09106256 OK ( 8.62 sec) quartz_sc.inp 11.09106257 OK ( 8.32 sec) flibe.inp -1.175120404 OK ( 0.84 sec) fli_small1.inp 1.310083444 OK ( 0.76 sec) fli_small2.inp -0.280532103 OK ( 0.83 sec) fli_small3.inp -0.2042610216 OK ( 0.80 sec) KCl.inp -24.17934865 OK ( 1.72 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.77 sec) H2O-dimer-ref.inp - OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-pol (124 of 408) done in 35.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp 0.54888 OK ( 2.13 sec) H2O_GAPW_2.inp 0.590943 OK ( 3.31 sec) H2O_GAPW_3.inp 0.609312 OK ( 3.09 sec) H2O_GAPW_4.inp 0.619451 OK ( 4.09 sec) H2O_GAPW_5.inp 0.548873 OK ( 3.97 sec) H2O_GAPW_6.inp 0.609352 OK ( 2.92 sec) H2O_GAPW_XC_1.inp 0.619451 OK ( 4.57 sec) H2O_GAPW_XC_2.inp 0.812642 OK ( 5.40 sec) H2O_GAPW_XC_3.inp 0.845166 OK ( 4.44 sec) H2O_GAPW_XC_4.inp 0.845146 OK ( 3.97 sec) H2O_GAPW_1_triplet.inp 0.509622 OK ( 2.19 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 2.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-gapw (125 of 408) done in 43.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 1.47 sec) si8_kerker.inp -31.15224295 OK ( 1.50 sec) si8_pulay.inp -31.16058546 OK ( 1.39 sec) si8_broy.inp -31.14863008 OK ( 1.38 sec) si8_pulay_md.inp -31.16216175 OK ( 3.19 sec) si8_pulay_skip.inp -31.16145405 OK ( 1.87 sec) si8_pulay_reduce.inp -31.16058546 OK ( 1.46 sec) si8_pulay_restore.inp -31.16058546 OK ( 1.45 sec) si8_pulay_inverse.inp -31.16058546 OK ( 1.46 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 1.38 sec) si8_pulay_off.inp -31.16058546 OK ( 1.41 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 1.46 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 1.45 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.64 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 1.67 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 1.90 sec) si7c_broy_gapw.inp -32.75458171 OK ( 2.02 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 2.25 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 1.08 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 2.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-5 (126 of 408) done in 33.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.90 sec) He_1.inp -1.399307797 OK ( 0.76 sec) He_2.inp -1.336212351 OK ( 0.77 sec) He_3.inp -1.416270865 OK ( 0.79 sec) He_5.inp -1.408879881 OK ( 0.76 sec) F_1.inp -24.17195477 OK ( 0.80 sec) F_2.inp -24.17195477 OK ( 0.83 sec) F_3.inp -24.17195477 OK ( 0.85 sec) F_4.inp -23.51779082 OK ( 0.85 sec) F_5.inp -23.43762368 OK ( 0.77 sec) U.inp -25598.25332 OK ( 2.29 sec) Ru.inp -15.95180662 OK ( 1.61 sec) Ru_basis.inp -15.95180662 OK ( 0.78 sec) Ru_conf.inp -15.98977747 OK ( 2.09 sec) atom_1.inp -0.4625068826 OK ( 0.78 sec) atom_2.inp -0.3568591391 OK ( 0.79 sec) atom_3.inp -0.4625068826 OK ( 0.82 sec) atom_4.inp -0.1465317301 OK ( 0.77 sec) atom_5.inp -0.4625068826 OK ( 0.77 sec) atom_c1.inp -0.460470116 OK ( 0.79 sec) atom_c2.inp -0.3486336494 OK ( 0.75 sec) atom_c3.inp -0.460470116 OK ( 0.78 sec) atom_c4.inp -0.03818239205 OK ( 0.80 sec) atom_c5.inp -0.460470116 OK ( 0.76 sec) slater_0.inp -2.847630187 OK ( 0.73 sec) slater_1.inp -526.292494 OK ( 0.72 sec) slater_2.inp -24.24303605 OK ( 0.83 sec) slater_3.inp -2.838751324 OK ( 0.73 sec) slater_4.inp 8.063992741 OK ( 0.75 sec) slater_5.inp 109583.1142 OK ( 0.73 sec) slater_6.inp 3762956.064 OK ( 0.76 sec) slater_7.inp -2.86165513 OK ( 1.02 sec) slater_8.inp -0.1875976021 OK ( 0.74 sec) slater_9.inp -525.7615444 OK ( 0.78 sec) slater_10.inp -2.84105821 OK ( 0.74 sec) Hg.inp -19601.62477 OK ( 1.74 sec) C.inp -37.7998718 OK ( 0.85 sec) C_ADMM.inp -37.7587218 OK ( 0.86 sec) C_tpss.inp -37.80143887 OK ( 0.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-2 (127 of 408) done in 35.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.96 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.91 sec) w512_pint_nose.inp 9.578071153 OK ( 1.74 sec) w512_pint_gle.inp -3.5646497 OK ( 1.78 sec) w512_pint_pile.inp 3.107998057 OK ( 2.28 sec) w512_pint_piglet.inp 218.9911465 OK ( 4.23 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.57 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 2.84 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 3.41 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.94 sec) he32_density.inp -2.141557593e-05 OK ( 2.32 sec) he32_only_worm.inp 0.0003284803258 OK ( 1.03 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.94 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 1.03 sec) water-in-helium-striding.inp 0.09214963489 OK ( 1.05 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 2.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Pimd/regtest-2 (128 of 408) done in 30.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 3.38 sec) O2_dyn_mme.inp 0.505855755 OK ( 5.59 sec) CH_dyn_screen.inp -5.700357833 OK ( 4.81 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 4.62 sec) MOM_MP2_geoopt.inp -13.96941491 OK ( 4.04 sec) H2O_MD_mme.inp -17.05680758 OK ( 6.04 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 4.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-grad-2 (129 of 408) done in 32.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344485 OK ( 3.45 sec) H2O-hfx-identity.inp -76.00818469 OK ( 2.64 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 5.42 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 5.35 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 1.36 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 1.61 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 3.17 sec) CH3-ADMM.inp -7.400248402 OK ( 4.89 sec) CH3-hfx-converged.inp -7.213172101 OK ( 9.18 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 14.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-ri (130 of 408) done in 51.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 29.00 sec) tyrosine_NVT.inp -481.7160599 OK ( 7.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/SE/regtest-force-mixing (131 of 408) done in 36.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 5.59 sec) h2o_f19.inp -16.67209151 OK ( 5.54 sec) h2o_f20.inp -16.67215318 OK ( 5.67 sec) h2o_f21.inp -17.01262005 OK ( 2.94 sec) h2o_f22.inp -17.13162782 OK ( 6.96 sec) h2o_f23.inp -17.19069235 OK ( 6.74 sec) h2o_f24.inp -17.19751729 OK ( 9.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force-3 (132 of 408) done in 42.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 1.02 sec) CO_xastpxfh.inp -92.34078808 OK ( 1.53 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 1.74 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 2.16 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 2.23 sec) H2O_gpw.inp -17.10774258 OK ( 2.44 sec) Ne-BP.inp -128.0434604 OK ( 1.42 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 2.39 sec) H2O_Onopaw.inp -17.10774258 OK ( 2.56 sec) H2O_allnopaw.inp -16.14000417 OK ( 4.54 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 1.14 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.81 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.87 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 1.87 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 2.45 sec) Fe.inp -1169.322616 OK ( 1.24 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 2.03 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 2.06 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 2.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-4 (133 of 408) done in 39.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634215 OK ( 6.33 sec) CH3-PBE0.inp -7.400420565 OK ( 5.38 sec) CH3-PBE0_TC.inp -7.382765001 OK ( 6.10 sec) CH4-HSE06.inp -8.078144622 OK ( 4.62 sec) CH4-HSE06_2.inp -8.078144622 OK ( 5.46 sec) CH4-HSE06_TC_2.inp -8.078144622 OK ( 7.56 sec) CH4-rsLDA.inp -8.481375108 OK ( 6.02 sec) CH4-PBE0.inp -8.079211085 OK ( 4.63 sec) CH4-PBE0_TC.inp -8.065569581 OK ( 7.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-wfn-fitting (134 of 408) done in 53.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 3.00 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 3.04 sec) RI_RPA_CH3.inp -7.415612316 OK ( 4.30 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 3.56 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.62 sec) RI_RPA_H2O_minimax.inp -17.14569112 OK ( 3.59 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 4.04 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 5.62 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.70 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 3.54 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 3.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa (135 of 408) done in 39.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 13.49 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 14.15 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 8.02 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 10.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-2-1 (136 of 408) done in 46.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-5 2H2O_equivar_ML.inp -34.47074014 OK ( 5.29 sec) 2H2O_equivar_ML_checkforces.inp - OK ( 9.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-5 (137 of 408) done in 14.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 2.61 sec) N2_t02.inp -19.83386918 OK ( 4.27 sec) N2_t03.inp -19.8444975 OK ( 3.80 sec) N2_t04.inp -19.82880679 OK ( 6.60 sec) N2_t05.inp -19.83505269 OK ( 6.95 sec) N2_t06.inp -19.82621027 OK ( 6.89 sec) N2_t07.inp -19.82950951 OK ( 5.78 sec) N2_t08.inp -19.82952305 OK ( 5.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdft-hfx (138 of 408) done in 42.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 5.17 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 5.39 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 4.57 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 1.25 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.86 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 1.25 sec) H2_GP_pot_checkforces.inp - OK ( 2.97 sec) H2_GP_overlap_checkforces.inp - OK ( 5.59 sec) H2_GP_r12_checkforces.inp - OK ( 2.86 sec) H2_LAZY_checkforces.inp - OK ( 2.88 sec) H2_NN_r12_checkforces.inp - OK ( 3.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-4 (139 of 408) done in 37.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 1.85 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.91 sec) dftd3_t6.inp -84.2986351 OK ( 2.69 sec) dftd3_t7.inp -84.2986245 OK ( 2.74 sec) dftd3_t8.inp -0.00115782786 OK ( 3.95 sec) dftd3_t9.inp -0.001157726418 OK ( 1.96 sec) dftd3_t10.inp -0.001172963258 OK ( 2.04 sec) dftd3_t11.inp -84.29864001 OK ( 2.65 sec) dftd3_t12.inp -0.001172963258 OK ( 1.99 sec) dftd3_t13.inp -0.0004503705683 OK ( 1.24 sec) dftd3_t14.inp -0.0002234912301 OK ( 1.18 sec) dftd3_t15.inp -0.0002234912301 OK ( 1.21 sec) dftd3_t16.inp -242.3607727 OK ( 2.00 sec) argon-vdW-DF1.inp -85.04054535 OK ( 1.39 sec) argon-vdW-DF2.inp -85.20254545 OK ( 1.37 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.35 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 1.34 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.83 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.78 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 1.34 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-2 (140 of 408) done in 41.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 1.01 sec) silicon_cluster_2.inp -14.1634971 OK ( 1.08 sec) silicon_cluster_3.inp -14.50340225 OK ( 1.04 sec) silicon_cluster_4.inp -14.55204355 OK ( 1.18 sec) silicon_cluster_5.inp -14.56627672 OK ( 1.01 sec) silicon_cluster_6.inp -14.56368579 OK ( 1.06 sec) al2o3.inp -281.4947998 OK ( 1.46 sec) al2o3-res.inp -281.5185543 OK ( 1.96 sec) nh3_4x6.inp -0.6090690347 OK ( 1.07 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 1.08 sec) nh3_dist.inp -0.6090687766 OK ( 1.06 sec) nh3_dist_npt.inp -0.6125675494 OK ( 1.07 sec) cu_eam_0.inp 0.165412608 OK ( 1.02 sec) cu_eam_1.inp -4.097149918 OK ( 1.05 sec) cu_eam_2.inp -4.096778366 OK ( 1.01 sec) cu_eam_3.inp -0.08911861109 OK ( 1.16 sec) NaCl.inp -75.42718738 OK ( 1.06 sec) NaCl-H2O.inp -8.480018753 OK ( 1.03 sec) water_2_TS.inp -0.000702308 OK ( 2.17 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.77 sec) argon.inp -0.0001787063 OK ( 0.92 sec) 2d_pot.inp -0.3565460964 OK ( 0.92 sec) ace_ala_nme.inp -0.1185300854 OK ( 1.06 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 1.05 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.93 sec) agpt.inp -2.920773279 OK ( 1.19 sec) flibe_nopol.inp 0.01126002809 OK ( 0.94 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.89 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.90 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.91 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-3 (141 of 408) done in 36.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 2.72 sec) c_2.inp -45.68042106 OK ( 5.90 sec) c_3.inp -45.66762356 OK ( 3.30 sec) c_4.inp -45.66762356 OK ( 3.31 sec) c_5.inp -46.02680479 OK ( 2.40 sec) c_6.inp -45.65758014 OK ( 2.21 sec) c_gapw.inp -302.0626071 OK ( 3.79 sec) c_gapwxc.inp -45.66746891 OK ( 3.67 sec) cn_1.inp -49.27303753 OK ( 3.93 sec) c_dos.inp -45.65703654 OK ( 3.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-1 (142 of 408) done in 35.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 2.23 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.91 sec) H2O-NMR-2.inp 60.5387 OK ( 2.30 sec) H2O-NMR-3.inp 60.4205 OK ( 2.12 sec) H2O-NMR-4.inp 75.1661 OK ( 1.78 sec) H2O-NMR-5.inp 60.5387 OK ( 2.26 sec) H2O-NMR-6.inp 60.5387 OK ( 2.26 sec) H2O-NMR-7.inp 60.5916 OK ( 2.13 sec) H2O-NMR-8.inp 60.5387 OK ( 2.23 sec) H2O-NMR-9.inp 60.4205 OK ( 2.04 sec) H2O-NMR-10.inp 60.5916 OK ( 2.03 sec) H2O-NMR-11.inp 60.5387 OK ( 2.22 sec) H2O-NMR-12.inp 60.6583 OK ( 2.20 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 2.24 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 5.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-1 (143 of 408) done in 35.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/MC/regtest MC_QS.inp -51.34794469 OK ( 1.57 sec) MC_QS_restart.inp -51.34909 OK ( 1.66 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 3.00 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.72 sec) GEMC_swap_box1.inp 0.558722 OK ( 3.73 sec) canonical.inp 0.55333815 OK ( 1.00 sec) canonical_bias.inp 0.38566238 OK ( 1.20 sec) virial.inp -723.498 OK ( 1.34 sec) hmc.inp -2.49775342 OK ( 7.65 sec) MC_QS_cluster.inp -123.5071437 OK ( 16.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/MC/regtest (144 of 408) done in 40.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 2.33 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 2.95 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 2.06 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 2.14 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 5.95 sec) evGW_OH_PBE.inp -16.41492052 OK ( 2.76 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 1.86 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 5.11 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.92 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 2.80 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 1.89 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 2.07 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 2.40 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 1.71 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 1.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw (145 of 408) done in 39.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 1.33 sec) h2o-gapw-1.inp 458.213 OK ( 2.06 sec) ch4-gapw-1.inp 332.896 OK ( 2.07 sec) o2-gapw-uks-1.inp 754.643 OK ( 4.37 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.30 sec) c2h2_list-1.inp 287.924 OK ( 2.46 sec) no_list-1.inp 539.191 OK ( 3.79 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 3.07 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 4.18 sec) w2_3-selected-states-1.inp 364.094 OK ( 2.39 sec) w2_3-selected-states-2.inp 1698.09 OK ( 1.54 sec) ch4-gapw-restart-1.inp 332.896 OK ( 2.16 sec) o2-gapw-uks-restart-1.inp 754.643 OK ( 4.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-4 (146 of 408) done in 35.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004975 OK ( 5.98 sec) H2O_grad_sd.inp -16.99004943 OK ( 5.82 sec) H2O_grad_pr.inp -16.99004924 OK ( 6.43 sec) H2O_grad_richardson.inp -16.9900508 OK ( 6.66 sec) H2O_grad_cg_enforce.inp -16.99004975 OK ( 6.32 sec) H2O_grad_cg_recalc.inp -16.99004922 OK ( 5.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-grad-solvers (147 of 408) done in 36.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 1.23 sec) water_3_g3x3.inp -0.0001460912836 OK ( 1.24 sec) water_3_dist.inp -0.000146090953 OK ( 1.24 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.98 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 1.27 sec) ethene.inp 0.003001931812 OK ( 1.01 sec) butane.inp 0.04659131174 OK ( 1.43 sec) deca_ala.inp -1.036150905 OK ( 1.05 sec) deca_ala2.inp -1.036144564 OK ( 1.08 sec) deca_ala2_xyz.inp -1.011389102 OK ( 1.13 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 1.08 sec) deca_ala3.inp -1.036150905 OK ( 0.97 sec) deca_ala_reftraj.inp -1.036150905 OK ( 1.01 sec) deca_ala4.inp -1.041881139 OK ( 1.04 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 1.06 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 1.08 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 1.01 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 1.01 sec) deca_ala5.inp -0.9626461164 OK ( 1.09 sec) h2po4.inp -7.93833783 OK ( 1.39 sec) multi_psf.inp -3.795124601 OK ( 2.18 sec) multi_frag.inp -4.17322869 OK ( 3.47 sec) multi_frag_check.inp -4.17322869 OK ( 1.95 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.89 sec) water_intern.inp 0.003267090217 OK ( 0.87 sec) argon_msst.inp 400.6214697 OK ( 0.91 sec) argon_msst_damped.inp 393.9878894 OK ( 0.93 sec) h2.inp 0.0031286159 OK ( 0.88 sec) h2_parse.inp 0.0031286159 OK ( 0.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-2 (148 of 408) done in 35.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010478 OK ( 3.31 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010476 OK ( 3.43 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119160003 OK ( 2.65 sec) Cubic_RPA_CH3.inp -7.414900977 OK ( 4.55 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010478 OK ( 3.10 sec) RPA_kpoints_H2O.inp -17.38388287 OK ( 2.78 sec) RPA_kpoints_H2O_batched.inp -17.38388287 OK ( 4.68 sec) Cubic_RPA_H2O_admm.inp -17.14706573 OK ( 3.61 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775708 OK ( 3.88 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986495 OK ( 3.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-cubic-scaling (149 of 408) done in 35.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.99 sec) H2O-32_PME.inp -0.6115441813 OK ( 1.15 sec) H2O-32_SPME.inp -0.6115450213 OK ( 1.07 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 1.01 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.96 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.95 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 1.02 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.95 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.98 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.94 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 1.04 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.97 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.95 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 1.00 sec) water_IPBV.inp -7.744266187 OK ( 1.47 sec) water_IPBV_flex.inp -6.428099995 OK ( 1.42 sec) sod.inp 11.94215043 OK ( 1.06 sec) sod2.inp 11.94215043 OK ( 1.02 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.33 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.21 sec) nacl_wat.inp -9.110296224 OK ( 2.02 sec) H2O-ST_debug.inp 1.977947e-06 OK ( 2.33 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 1.00 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 1.05 sec) H2O_cs_intra_debug.inp:M054 1.06319554e-17 OK ( 2.27 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 2.27 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 1.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-2 (150 of 408) done in 33.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 9.11 sec) Ar_mixed_planar.inp -21.07446762 OK ( 5.83 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.93 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 5.27 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 10.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-1-3 (151 of 408) done in 32.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-2 h2o_lri.inp 22.2165719 OK ( 7.32 sec) h2o_pade_fd.inp 16.83333632 OK ( 7.33 sec) h2o_hfx.inp 10.69901972 OK ( 4.18 sec) h2o_hfx_admm.inp 15.32510905 OK ( 6.91 sec) h2o_admm_gapw.inp 10.85719649 OK ( 5.65 sec) h2o_admm_x.inp 10.87904453 OK ( 5.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-2 (152 of 408) done in 36.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 3.20 sec) h2o-2.inp -75.93978939 OK ( 3.13 sec) h2o-3.inp -75.94409356 OK ( 7.77 sec) h2o-4.inp -75.95928404 OK ( 7.74 sec) h2o-5.inp -75.51398967 OK ( 6.59 sec) Hg_rel.inp -19596.66536 OK ( 9.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rel (153 of 408) done in 38.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 2.88 sec) h2_gpw_nostore.inp:M092 4.08481738 OK ( 2.88 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 2.46 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 2.46 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 2.34 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 2.34 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.95 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK ( 2.95 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.49 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 2.49 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.52 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-2 (154 of 408) done in 31.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 4.89 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 3.12 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 4.54 sec) LiH_gpw_none.inp -6.189964615 OK ( 3.25 sec) diamond_admmp.inp -9.597066989 OK ( 5.32 sec) diamond_admmq.inp -10.06148326 OK ( 5.37 sec) diamond_admms.inp -79.26273916 OK ( 5.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri-admm (155 of 408) done in 32.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 2.15 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 2.36 sec) H2O-field.inp - OK ( 4.50 sec) H2O-field-lsd.inp -5.769592333 OK ( 1.27 sec) HF-field.inp -5.701622778 OK ( 1.69 sec) HF-field-gopt.inp -5.65593183 OK ( 2.07 sec) HF-field-debug.inp - OK ( 4.96 sec) HF-dfilter-debug.inp - OK ( 3.36 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.47 sec) HF-dfield.inp -5.660522424 OK ( 1.17 sec) HF-dfield-debug.inp - OK ( 2.71 sec) HF-loc-field.inp -5.652863033 OK ( 0.98 sec) HF-loc-field-gopt.inp -5.657915028 OK ( 1.59 sec) HF-loc-field-debug.inp - OK ( 1.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-2 (156 of 408) done in 32.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.26474359 OK ( 6.56 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 9.14 sec) Ne-hfx-pbc-metric-rho.inp -636.7201344 OK ( 4.46 sec) Ne-hfx-pbc-metric-mo.inp -635.5117521 OK ( 6.85 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 4.37 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 9.36 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 3.10 sec) He_debug.inp - OK ( 2.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-ri-2 (157 of 408) done in 46.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 11.63 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 12.45 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 7.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-2-2 (158 of 408) done in 31.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 3.67 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 3.72 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 3.60 sec) O2-HF-uks.inp 524.866496 OK ( 2.32 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 4.19 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 2.05 sec) Ne-pbc-truncated.inp 919.922795 OK ( 2.53 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 4.40 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 4.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw2x (159 of 408) done in 31.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 5.58 sec) CH3_block_mp2.inp -7.284101371 OK ( 3.40 sec) H2O_block_lr.inp -16.85061087 OK ( 3.33 sec) H2O_block_rpa.inp -17.14569122 OK ( 3.90 sec) H2O_block_mp2_grad.inp -16.99004922 OK ( 6.95 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 5.82 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 4.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-block (160 of 408) done in 33.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.93 sec) CO_xastphh.inp -100.2517107 OK ( 1.12 sec) CO_xastphh_r.inp -90.51322995 OK ( 1.38 sec) CO_xastpfh.inp -79.09997117 OK ( 1.60 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 6.35 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 2.56 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 2.35 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 2.11 sec) c8_broy_gapw_all.inp -303.719427 OK ( 1.24 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 2.23 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 2.32 sec) CO_xastpflex.inp -104.7756481 OK ( 3.54 sec) CO_xastpflex_c0.3l0.7.inp -96.35036585 OK ( 1.26 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-1 (161 of 408) done in 30.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 5.65 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 7.91 sec) almo-md-no-aspc.inp -136.4734843 OK ( 3.39 sec) xalmo-scf-md.inp -136.7055993 OK ( 5.68 sec) almo-md.inp -136.6225825 OK ( 3.60 sec) almo-md-wannier.inp -136.473479 OK ( 2.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-md (162 of 408) done in 29.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 3.65 sec) H2O_md_periodic.inp -17.07281953 OK ( 5.94 sec) H2O_dh_admm.inp -17.37416131 OK ( 5.35 sec) H2O_dh_meta.inp -17.09839088 OK ( 4.71 sec) H2O_dh_stress.inp -106026.783 OK ( 5.10 sec) CH3_md.inp -7.305999531 OK ( 6.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-laplace-mp2-cubic-2 (163 of 408) done in 31.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-nequip water-sp.inp -17.19544091 OK ( 7.40 sec) water-bulk-dp.inp 37803.69609 OK ( 7.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-nequip (164 of 408) done in 14.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 5.30 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 4.87 sec) CH3-BP-NONE.inp -7.397722021 OK ( 5.30 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 3.54 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 4.24 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 4.96 sec) H2O-admm-emd.inp -16.8569938 OK ( 4.25 sec) H2O-admm-emd_lsd.inp -16.87549137 OK ( 6.19 sec) H2-admm-rtp.inp -0.7637960793 OK ( 4.24 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-1 (165 of 408) done in 45.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 3.67 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 3.67 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 3.51 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 3.51 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 5.86 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 5.86 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 3.48 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 3.48 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 3.45 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 3.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lvlshift (166 of 408) done in 39.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 3.40 sec) prcl3.inp -78.92550303 OK ( 3.29 sec) ndcl3.inp -79.61434159 OK ( 3.15 sec) pmcl3.inp -80.14637339 OK ( 3.29 sec) smcl3.inp -80.74736186 OK ( 3.02 sec) eucl3.inp -81.47473679 OK ( 2.99 sec) gdcl3.inp -82.15217827 OK ( 3.08 sec) tbcl3.inp -82.76605346 OK ( 3.10 sec) dycl3.inp -83.42657165 OK ( 3.10 sec) hocl3.inp -84.08297419 OK ( 2.91 sec) ercl3.inp -84.75000682 OK ( 2.94 sec) tmcl3.inp -85.16789203 OK ( 3.08 sec) ybcl3.inp -85.88678285 OK ( 2.85 sec) lucl3.inp -86.49631414 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-LnPP2 (167 of 408) done in 43.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.90 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.96 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 2.85 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 2.88 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 2.84 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.90 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.87 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.85 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.90 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.92 sec) he32_only.inp -2.141557593e-05 OK ( 2.28 sec) he32_only_restart.inp -1.437723666e-05 OK ( 2.03 sec) water-in-helium.inp 0.001071754682 OK ( 2.12 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.91 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.90 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.27 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 1.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Pimd/regtest-1 (168 of 408) done in 27.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 1.36 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.73 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 1.45 sec) H2-rtp_CN.inp -0.9022396834 OK ( 1.41 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 1.50 sec) H2-emd_restart.inp -0.9022400194 OK ( 1.62 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 1.14 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.51 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 1.07 sec) H2-rtp-efield.inp -0.8312583089 OK ( 2.23 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 2.02 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 1.31 sec) H2-emd-efield.inp -0.8760125223 OK ( 2.07 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 2.03 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.97 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 1.36 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 2.73 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-2 (169 of 408) done in 31.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 5.44 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 3.27 sec) H2O-ADMMS-HYB_stress.inp 21234.33998 OK ( 3.06 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 2.80 sec) O2-ADMMQ-GAPW_stress.inp 26891.45758 OK ( 3.80 sec) O2-ADMMS-OPTX_force.inp - OK ( 6.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-qps-2 (170 of 408) done in 24.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 4.11 sec) Al2O3.inp -202.4557038 OK ( 2.12 sec) gly_noangvel.inp -49.65419017 OK ( 2.99 sec) Co_complex.inp -142.3067892 OK ( 1.82 sec) N3_rp_md.inp -270.16556 OK ( 5.29 sec) N3_dp_md.inp -270.1656937 OK ( 5.13 sec) N3_rp_dp_md.inp -270.165613 OK ( 5.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-4 (171 of 408) done in 26.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.80 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 3.07 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 3.31 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 3.10 sec) MD-1.inp -8.09070543 OK ( 7.95 sec) MD-2_OT.inp -8.088176633 OK ( 8.13 sec) MD-2_no_OT.inp -8.088175947 OK ( 5.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-4 (172 of 408) done in 33.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 1.08 sec) TNF2_OPLS.inp -0.0322667243 OK ( 1.06 sec) H+.inp 0.016349648 OK ( 0.93 sec) ef.inp 0.0002374429735 OK ( 0.77 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.90 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.77 sec) multipole_charge.inp -15.28764244 OK ( 0.77 sec) multipole_charge_check.inp -15.28764165 OK ( 0.82 sec) multipole_charge2.inp 6.59667401 OK ( 0.77 sec) multipole_charge3.inp 2.73306025 OK ( 0.75 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.77 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.78 sec) multipole_dipole.inp -0.01081858895 OK ( 0.73 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.77 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.77 sec) multipole_zero.inp 0.1138900356 OK ( 0.82 sec) deca_ala_include.inp -1.036150905 OK ( 0.89 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.37 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.69 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.71 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 1.19 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 1.11 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 2.85 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 2.10 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.81 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.56 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-3 (173 of 408) done in 29.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.27 sec) extrap-2.inp -34.29743947 OK ( 1.45 sec) extrap-3.inp -34.29743947 OK ( 1.30 sec) extrap-4.inp -34.29743962 OK ( 1.67 sec) extrap-5.inp -34.29743947 OK ( 1.32 sec) extrap-6.inp -34.2974397 OK ( 1.33 sec) extrap-7.inp -34.29743936 OK ( 1.57 sec) extrap-8.inp -34.29743792 OK ( 1.28 sec) extrap-9.inp -34.29743943 OK ( 1.54 sec) extrap-10.inp -34.29743947 OK ( 1.41 sec) extrap-1-far.inp -34.03789069 OK ( 1.32 sec) extrap-2-far.inp -34.03789067 OK ( 1.22 sec) extrap-3-far.inp -34.03789067 OK ( 1.35 sec) extrap-4-far.inp -34.03789067 OK ( 1.41 sec) extrap-5-far.inp -34.03789067 OK ( 1.28 sec) extrap-6-far.inp -34.03789056 OK ( 1.40 sec) extrap-7-far.inp -34.03789065 OK ( 1.44 sec) extrap-8-far.inp -34.03789067 OK ( 1.28 sec) extrap-9-far.inp -34.03789088 OK ( 1.51 sec) extrap-10-far.inp -34.03789067 OK ( 1.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-md-extrap (174 of 408) done in 27.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.88 sec) metadyn2.inp -0.001467269462 OK ( 0.91 sec) metadyn3.inp -0.004655413968 OK ( 0.90 sec) metadyn4.inp -0.004664340983 OK ( 0.90 sec) metadyn5.inp 0.002608156579 OK ( 0.90 sec) metadyn6.inp -0.0001905990685 OK ( 0.96 sec) metadyn7.inp -0.0003393490556 OK ( 0.91 sec) metadyn8.inp 0.009809400932 OK ( 0.95 sec) fixed_points.inp 17.20019987 OK ( 0.82 sec) mtd_test0.inp -0.007528444529 OK ( 3.41 sec) mtd_test0_hill.inp -0.008277939535 OK ( 3.54 sec) mtd_test0_cuthill.inp -0.008761486349 OK ( 3.58 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 3.62 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 3.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-15 (175 of 408) done in 25.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 3.69 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 2.88 sec) h2o_HSE06.inp 0.4362638654 OK ( 4.40 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 5.74 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 4.77 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 2.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-debug-3 (176 of 408) done in 24.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.89 sec) h2o_rtp.inp -5.765391523 OK ( 3.02 sec) h2o_emd.inp -5.766214835 OK ( 2.37 sec) si8_wan.inp -14.36588819 OK ( 1.32 sec) si_kp.inp -14.73033123 OK ( 1.87 sec) tmol.inp -41.90845661 OK ( 1.11 sec) ch2o.inp -7.844565703 OK ( 0.88 sec) ch2o_print.inp -7.844565703 OK ( 1.00 sec) ch2o_cube.inp -7.844565703 OK ( 1.23 sec) ch2o_dens.inp -7.844565703 OK ( 1.31 sec) ch2o_loc.inp -13.55045388 OK ( 1.40 sec) ch2o_mos.inp -7.844565703 OK ( 1.08 sec) si_print.inp -14.73033123 OK ( 1.94 sec) si_band.inp -14.73033123 OK ( 1.70 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.90 sec) graphite-stm.inp -7.914032283 OK ( 1.55 sec) si_dos.inp -14.73033123 OK ( 1.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-3 (177 of 408) done in 25.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600277 OK ( 3.84 sec) 2H2O_dpa_2.inp -34.38595403 OK ( 3.90 sec) 2H2O_dpa_3.inp -34.38555815 OK ( 3.96 sec) 2H2O_dpa_4.inp -34.32111671 OK ( 3.58 sec) 2H2O_dpa_5.inp -34.38555806 OK ( 5.91 sec) 2H2O_dpa_6.inp -34.32111652 OK ( 5.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lrigpw-2 (178 of 408) done in 26.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.60 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 3.18 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 3.97 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 5.63 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 4.40 sec) farming-1.inp - OK ( 5.06 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 1.57 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 3.64 sec) wB97X-V.inp -1.110989886 OK ( 2.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-4 (179 of 408) done in 31.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.87 sec) base2.inp -4.08612338 OK ( 3.19 sec) base3.inp -4.085204604 OK ( 3.84 sec) str1.inp -4.086129009 OK ( 4.05 sec) str2.inp -32.67545045 OK ( 9.14 sec) str3.inp -4.085216098 OK ( 8.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-scc-2 (180 of 408) done in 30.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-grid simple_non-ortho_grid_auto.inp -20.1877269 OK ( 0.96 sec) simple_non-ortho_grid_validate.inp -20.1877269 OK ( 1.08 sec) simple_non-ortho_grid_ref.inp -20.1877269 OK ( 0.92 sec) simple_non-ortho_grid_cpu.inp -20.1877269 OK ( 0.89 sec) simple_non-ortho_grid_dgemm.inp -20.2165789 OK ( 0.97 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 1.19 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 1.28 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 1.23 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 1.22 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 1.27 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 3.15 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 2.93 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 2.84 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 2.66 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 3.04 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 3.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-grid (181 of 408) done in 28.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-stress H2O_stress_an.inp -5255.528123 OK ( 2.85 sec) H2O_stress_numdiag_mme.inp 771.5862503 OK ( 5.31 sec) H2_stress_num.inp -31570.87759 OK ( 5.52 sec) H2_stress_num_mme.inp -11000.39785 OK ( 5.83 sec) CH3_stress_an.inp 166390.2148 OK ( 5.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-stress (182 of 408) done in 25.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 1.02 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 1.04 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 1.07 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 1.26 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.35 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 1.40 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 1.66 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 1.51 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 1.29 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 1.36 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.87 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.61 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 1.39 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.42 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 1.21 sec) constr.inp -28.23141514 OK ( 2.27 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 1.44 sec) constr_hb_mm.inp -30.72831524 OK ( 1.99 sec) constr_hb_qm.inp -30.55019252 OK ( 1.99 sec) water_3_dist.inp -17.13144098 OK ( 1.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-3 (183 of 408) done in 29.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 3.99 sec) H2-block-02.inp -5.925851044 OK ( 4.11 sec) H2-block-03.inp -5.925851044 OK ( 4.07 sec) H2-block-04.inp -5.925851044 OK ( 4.19 sec) H2-block-05.inp -6.057724554 OK ( 2.07 sec) H2-block-06.inp -5.799431944 OK ( 5.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-block (184 of 408) done in 24.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 3.26 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 4.50 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 5.65 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 5.31 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96532 OK ( 6.93 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96611 OK ( 5.03 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 3.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-2 (185 of 408) done in 34.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lsroks O2.inp -31.53474099 OK ( 2.26 sec) O2_pbe0.inp -31.94953055 OK ( 11.61 sec) ch2o_rs.inp -22.58437139 OK ( 12.48 sec) ch2o_hf.inp -22.08546386 OK ( 13.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lsroks (186 of 408) done in 40.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 6.90 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 7.99 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 10.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ecp-2 (187 of 408) done in 25.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 5.31 sec) h2o_f10.inp -16.66860074 OK ( 4.63 sec) h2o_f10b.inp -17.00363265 OK ( 4.28 sec) h2o_f10c.inp -17.1129058 OK ( 5.45 sec) h2o_f11.inp -17.23630807 OK ( 8.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force-2 (188 of 408) done in 28.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 1.43 sec) H2-big-2.inp -27.80842206 OK ( 1.50 sec) H2-big-3.inp -27.8085864 OK ( 1.43 sec) H2-big-4.inp -27.80850517 OK ( 1.40 sec) H2-big-5.inp -18.23364515 OK ( 1.19 sec) H2-big-6.inp -18.23364515 OK ( 1.11 sec) H2-big-7.inp -27.80842206 OK ( 1.78 sec) H2-big-8.inp -27.80842206 OK ( 2.10 sec) H2-big-9.inp -27.80839564 OK ( 1.35 sec) H2-big-10.inp -27.86156887 OK ( 2.82 sec) H2-big-11.inp -27.86158989 OK ( 4.22 sec) H2-big-12.inp -27.80842206 OK ( 1.45 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 1.63 sec) H2-big-nimages.inp -27.80842206 OK ( 1.45 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.17 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.60 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 1.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-1 (189 of 408) done in 28.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 5.40 sec) ch2o_t2.inp 0.241729 OK ( 7.56 sec) ch2o_t3.inp 0.182932 OK ( 5.16 sec) ch2o_t4.inp 0.241502 OK ( 5.10 sec) h2o_fxc_lda.inp 0.599836 OK ( 1.52 sec) h2o_fxc_pade.inp 0.599826 OK ( 1.53 sec) h2o_fxc_gga.inp 0.789552 OK ( 4.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-3 (190 of 408) done in 30.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 4.57 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 5.17 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 9.57 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 9.01 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.91 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.73 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 3.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-1-1 (191 of 408) done in 35.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.94 sec) ch2o-2.inp -5.821590614 OK ( 1.01 sec) ch2o-3.inp -5.813734135 OK ( 1.09 sec) ch2o-r.inp -5.813734135 OK ( 1.10 sec) h2-1.inp -0.7087556536 OK ( 1.00 sec) h2-2.inp -0.7087556536 OK ( 0.94 sec) h2-3.inp -0.7087556536 OK ( 0.97 sec) h2-4.inp -0.7104295297 OK ( 0.99 sec) h2o-32_1.inp -131.0863694 OK ( 1.12 sec) h2o-32_2.inp -131.0799969 OK ( 1.13 sec) h2o-32_3.inp -131.0752091 OK ( 1.11 sec) h2o-32_4.inp -131.0752091 OK ( 1.86 sec) MoS.inp -2.996161829 OK ( 1.13 sec) n2.inp -4.865607296 OK ( 1.02 sec) s2.inp -4.837318087 OK ( 1.01 sec) ch2o_atprop.inp -5.812814203 OK ( 0.95 sec) MoS_atprop.inp -2.996161829 OK ( 1.13 sec) h2o-32_atprop.inp -131.0863694 OK ( 1.14 sec) co2_1.inp -8.555862466 OK ( 0.97 sec) co2_2.inp -8.555862466 OK ( 0.93 sec) co2_3.inp -8.555862466 OK ( 0.94 sec) si_kp1.inp -10.06358203 OK ( 1.26 sec) si_kp2.inp - OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-nonscc (192 of 408) done in 26.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 3.67 sec) HeH-water-cdft-state-1.inp - OK ( 6.45 sec) HeH-water-cdft-state-2.inp - OK ( 5.01 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 2.69 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 3.31 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 5.36 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 6.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-cdft (193 of 408) done in 33.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.98 sec) wat_freq.inp:Vib_frc_const 0.122443 OK ( 0.98 sec) wat_freq_norot.inp 1736.710173 OK ( 0.97 sec) wat_freq_freeze.inp -37.593284 OK ( 0.99 sec) wat_mode_sel.inp - OK ( 0.98 sec) wat_mode_sel_range.inp - OK ( 0.96 sec) wat_md_vib_init.inp 167.182351 OK ( 0.93 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 1.11 sec) N3dye_geoopt.inp 0.5616272352 OK ( 8.29 sec) N3dye_vib_bfgs.inp 1505.253523 OK ( 2.28 sec) N3dye_vib_bfgs2.inp 1721.151833 OK ( 1.47 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.52 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.52 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 1.05 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.52 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 1.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-5-vib (194 of 408) done in 26.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 2.64 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 1.21 sec) H2Oplus_tddfpt.inp 0.505543 OK ( 4.72 sec) NO_tddfpt-s-1.inp 0.319837 OK ( 3.03 sec) NO_tddfpt-t-1.inp 0.324319 OK ( 3.12 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 2.47 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 1.31 sec) NO_tddfpt-t-2.inp 0.340342 OK ( 3.20 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 2.51 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 1.30 sec) NO_tddfpt-s-3.inp 0.326331 OK ( 2.41 sec) NO_tddfpt-t-3.inp 0.340342 OK ( 3.00 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 1.75 sec) H2O_tddfpt_NTO_slist.inp 0.542432 OK ( 1.70 sec) H2O_tddfpt_NTO_restart.inp 0.542432 OK ( 1.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt (195 of 408) done in 35.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 9.16 sec) h2o_lri02_es_and_gs.inp 0.942157 OK ( 9.26 sec) h2o_hfxlr.inp 0.216753 OK ( 4.50 sec) h2o_t01.inp 0.247964 OK ( 5.24 sec) h2o_t02.inp 0.236972 OK ( 4.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-lri (196 of 408) done in 32.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-3 H2O_GAPW_1.inp 0.549263 OK ( 4.40 sec) H2O_GAPW_2.inp 0.591112 OK ( 5.49 sec) H2O_GAPW_3.inp 0.609537 OK ( 5.18 sec) H2O_GAPW_4.inp 0.619726 OK ( 3.07 sec) H2O_GAPW_5.inp 0.549152 OK ( 3.87 sec) H2O_GAPW_6.inp 0.609537 OK ( 3.94 sec) H2O_GAPW_XC_1.inp 0.619753 OK ( 7.98 sec) H2O_GAPW_XC_2.inp 0.812844 OK ( 7.64 sec) H2O_GAPW_XC_3.inp 0.845355 OK ( 4.29 sec) H2O_GAPW_XC_4.inp 0.845366 OK ( 3.32 sec) H2O_GAPW_1_triplet.inp 0.509938 OK ( 2.58 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 3.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-3 (197 of 408) done in 54.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-1 Ar-1.inp -21.04944199 OK ( 1.37 sec) Ar-2.inp -21.04944239 OK ( 1.53 sec) Ar-3.inp -21.1384818 OK ( 1.80 sec) Ar-4.inp -21.1384822 OK ( 1.91 sec) HF-1.inp -100.350971 OK ( 4.36 sec) HF-2.inp -100.1363374 OK ( 4.91 sec) HF-3.inp -100.3509806 OK ( 3.75 sec) HF-4.inp -100.2328561 OK ( 4.72 sec) HF-5.inp -100.1323241 OK ( 3.22 sec) HF-d1.inp - OK ( 2.86 sec) HF-d2.inp - OK ( 6.10 sec) HF-d3.inp - OK ( 2.52 sec) HF-d4.inp - OK ( 5.09 sec) HF-d5.inp - OK ( 7.13 sec) HF-d6.inp - OK ( 6.03 sec) F2.inp - OK ( 2.53 sec) h2o.inp -17.26044916 OK ( 1.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-1 (198 of 408) done in 61.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pexsi test_pexsi_md.inp -17.16173358 OK ( 4.07 sec) test_pexsi.inp -103.0064811 OK ( 3.16 sec) test_entropic_pexsi.inp -31.16182699 OK ( 5.97 sec) rho_mixing_pexsi.inp -43.83971374 OK ( 9.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pexsi (199 of 408) done in 22.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-2 HF-nlcc.inp - OK ( 3.04 sec) HF-admm-nlcc.inp - OK ( 8.18 sec) h2o_p1.inp 16.14046237 OK ( 5.29 sec) h2o_p2.inp 19.29156379 OK ( 3.85 sec) h2o_p3.inp 0.7349600772 OK ( 6.19 sec) h2o_p4.inp 0.7133228481 OK ( 5.64 sec) h2o_p5.inp 21.01133768 OK ( 5.81 sec) HF-ec1.inp - OK ( 3.71 sec) HF-ec2.inp - OK ( 3.21 sec) HF-ec3.inp - OK ( 2.31 sec) HF-ec4.inp - OK ( 5.39 sec) HF-ec5.inp - OK ( 4.50 sec) HF-ec6.inp - OK ( 5.04 sec) HF-ec7.inp - OK ( 3.36 sec) HF-uf1.inp - OK ( 5.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-2 (200 of 408) done in 71.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 2.92 sec) FHchain-dogleg.inp -99.28298486 OK ( 12.18 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 2.64 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 5.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-trustr (201 of 408) done in 23.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 5.03 sec) h2o_a02.inp -17.13768749 OK ( 4.58 sec) h2o_a03.inp -17.20803957 OK ( 8.04 sec) h2o_a04.inp -17.08536849 OK ( 5.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-admm (202 of 408) done in 23.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 3.59 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.60 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 1.71 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.72 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 1.61 sec) O2_debug_ints.inp - OK ( 1.49 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.50 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 1.12 sec) H2O_lri_shg.inp -10.25090614 OK ( 1.23 sec) H2O_lri_molopt.inp -17.16069011 OK ( 4.08 sec) H2O_lri_ppl.inp 0.000961688749 OK ( 3.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-lrigpw (203 of 408) done in 23.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 6.52 sec) h2o_f13.inp -5.768600886 OK ( 5.34 sec) h2o_f14.inp -5.768600886 OK ( 7.03 sec) h2o_f18.inp -5.769593107 OK ( 6.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-stda-force (204 of 408) done in 24.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 4.46 sec) NO2-EPR-2.inp -0.00142773 OK ( 5.56 sec) NO2-EPR-3.inp -0.00166564 OK ( 6.17 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 4.40 sec) H2Om.inp -75.90112324 OK ( 2.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-epr-1 (205 of 408) done in 23.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.81 sec) wdim_nonscc.inp -4.103196492 OK ( 0.74 sec) wdimmc_scc.inp -4.073207387 OK ( 0.84 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.83 sec) epc_1.inp -4.071784049 OK ( 0.90 sec) epc_2.inp -4.071742011 OK ( 0.79 sec) epc_3.inp -4.103221098 OK ( 0.82 sec) epc_4.inp -4.071792194 OK ( 0.90 sec) fdeb_1.inp - OK ( 1.66 sec) fdeb_2.inp - OK ( 2.40 sec) fdeb_3.inp - OK ( 1.20 sec) fdeb_4.inp - OK ( 2.18 sec) fdeb_5.inp - OK ( 1.95 sec) fdeb_6.inp - OK ( 3.11 sec) fdeb_7.inp - OK ( 4.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/DFTB/regtest (206 of 408) done in 23.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 2.39 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 3.25 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 2.44 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 3.10 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 2.47 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 2.97 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 3.28 sec) admm_dbcsr_thread_dist.inp -217.9258831 OK ( 4.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-3 (207 of 408) done in 24.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-4 h2o_dip40.inp - OK ( 3.93 sec) h2o_dip41.inp - OK ( 4.90 sec) h2o_dip42.inp - OK ( 3.80 sec) ch2o_dip45.inp - OK ( 3.16 sec) ch2o_dip46.inp - OK ( 10.53 sec) ch2o_dip47.inp - OK ( 8.74 sec) ch2o_dip48.inp - OK ( 10.71 sec) h2o_xc_dip40.inp - OK ( 3.12 sec) h2o_xc_dip41.inp - OK ( 9.72 sec) h2o_xc_dip42.inp - OK ( 3.49 sec) ch2o_xc_dip45.inp - OK ( 10.27 sec) ch2o_xc_dip46.inp - OK ( 10.29 sec) ch2o_xc_dip47.inp - OK ( 7.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-4 (208 of 408) done in 90.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.79 sec) almo-guess.inp -137.6530429 OK ( 3.17 sec) almo-scf.inp -137.6522141 OK ( 3.24 sec) almo-d.inp -85.96394479 OK ( 6.91 sec) almo-fullx.inp -137.6538995 OK ( 2.18 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 2.98 sec) almo-then-wannier.inp -137.653091 OK ( 2.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-1 (209 of 408) done in 22.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.95 sec) ch2o_2.inp -22.56644339 OK ( 0.96 sec) ch2o_3.inp -59.93603129 OK ( 0.99 sec) ch2o_4.inp -59.93603129 OK ( 0.95 sec) ch2o_5.inp -22.56644339 OK ( 0.95 sec) ch2o_6.inp -59.93603129 OK ( 1.00 sec) ch2o_7.inp -22.56644339 OK ( 0.97 sec) ch2o_8.inp -22.56644339 OK ( 0.99 sec) ch2o_9.inp -22.56644339 OK ( 0.98 sec) H2_upf.inp -1.135018649 OK ( 3.29 sec) H2O_upf.inp -17.11481807 OK ( 4.60 sec) CH2O_upf.inp -22.74201575 OK ( 5.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kind (210 of 408) done in 22.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 1.46 sec) HeH-cdft-state-1.inp 0.04840644453 OK ( 1.68 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 1.81 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 1.02 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 1.02 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 1.05 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 1.08 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 1.11 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 1.05 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 1.66 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 1.64 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 1.07 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 1.14 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 1.19 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 2.20 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 1.07 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-3 (211 of 408) done in 22.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 3.26 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 3.21 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 2.21 sec) H2O-BP-Coul.inp -17.17292555 OK ( 2.23 sec) H2O-BP-sr.inp -16.71207469 OK ( 2.48 sec) H2O-BP-lr.inp -16.68987157 OK ( 2.38 sec) H2O-BP-cl.inp -17.63507875 OK ( 2.38 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-libxc (212 of 408) done in 21.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805951 OK ( 4.76 sec) H2O_mp2_lr_mme.inp -16.85268786 OK ( 4.71 sec) CH_mp2_lr.inp -7.102752389 OK ( 4.97 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 5.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-lr-grad (213 of 408) done in 19.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 2.54 sec) H2O-meta.inp -17.16168354 OK ( 2.41 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.47 sec) H2O-meta_res1.inp -17.16200759 OK ( 1.18 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.75 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.82 sec) H2O-tpss.inp -34.4756404 OK ( 1.23 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.19 sec) farming.inp - OK ( 2.10 sec) H2O-meta_coord.inp -17.15682022 OK ( 2.52 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 1.64 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-2-2 (214 of 408) done in 21.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 5.38 sec) hbn3_1h2o_ff_pyz.inp 5.6822505 OK ( 3.40 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 5.41 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 3.50 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 4.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-slab (215 of 408) done in 22.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461852 OK ( 6.04 sec) RI_RPA_grad_MP2_H2O_chol_off.inp -16.99959665 OK ( 5.56 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 4.75 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784292 OK ( 5.12 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.0662327 OK ( 4.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa-grad (216 of 408) done in 25.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-4 4ring1.inp -596.9932048 OK ( 2.38 sec) 4ring2.inp -596.9925371 OK ( 2.32 sec) 5ring1.inp -747.2103543 OK ( 2.15 sec) 5ring2.inp -747.2103543 OK ( 2.08 sec) 5ring3.inp -747.2096556 OK ( 2.14 sec) 6ring1.inp -896.901104 OK ( 2.00 sec) 6ring2.inp -896.9011801 OK ( 2.13 sec) 6ring3.inp -896.9005808 OK ( 2.09 sec) 6ring4.inp -896.900574 OK ( 2.13 sec) 6ring5.inp -896.9028927 OK ( 2.39 sec) 6ring6.inp -896.9005872 OK ( 2.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-4 (217 of 408) done in 23.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.87 sec) wdim_nonscc.inp -5.770172371 OK ( 0.86 sec) wdimmc_scc.inp -5.766599393 OK ( 0.93 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.84 sec) epc_1.inp -5.770199034 OK ( 0.89 sec) epc_2.inp -5.770172371 OK ( 0.84 sec) epc_3.inp -5.770199034 OK ( 0.85 sec) epc_4.inp -5.770211194 OK ( 0.89 sec) fdeb_1.inp - OK ( 2.08 sec) fdeb_2.inp - OK ( 2.06 sec) fdeb_3.inp - OK ( 1.56 sec) fdeb_4.inp - OK ( 2.53 sec) fdeb_5.inp - OK ( 2.01 sec) fdeb_6.inp - OK ( 2.39 sec) fdeb_7.inp - OK ( 2.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/xTB/regtest (218 of 408) done in 22.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.91 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.86 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.91 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.88 sec) o2_ot_chol_1.inp -31.80544971 OK ( 1.01 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 1.00 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 1.02 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.95 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.90 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.83 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.85 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.84 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.89 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.84 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.94 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.88 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.93 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.95 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.87 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.91 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.92 sec) no_ot_precond_8.inp -24.50843742 OK ( 1.00 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.93 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-refine-2 (219 of 408) done in 21.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 3.82 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 2.01 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 3.38 sec) RI_MP2_CH3.inp -7.284101371 OK ( 2.69 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 2.75 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 2.74 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 2.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-mp2 (220 of 408) done in 19.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 1.34 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 1.86 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 1.89 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 2.87 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 1.38 sec) SiC-stress-tpss.inp 13314.50561 OK ( 4.70 sec) SiC-stress-br89.inp -51222.34096 OK ( 3.92 sec) LiH-stress-pbe-uks-vdW.inp -2665.483588 OK ( 2.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stress (221 of 408) done in 20.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 3.99 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 3.84 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 4.43 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 4.10 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 4.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mom-2 (222 of 408) done in 21.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-5 h2o_f01.inp 0.138486 OK ( 4.63 sec) h2o_f01_coulomb_only.inp 1.01258 OK ( 2.34 sec) h2o_f01_pbe_gapwxc.inp 0.138495 OK ( 5.34 sec) h2o_f01_pbe.inp 0.141293 OK ( 4.46 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 5.10 sec) h2o_t01.inp - OK ( 5.28 sec) h2o_t02.inp - OK ( 7.81 sec) h2o_t03.inp - OK ( 8.79 sec) h2o_t04.inp - OK ( 8.73 sec) h2o_t05.inp - OK ( 4.53 sec) h2o_t06.inp - OK ( 5.01 sec) h2o_t07.inp - OK ( 7.09 sec) h2o_t08.inp - OK ( 6.12 sec) h2o_t09.inp - OK ( 5.60 sec) h2o_t10.inp - OK ( 4.84 sec) h2o_t11.inp - OK ( 7.37 sec) h2o_t12.inp - OK ( 6.23 sec) bnt1.inp - OK ( 4.07 sec) bnt2.inp - OK ( 4.36 sec) bnt3.inp - OK ( 2.89 sec) ft1.inp - OK ( 6.54 sec) ft2.inp - OK ( 7.77 sec) ft3.inp - OK ( 8.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-acc-5 (223 of 408) done in 133.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 4.34 sec) CH_grad_admm_none.inp -5.846828411 OK ( 6.37 sec) H2O_grad_admm.inp -16.87977268 OK ( 4.88 sec) CH_grad_admm.inp -5.847427828 OK ( 4.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-grad (224 of 408) done in 20.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420565 OK ( 4.94 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 3.46 sec) CH3-BP-CAUCHY.inp -7.400420565 OK ( 5.08 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 3.68 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 3.43 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 3.14 sec) CH4-BP-NONE.inp -8.077120267 OK ( 2.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-2 (225 of 408) done in 26.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.03 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.93 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.13 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 2.37 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 7.21 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.24 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 2.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NNP/regtest-1 (226 of 408) done in 19.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420564 OK ( 6.22 sec) CH3-BP-NONE_DM.inp -7.397722021 OK ( 4.95 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 3.37 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 3.29 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 2.38 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 3.10 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 2.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-dm (227 of 408) done in 26.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 1.11 sec) argon-nose.inp -0.1695623756 OK ( 1.20 sec) argon-csvr.inp -0.170032262 OK ( 1.13 sec) argon-gle.inp -0.1788822513 OK ( 1.14 sec) argon-gle_r.inp -0.1703203103 OK ( 1.16 sec) water_mm3.inp 0.003534941657 OK ( 0.78 sec) lamol.inp 0.8088165094 OK ( 1.51 sec) imp_test_11.inp 0.8045746472 OK ( 0.76 sec) imp_test_12.inp 0.8045746472 OK ( 0.83 sec) imp_test_21.inp 0.8045746472 OK ( 0.80 sec) imp_test_22.inp 0.8045746472 OK ( 0.80 sec) opbend_test.inp 3.691532536 OK ( 0.80 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.81 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.80 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.78 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.76 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.81 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.85 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.77 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.77 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.79 sec) ignore.inp -9.116365366e-07 OK ( 0.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-14 (228 of 408) done in 19.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 2.77 sec) h2_manual_1+2.inp 3.69373843 OK ( 2.77 sec) h2_manual_1+3.inp 3.69884091 OK ( 2.84 sec) h2_manual_1+4.inp 3.86984321 OK ( 2.97 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 3.79 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 3.55 sec) h2_manual_UKS_1+2.inp 8.52386601 OK ( 3.57 sec) h2_lr_trunc.inp 6.68026227 OK ( 6.11 sec) h2_as_xc_section.inp 6.70128392 OK ( 6.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-dft (229 of 408) done in 34.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.94 sec) pot_input.inp 0.0427871243 OK ( 0.75 sec) pot_bond.inp 0.01832010638 OK ( 0.78 sec) pot_bend.inp 0.006399018117 OK ( 0.80 sec) pot_ub.inp 0.002959259734 OK ( 0.79 sec) pot_tor.inp 0.01187788307 OK ( 0.81 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.79 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.78 sec) gmax.inp -1.082992226 OK ( 0.82 sec) argon_wildcard.inp -0.2096349295 OK ( 0.82 sec) argon_muc.inp -0.4170663342 OK ( 1.13 sec) argon_muc-r.inp -0.4190923589 OK ( 1.22 sec) argon.inp -0.2112299639 OK ( 1.17 sec) argon_npt.inp -0.2059740245 OK ( 1.10 sec) water_1.inp 0.003747604587 OK ( 1.33 sec) water_1_res_1.inp 0.002806767262 OK ( 0.89 sec) water_1_res_2.inp 0.009063524399 OK ( 0.86 sec) water_1_res_3.inp 0.008010945505 OK ( 0.83 sec) water_2.inp 0.002683365303 OK ( 1.30 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-1-1 (230 of 408) done in 19.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.99 sec) ch2o_t02.inp 1.089157505 OK ( 0.95 sec) ch2o_t03.inp 1.148191818 OK ( 1.42 sec) ch2o_t04.inp 1.098296622 OK ( 2.56 sec) ch2o_t05.inp 22.68436521 OK ( 1.05 sec) ch2o_t06.inp 22.97618887 OK ( 1.48 sec) ch2o_t07.inp 0.9541018349 OK ( 2.74 sec) ch2o_t08.inp 0.963128389 OK ( 4.44 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.58 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.88 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 2.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-debug (231 of 408) done in 20.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 3.94 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 3.81 sec) RI_laplace_MP2_CH3.inp -7.093756707 OK ( 6.12 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 4.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sos-mp2-grad (232 of 408) done in 17.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.94 sec) htest_2.inp -17.14603642 OK ( 0.98 sec) htest_3.inp -17.14603642 OK ( 0.94 sec) htest_4.inp -17.14603642 OK ( 0.98 sec) htest_5.inp -17.14603642 OK ( 0.95 sec) htest_6.inp -17.14603642 OK ( 1.00 sec) htest_7.inp -17.13771713 OK ( 0.98 sec) htest_8.inp -17.13771713 OK ( 1.03 sec) htest_9.inp -17.13771713 OK ( 1.02 sec) hlsd_1.inp -16.81101157 OK ( 1.05 sec) hlsd_2.inp -16.81101157 OK ( 1.19 sec) hlsd_3.inp -16.81101157 OK ( 1.04 sec) hlsd_4.inp -16.81101157 OK ( 1.13 sec) hlsd_5.inp -16.81101157 OK ( 1.11 sec) hlsd_6.inp -16.80070758 OK ( 1.11 sec) hlsd_7.inp -16.80070758 OK ( 1.05 sec) hlsd_8.inp -16.80070758 OK ( 1.10 sec) hlsd_9.inp -16.80070758 OK ( 1.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hirshfeld (233 of 408) done in 18.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.75 sec) N2_tpss_pade.inp -19.79549239 OK ( 2.52 sec) N2_pade_br89.inp -19.51904404 OK ( 1.85 sec) N2_br89_pade.inp -19.79537031 OK ( 2.91 sec) N2_pade_tpss_stress.inp -5019698.655 OK ( 1.83 sec) N2_tpss_pade_stress.inp -5026524.013 OK ( 2.51 sec) N2_pade_br89_stress.inp -5032732.521 OK ( 1.89 sec) N2_br89_pade_stress.inp -5025432.922 OK ( 3.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ec-meta (234 of 408) done in 18.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 3.59 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.51 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 3.72 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.43 sec) Ar_neumann.inp -21.07453252 OK ( 5.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-1-2 (235 of 408) done in 17.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.541352 OK ( 2.01 sec) H2-vib.inp:Vib_frc_const 0.567018 OK ( 2.01 sec) H2-vib_tc.inp -5.75138548 OK ( 1.99 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 7.90 sec) N2_raman.inp:Vib_frc_const 3.757279 OK ( 7.90 sec) H2O-2.inp -17.14619645 OK ( 1.14 sec) H2O-3.inp -17.14553123 OK ( 1.24 sec) H2O-4.inp -17.14677585 OK ( 1.23 sec) ZrO.inp -62.20561058 OK ( 1.00 sec) Ar-12.inp -21.04252 OK ( 1.10 sec) Ar-13.inp -21.12624107 OK ( 1.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-2-1 (236 of 408) done in 28.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nonortho graphite.inp -20.0284259 OK ( 1.42 sec) graphite2.inp -20.28574811 OK ( 1.35 sec) graphite3.inp -20.0284259 OK ( 1.38 sec) graphite-stm.inp - OK ( 4.14 sec) graphite-lumo.inp -14.594757 OK ( 2.15 sec) graph_b111.inp 216400.4951 OK ( 4.03 sec) graph_b111_gapw.inp 170911.7464 OK ( 5.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nonortho (237 of 408) done in 19.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 1.35 sec) Ar-ref-2.inp -42.09263109 OK ( 1.49 sec) Ar-ref-3.inp -42.1148899 OK ( 3.74 sec) Ar-ref-4.inp -42.28547137 OK ( 4.38 sec) Ar-ref-5.inp -42.1148899 OK ( 2.44 sec) Ar-ref-6.inp -42.28547137 OK ( 2.74 sec) Ar-ref-7.inp -42.28547137 OK ( 2.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sparsity (238 of 408) done in 18.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.82 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.83 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.83 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.82 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.90 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.88 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.11 sec) nh3-meta-1.inp 0.02395480691 OK ( 1.03 sec) nh3-meta-2.inp 0.006461194533 OK ( 1.05 sec) nh3-meta-3.inp 0.002564878078 OK ( 1.07 sec) nh3-meta-4.inp 0.01529445258 OK ( 1.42 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 1.36 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.37 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.82 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 1.05 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 1.07 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 1.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-10 (239 of 408) done in 17.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.84 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.97 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.95 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.33 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.28 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 1.35 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-2-erf (240 of 408) done in 17.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 2.12 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 3.94 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 1.12 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 1.15 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.93 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 2.22 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 1.14 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 4.06 sec) CH_GV09_1.0.inp -4.598726884 OK ( 5.51 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 6.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hole-funct (241 of 408) done in 28.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-allegro Si-dp.inp -305.9056811 OK ( 6.96 sec) water-bulk-sp.inp -556.0703986 OK ( 7.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-allegro (242 of 408) done in 14.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.74 sec) gss-gsscs.inp -0.1789539142 OK ( 0.73 sec) gss-gss.inp -0.1414271406 OK ( 0.73 sec) gss-pntcs.inp -0.1666364174 OK ( 0.74 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.71 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.72 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.74 sec) pnt-gss.inp -0.1910652897 OK ( 0.73 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.72 sec) pnt-pnt.inp -0.2059018994 OK ( 0.74 sec) gcd.gcd.inp -0.2374898971 OK ( 0.75 sec) gcd.pcd.inp -0.2108033655 OK ( 0.79 sec) gc_.gcd.inp -0.1953044272 OK ( 0.71 sec) gc_.gq_.inp -0.2404962634 OK ( 0.73 sec) gc_.pcd.inp -0.1867886024 OK ( 0.72 sec) g_d.g_d.inp 0.00289073679 OK ( 0.72 sec) g_d.p_d.inp 0.001676117357 OK ( 0.72 sec) pcd.gcd.inp -0.2108033655 OK ( 0.74 sec) pcd.pcd.inp -0.247802765 OK ( 0.74 sec) pc_.gcd.inp -0.1867886024 OK ( 0.72 sec) pc_.gq_.inp -0.2125465276 OK ( 0.73 sec) pc_.pcd.inp -0.1903379851 OK ( 0.71 sec) pc_.pq_.inp -0.2518713293 OK ( 0.74 sec) p_d.g_d.inp 0.001676117357 OK ( 0.71 sec) p_d.p_d.inp 0.00391208105 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-gauss (243 of 408) done in 18.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 2.79 sec) check_ex_14.inp 0.005020140884 OK ( 0.73 sec) test_ex_14.inp 0.005020140884 OK ( 0.75 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.81 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.73 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.75 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.77 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.72 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.72 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.84 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.90 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 1.94 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.25 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.34 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 1.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-13 (244 of 408) done in 17.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 1.02 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 1.02 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 1.04 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 1.06 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 1.09 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 1.01 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 1.01 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.99 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 1.00 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 1.08 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 1.03 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 1.03 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 1.02 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 1.04 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 1.03 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 1.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-4 (245 of 408) done in 16.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.82 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.89 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.87 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.88 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.93 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.91 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.92 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 2.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-2-swave (246 of 408) done in 16.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 2.42 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 1.71 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 1.73 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 3.43 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 1.89 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 3.83 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-3 (247 of 408) done in 17.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 1.52 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.96 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 1.02 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 1.11 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 1.06 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 1.10 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 1.12 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 1.13 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 1.23 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 1.29 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.98 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 1.04 sec) h2o_vib.inp:Vib_freq 1465.66469 OK ( 1.88 sec) h2o_vib.inp:Vib_frc_const 0.087927 OK ( 1.88 sec) tmol.inp -41.90845661 OK ( 1.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-4 (248 of 408) done in 18.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-3 h2_gpw_nostore_group2.inp:E_total -1.12622646 OK ( 2.65 sec) h2_gpw_nostore_group2.inp:M092 4.08481738 OK ( 2.65 sec) h2_gpw_ht_group2.inp:E_total -1.12622646 OK ( 2.27 sec) h2_gpw_ht_group2.inp:M092 4.08599253 OK ( 2.27 sec) h2_gpw_ht_nostore_group2.inp:E_total -1.12622646 OK ( 2.46 sec) h2_gpw_ht_nostore_group2.inp:M092 4.08599253 OK ( 2.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as-3 (249 of 408) done in 14.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 2.52 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 2.51 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 2.55 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783 OK ( 2.82 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 2.13 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 1.98 sec) si8_lsd_broy_wc.inp 2032.378846 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-6-2 (250 of 408) done in 16.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 4.04 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 4.11 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 4.31 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 4.51 sec) o2.inp -31.67129697 OK ( 4.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-bs (251 of 408) done in 21.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 10.46 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 5.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ps-implicit-2-3 (252 of 408) done in 15.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 4.89 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 3.85 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 2.75 sec) HCl_ccECP.inp -15.45770943 OK ( 1.73 sec) HCl_force.inp - OK ( 2.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ecp (253 of 408) done in 15.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 2.03 sec) h2o-gapw-3.inp 68.8564 OK ( 2.32 sec) h2o-gapw-4.inp 427.748 OK ( 2.06 sec) o2-gapw-uks-1.inp 754.53 OK ( 4.61 sec) o2-gapw-uks-3.inp 1068.26 OK ( 4.74 sec) o2-gapw-uks-4.inp 766.763 OK ( 3.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-5 (254 of 408) done in 19.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 1.62 sec) si8_broy_kry.inp -31.0653445 OK ( 2.46 sec) si8_broy_kry_r.inp -31.06537127 OK ( 4.35 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 2.47 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 2.72 sec) si8_broy_lsd.inp -31.14863008 OK ( 2.18 sec) md-01.inp -1.163861679 OK ( 2.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-7 (255 of 408) done in 18.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 12.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-smeagol-1 (256 of 408) done in 12.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022303 OK ( 2.72 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 3.14 sec) pbe_dftd4_stress.inp -203.1239147 OK ( 4.10 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 4.18 sec) ta1.inp - OK ( 3.37 sec) ta2.inp - OK ( 3.29 sec) ta3.inp - OK ( 2.99 sec) ta4.inp 28359.87243 OK ( 4.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-4 (257 of 408) done in 27.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18494 OK ( 3.65 sec) CH_stress_admm_none.inp -36094.37686 OK ( 4.56 sec) H2O_stress_admm.inp -93574.51471 OK ( 4.29 sec) CH_stress_admm.inp -35244.93434 OK ( 4.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-stress (258 of 408) done in 16.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-smeagol-2 au-1x1x4-bulk.inp 396.000001 OK ( 23.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-smeagol-2 (259 of 408) done in 23.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89484 OK ( 3.23 sec) CH_mp2_lr.inp -57812.03373 OK ( 4.59 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.23022 OK ( 3.25 sec) H2O_mp2_mix_cl.inp -82707.20358 OK ( 3.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-lr-stress (260 of 408) done in 14.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 4.56 sec) C2H4_GRRM.inp -13.93037233 OK ( 0.98 sec) h2o_GRRM.inp:Vib_freq 1465.66469 OK ( 1.94 sec) h2o_GRRM.inp:Vib_frc_const 0.087927 OK ( 1.94 sec) C2H4_frozen_GRRM.inp -13.93037233 OK ( 1.05 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.51 sec) C2H4_SCINE.inp -13.14346149 OK ( 1.04 sec) h2o_SCINE.inp:Vib_freq 1465.66469 OK ( 1.94 sec) h2o_SCINE.inp:Vib_frc_const 0.087927 OK ( 1.94 sec) h2o_NEWTONX.inp:Vib_freq 1447.380532 OK ( 1.56 sec) h2o_NEWTONX.inp:Vib_frc_const 0.085778 OK ( 1.56 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 0.94 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.98 sec) cif_symbol_missing.inp -13.41107059 OK ( 1.09 sec) H2_rigpw.inp -1.18855546 OK ( 1.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-9 (261 of 408) done in 24.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 1.13 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.51 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 2.05 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 1.94 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.39 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.35 sec) He2H-mixed-cdft-2.inp -7.903685241 OK ( 1.45 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 1.33 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 3.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-5 (262 of 408) done in 15.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 1.79 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK ( 1.79 sec) TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 2.44 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK ( 2.44 sec) TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7808 OK ( 2.41 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK ( 2.41 sec) BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 1.68 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK ( 1.68 sec) BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 2.61 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK ( 2.61 sec) BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7416 OK ( 2.60 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK ( 2.60 sec) TDA_H2O_PBE_G0W0_NTOs.inp 0.01984 OK ( 1.75 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 1.82 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 1.68 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 1.85 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 2.36 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 2.16 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9538 OK ( 2.27 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.3254 OK ( 2.33 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.6998 OK ( 2.33 sec) TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 2.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-bse (263 of 408) done in 48.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 1.02 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 4.63 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.27 sec) H2O_md_polar.inp 0.6192882063 OK ( 5.29 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.85 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.81 sec) h2o_LRraman_LRI.inp 0.004283616092 OK ( 1.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-polar (264 of 408) done in 15.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtbse h2_rt.inp:M115 1.4579794e-06 OK ( 6.22 sec) h2_rt.inp:M116 - OK ( 6.22 sec) h2_rt_cont.inp 8.6385592e-07 OK ( 5.95 sec) h2_delta.inp -0.021190421 OK ( 8.60 sec) h2_delta_cont.inp 0.0088156275 OK ( 9.59 sec) h2_ft.inp 8.4430117 OK ( 8.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtbse (265 of 408) done in 45.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST/libbqb test_01.inp - OK ( 14.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST/libbqb (266 of 408) done in 14.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 2.17 sec) h2o_apt_dyn.inp -0.776093 OK ( 5.25 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 1.75 sec) h2o_apt_uks.inp -0.879582 OK ( 3.90 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 3.48 sec) h2o_apt_loc.inp -0.879586 OK ( 2.32 sec) h2o_apt_pbc.inp -0.938707 OK ( 2.47 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 2.66 sec) h2o_aat.inp -0.857427 OK ( 4.29 sec) h2o_apt_fdiff.inp 0.0034319918 OK ( 6.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dcdr (267 of 408) done in 34.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-stress ch3-admm.inp -71722.06992 OK ( 5.57 sec) ch3.inp 283902.802 OK ( 2.95 sec) ch4-admm.inp -71069.62307 OK ( 5.28 sec) h2o.inp 126297.5063 OK ( 6.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-stress (268 of 408) done in 20.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 2.89 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 1.97 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 2.85 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 7.04 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 3.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rpa-lr (269 of 408) done in 18.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 2.71 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 0.77 sec) TMC_prot_reorder.inp 4.776191085 OK ( 1.17 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 0.79 sec) TMC_PT.inp 0.5502905115 OK ( 0.78 sec) TMC_NPT.inp 4.418352709 OK ( 0.91 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 1.58 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 3.13 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 2.79 sec) TMC_sub_box.inp - OK ( 1.57 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 1.57 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 1.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/TMC/regtest (270 of 408) done in 19.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.95 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.02 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.84 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.75 sec) H2-big-nimages.inp -27.80842206 OK ( 1.18 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.16 sec) H2O_grad_gpw.inp -16.99004922 OK ( 13.34 sec) H2O-6.inp -17.14603642 OK ( 1.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rma (271 of 408) done in 22.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 1.79 sec) c8_broy.inp -43.77621009 OK ( 3.38 sec) c8_broy_gop.inp -44.22132785 OK ( 5.82 sec) c8_broy_gapw.inp -41.31719461 OK ( 2.58 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 5.36 sec) Ne_nlcc_md.inp -70.15254024 OK ( 7.21 sec) c8_broy_elpa.inp -43.77621009 OK ( 2.03 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 4.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-6-4 (272 of 408) done in 32.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 1.94 sec) HeH-cdft-newton-fd1.inp -2.432124885 OK ( 6.53 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 4.82 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 7.44 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 5.78 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 7.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-4-3 (273 of 408) done in 34.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 2.66 sec) dftd2_t1.inp -0.002910714182 OK ( 1.65 sec) dftd2_t2.inp -8.58060151e-06 OK ( 1.59 sec) dftd2_t3.inp -0.0001316583087 OK ( 1.49 sec) dftd2_t4.inp -0.0278560736 OK ( 2.70 sec) dftd3_t1.inp -0.001476851988 OK ( 1.47 sec) dftd3_t2.inp -6.284604445e-05 OK ( 1.31 sec) dftd3_t3.inp -0.000215884852 OK ( 1.50 sec) dftd3src1.inp -0.02610167828 OK ( 4.46 sec) dftd3src2.inp -0.0119047261 OK ( 8.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-vdw-corr-1 (274 of 408) done in 27.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 2.02 sec) HeH-cdft-newton-fd1backward.inp -2.800993546 OK ( 1.95 sec) HeH-cdft-newton-fd2.inp -2.713197455 OK ( 4.25 sec) HeH-cdft-newton-fd1central.inp -2.763575779 OK ( 4.95 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448526841 OK ( 6.75 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 3.34 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 7.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-4-2 (275 of 408) done in 30.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 9.00 sec) regtest-Ar-T.inp 20.83152908 OK ( 5.49 sec) regtest-Ne-S.inp 45.22846372 OK ( 6.65 sec) regtest-Ne-PPs-GAPW.inp 148.0452223 OK ( 11.11 sec) regtest-Ar-re-S.inp 239.8061901 OK ( 5.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-soc (276 of 408) done in 37.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 3.90 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 4.63 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 5.04 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 3.47 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 5.00 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 3.41 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 4.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-2 (277 of 408) done in 29.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 4.68 sec) CO_xastpxhh.inp -103.602119 OK ( 7.74 sec) CO_xastpval.inp -113.2755519 OK ( 1.67 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 4.75 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 5.48 sec) CO_xes_core0.5.inp -103.5126689 OK ( 6.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-3 (278 of 408) done in 30.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 5.73 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 4.90 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 5.37 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 8.31 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 4.58 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 5.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-qps (279 of 408) done in 34.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 3.17 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 2.87 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 3.62 sec) vib-mixed.inp:Vib_frc_const 0.184127 OK ( 3.62 sec) dip-mixed.inp -17.24850633 OK ( 1.70 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 11.18 sec) vib-int-mixed.inp:Vib_frc_const 0.206952 OK ( 11.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-1-vib (280 of 408) done in 37.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 1.93 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 3.03 sec) water_colv_excl_mm.inp -12.80717763 OK ( 4.09 sec) water_colv_excl_qm.inp -12.80780864 OK ( 4.16 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 3.07 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 2.89 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 2.35 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 3.49 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 4.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/SE/regtest_2 (281 of 408) done in 29.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 10.22 sec) bn.inp -50.59995923 OK ( 6.13 sec) BNH2-sheet.inp -13.64184838 OK ( 5.02 sec) FH-chain.strong.inp -98.6388508 OK ( 3.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-strong (282 of 408) done in 24.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 4.42 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 3.03 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 15.29 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 9.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-gapw (283 of 408) done in 32.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 2.61 sec) He+-noconstraint.inp -2.050079345 OK ( 1.54 sec) H-noconstraint.inp -0.4573446578 OK ( 3.88 sec) HeH-cdft-1.inp 1.200733562 OK ( 2.00 sec) HeH-cdft-2.inp 1.599542797 OK ( 1.96 sec) HeH-cdft-3.inp 1.415849431 OK ( 1.46 sec) HeH-cdft-4.inp 1.707100731 OK ( 2.42 sec) HeH-cdft-9.inp - OK ( 1.61 sec) HeH-cdft-5.inp 0.1451730893 OK ( 2.05 sec) HeH-cdft-6.inp 0.1451730893 OK ( 1.89 sec) HeH-cdft-7.inp 0.1451730893 OK ( 2.57 sec) HeH-cdft-8.inp 1.415849431 OK ( 1.74 sec) HeH-cdft-10.inp - OK ( 1.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-2 (284 of 408) done in 27.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 2.88 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 3.74 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 3.77 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 6.40 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 2.49 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 1.97 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 2.32 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 1.65 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 1.57 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 1.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dm-ls-scf-2 (285 of 408) done in 28.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 3.88 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 2.03 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 1.83 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 1.94 sec) o2_ot_refine_1.inp -31.64514797 OK ( 4.03 sec) o2_ot_refine_2.inp -31.4799628 OK ( 3.98 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 2.49 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 2.21 sec) ethylene_l1_loc.inp 40.6360164 OK ( 1.74 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 2.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-refine (286 of 408) done in 26.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 5.25 sec) Si_bulk8-2.inp -31.29782164 OK ( 5.52 sec) Si_bulk8-3.inp -31.29782164 OK ( 3.80 sec) Si_bulk8-4.inp -31.29782164 OK ( 4.93 sec) Si_bulk8-5.inp -31.29782164 OK ( 4.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-dft-filtermat (287 of 408) done in 23.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-loc_powf run.inp 94.87436555 OK ( 23.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-loc_powf (288 of 408) done in 23.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622658 OK ( 6.00 sec) opt_basis_O_auto_gen.inp -0.09700205038 OK ( 7.19 sec) opt_basis_O_num_func.inp -0.0970660721 OK ( 6.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-mp2-opt (289 of 408) done in 19.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 3.13 sec) water-cdft-1.inp 7.980507208 OK ( 1.25 sec) water-cdft-2.inp 7.980507208 OK ( 1.45 sec) water-cdft-3.inp 7.980507208 OK ( 1.48 sec) water-cdft-4.inp 7.980507208 OK ( 1.42 sec) water-cdft-5.inp 7.980507208 OK ( 1.27 sec) water-cdft-6.inp 7.980507208 OK ( 1.72 sec) water-cdft-9.inp 9.993315307 OK ( 4.37 sec) water-cdft-7.inp 7.895327943 OK ( 1.98 sec) water-cdft-8.inp 7.980463707 OK ( 1.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-1 (290 of 408) done in 19.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-8 G87.inp -1.45433971 OK ( 3.04 sec) G87_2.inp -1.45433971 OK ( 3.01 sec) G96.inp -1.369749662 OK ( 3.03 sec) G96_ei_scale.inp -1.457680673 OK ( 2.47 sec) water.inp -2.176717912e-05 OK ( 1.94 sec) water_vel.inp 0.0003269551419 OK ( 1.71 sec) water_2.inp 0.002109871169 OK ( 1.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-8 (291 of 408) done in 16.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 3.02 sec) wfn_ex2.inp -636.1263536 OK ( 3.33 sec) wfn_ex3.inp -636.1263536 OK ( 3.67 sec) wfn_ex4.inp -636.1263536 OK ( 3.23 sec) H2O-4.inp -636.0429871 OK ( 6.31 sec) LiH.inp 102436.8588 OK ( 2.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-3 (292 of 408) done in 22.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 1.66 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 1.51 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 1.23 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 1.65 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 1.38 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 1.17 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 1.51 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 1.41 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 1.08 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 1.42 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 1.76 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 1.20 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 1.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-9 (293 of 408) done in 18.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 5.60 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 4.12 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 6.24 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 2.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-lr (294 of 408) done in 18.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 4.82 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 5.60 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 3.80 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 6.32 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-image (295 of 408) done in 22.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 3.82 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 3.24 sec) hBN_gapw_ovlp.inp -86.21359974 OK ( 2.59 sec) hBN_gapw_tc.inp -77.58814416 OK ( 3.07 sec) hBN_gapw_mix_cl_tc.inp -81.58088408 OK ( 3.81 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 2.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-hfx-ri (296 of 408) done in 18.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST/libvori test_01.inp - OK ( 6.02 sec) test_02.inp - OK ( 8.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST/libvori (297 of 408) done in 14.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213707 OK ( 2.56 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 2.56 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 2.36 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 2.07 sec) c8_kerker.inp -44.11857063 OK ( 1.24 sec) c8_pmix.inp -43.56688834 OK ( 1.22 sec) c8_pmix_gapw.inp -41.11266625 OK ( 1.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gpw-6-3 (298 of 408) done in 13.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 2.07 sec) H2S-e2.inp -11.30826685 OK ( 1.86 sec) H2S-e3.inp -11.30821434 OK ( 2.45 sec) H2S-e4.inp -11.3081816 OK ( 5.38 sec) H2O-e1.inp -17.16408671 OK ( 1.78 sec) H2O-e2.inp -17.16377544 OK ( 1.37 sec) H2O-e3.inp -17.16475812 OK ( 1.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-ext (299 of 408) done in 16.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 1.17 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.49 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 2.36 sec) H2-big-nimages.inp -27.80842206 OK ( 1.62 sec) H2O_grad_gpw.inp -16.99004922 OK ( 6.62 sec) H2O-6.inp -17.14603642 OK ( 1.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rma-3D (300 of 408) done in 14.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 1.19 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 1.12 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 1.24 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 1.23 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 1.25 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 1.31 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 1.15 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 1.38 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 1.13 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 1.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 1.05 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 1.25 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-11 (301 of 408) done in 15.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 9.36 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 6.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-grad-numer (302 of 408) done in 16.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 1.35 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 1.54 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 2.05 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 1.90 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 1.72 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 1.42 sec) o2_ot_refine_3.inp -31.79349541 OK ( 1.33 sec) o2_ot_refine_4.inp -31.75046269 OK ( 1.47 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 1.05 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 1.11 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.99 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 1.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ot-refine-3 (303 of 408) done in 17.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 2.57 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 2.80 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.84 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 2.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-water (304 of 408) done in 10.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 2.56 sec) H2O-chi-gpw-2.inp 212.696 OK ( 2.40 sec) O2-uks-chi-gpw-1.inp 102.367 OK ( 5.42 sec) O2-uks-chi-gpw-2.inp 102.401 OK ( 5.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-chi-1 (305 of 408) done in 16.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 6.45 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 7.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sccs-1 (306 of 408) done in 14.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 2.22 sec) 2gly_IT-NEB-CV.inp -1.787452876 OK ( 3.20 sec) 2gly_IT-NEB-CV-res.inp -1.798249356 OK ( 1.83 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 4.68 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.845099 OK ( 4.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-4 (307 of 408) done in 15.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121339.7204 OK ( 7.71 sec) CH_grad_admm_numerical.inp -125961.6186 OK ( 7.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-admm-stress-numer (308 of 408) done in 15.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 1.69 sec) langevin_regions-2.inp -34.29678092 OK ( 2.05 sec) langevin_regions-3.inp -34.28350497 OK ( 1.71 sec) langevin_regions-4.inp -34.2872733 OK ( 1.72 sec) langevin_regions-5.inp -34.36743843 OK ( 2.99 sec) langevin_regions-6.inp -34.36335813 OK ( 2.48 sec) langevin_regions-7.inp -34.3740412 OK ( 2.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-md-lgvregion (309 of 408) done in 14.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FARMING/regtest-1 farming-1.inp - OK ( 2.36 sec) farming-2.inp - OK ( 2.35 sec) farming-3.inp - OK ( 1.44 sec) farming-4.inp - OK ( 2.50 sec) farming-5.inp - OK ( 1.76 sec) farming-6.inp - OK ( 1.34 sec) farming-7.inp - OK ( 2.10 sec) farming-8.inp - OK ( 1.54 sec) farming-9.inp - OK ( 0.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FARMING/regtest-1 (310 of 408) done in 16.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 2.89 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.97 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 2.41 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.95 sec) acn-qmmm-re.inp -14.78831975 OK ( 1.94 sec) acn-conn-1.inp -291.8827795 OK ( 2.55 sec) wat_nacl.inp -16.69150388 OK ( 3.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-4 (311 of 408) done in 17.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 5.80 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 9.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sccs-3 (312 of 408) done in 15.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 4.84 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 5.25 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 5.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-laplace-mp2 (313 of 408) done in 16.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 1.77 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 2.22 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 4.27 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 2.21 sec) RPA_AXK_CH3.inp -7.177446612 OK ( 5.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa-exchange (314 of 408) done in 15.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 5.71 sec) CH_tpss_mp2.inp -7.570243535 OK ( 8.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-numer-meta (315 of 408) done in 14.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 1.80 sec) HeH-cdft-secant.inp -2.433801614 OK ( 3.56 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 4.56 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 3.81 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 2.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-4-1 (316 of 408) done in 16.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 6.40 sec) CH_pbe_mp2.inp -7.566477297 OK ( 6.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-numer (317 of 408) done in 12.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 9.66 sec) NO2-EPR-2.inp -0.00132302 OK ( 3.33 sec) NO2-EPR-3.inp -0.001235 OK ( 4.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-epr-2 (318 of 408) done in 17.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 8.19 sec) water_xTB_2.inp 0.186821 OK ( 8.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/xTB/regtest-stda (319 of 408) done in 17.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 7.78 sec) Si-nlmos.inp 118.5296582 OK ( 5.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nlmo (320 of 408) done in 13.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 2.65 sec) H2O-ADMM2.inp -16.71855685 OK ( 2.46 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 3.13 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 1.63 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 2.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-admm-type (321 of 408) done in 11.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 5.28 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 3.32 sec) H2O-B2P3LYP.inp -17.03098229 OK ( 2.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rs-dhft (322 of 408) done in 10.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 6.02 sec) H2O-02.inp -17.15709736 OK ( 4.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-2 (323 of 408) done in 10.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 3.67 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 2.02 sec) H2O-vg.inp -17.17816523 OK ( 2.16 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 2.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-4 (324 of 408) done in 10.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 2.47 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 1.19 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 1.67 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 1.25 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 1.22 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 1.15 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-hirshfeld-2 (325 of 408) done in 9.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 5.15 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 5.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-4 (326 of 408) done in 11.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 1.98 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.47 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 2.42 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 1.64 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 1.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-all-electron (327 of 408) done in 9.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 1.28 sec) H2O-sl.inp -16.68704759 OK ( 1.67 sec) H2O-lsd-c.inp -16.68704759 OK ( 1.38 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.49 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.37 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hfx-2 (328 of 408) done in 9.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 3.35 sec) CH_tpss_mp2.inp -7.008734724 OK ( 5.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-meta (329 of 408) done in 8.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 2.72 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.78 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FE/regtest-1 (330 of 408) done in 8.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 3.07 sec) CH_br89_mp2.inp -6.993666589 OK ( 5.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad-laplace (331 of 408) done in 8.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.17 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 5.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-corr_dipm (332 of 408) done in 7.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 3.75 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 3.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sos-mp2-lr (333 of 408) done in 7.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 3.45 sec) CH3_GPW.inp -7.299545357 OK ( 4.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-3 (334 of 408) done in 7.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 3.99 sec) CH2O_s1.inp 0.00464871385 OK ( 4.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda (335 of 408) done in 8.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 1.22 sec) NO2-ROKS.inp -203.7783357 OK ( 1.78 sec) C-levelshift.inp -37.44694658 OK ( 1.27 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.17 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 1.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gapw-2 (336 of 408) done in 7.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.59 sec) He+-noconstraint.inp -2.050079345 OK ( 1.02 sec) H-noconstraint.inp -0.4573446578 OK ( 0.95 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.94 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.90 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.91 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-hirshfeld (337 of 408) done in 7.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.43 sec) test_gal21.inp -2.729695005 OK ( 2.36 sec) test_npt_ia.inp 3.35 OK ( 1.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-16 (338 of 408) done in 4.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 3.05 sec) CH_pbe_mp2.inp -7.494305861 OK ( 4.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-grad (339 of 408) done in 7.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force-4 h2o_v01.inp:Vib_freq 402.001461 OK ( 8.14 sec) h2o_v01.inp:Vib_frc_const 0.006556 OK ( 8.14 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-stda-force-4 (340 of 408) done in 16.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 5.80 sec) acid_water_meta.inp -79.84585656 OK ( 1.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-meta (341 of 408) done in 7.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.62 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 1.14 sec) H2-rtp.inp -0.9022396835 OK ( 1.33 sec) H2-emd.inp -0.9022400194 OK ( 1.45 sec) H2plus-emd-1.inp -0.650541654 OK ( 1.17 sec) H2plus-emd.inp -0.6404551279 OK ( 1.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtp-1 (342 of 408) done in 8.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 6.07 sec) bn1.inp 27 OK ( 1.08 sec) ch1.inp -12.18193778 OK ( 0.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-kp-3 (343 of 408) done in 8.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 1.05 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 1.01 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 1.10 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 1.05 sec) h2o_pbe_t1.inp -16.96729858 OK ( 1.05 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 1.03 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 1.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mom-1 (344 of 408) done in 7.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 3.20 sec) Li.inp -7.442887464 OK ( 3.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-mp2-1 (345 of 408) done in 6.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.22 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 1.13 sec) 2gly_DIIS-SD-NEB.inp -0.9269735245 OK ( 0.98 sec) 2gly_DIIS-SD-2.inp -1.064907762 OK ( 1.14 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 1.18 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 1.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-2 (346 of 408) done in 6.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 2.47 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 4.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-3 (347 of 408) done in 6.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.92 sec) TMC_ana_density.inp 0.139659294 OK ( 0.76 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 0.74 sec) TMC_ana_dip_cl.inp - OK ( 0.77 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 0.79 sec) TMC_ana_all.inp 0.7681257138 OK ( 0.80 sec) TMC_ana_extend_trajectory.inp - OK ( 0.93 sec) TMC_ana_restart.inp 0.7576606992 OK ( 0.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/TMC/regtest_ana_post_proc (348 of 408) done in 6.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 1.63 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.69 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.77 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-hybrid-1 (349 of 408) done in 6.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.21 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 1.33 sec) no-gapw-issc-1.inp 241.1487815 OK ( 1.36 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.95 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 1.18 sec) he-polar-1.inp 13.6258 OK ( 1.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-spin-spin-1 (350 of 408) done in 7.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534623 OK ( 3.63 sec) H2O_B2PLYP.inp -76.29487275 OK ( 2.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-1 (351 of 408) done in 6.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 1.82 sec) CH3.inp -7.292329551 OK ( 2.30 sec) CH3_svd.inp -7.292329551 OK ( 2.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-laplace-mp2-cubic (352 of 408) done in 6.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 1.29 sec) H2-ref.inp -1.118368934 OK ( 1.18 sec) opt-1.inp -455.31086 OK ( 1.98 sec) opt-2.inp -539.0414 OK ( 1.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-optbas (353 of 408) done in 6.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 6.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-almo-eda (354 of 408) done in 6.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 3.85 sec) RI_RPA_RSE_H2_minus_chol_off.inp -0.7048410834 OK ( 5.73 sec) Cubic_RPA_RSE_H2.inp -1.169521792 OK ( 1.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ri-rpa-rse (355 of 408) done in 11.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 3.76 sec) input_shell.inp -179.0211518 OK ( 3.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-shell-pol (356 of 408) done in 7.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 2.72 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 2.06 sec) no-gapw-nics.inp 16506.9 OK ( 1.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-3 (357 of 408) done in 6.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.52 sec) HeH-cdft-state-1.inp 0.04840644453 OK ( 1.84 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 1.72 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 1.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-3-1 (358 of 408) done in 6.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 1.09 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.93 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.95 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.92 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 1.01 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 1.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-pao-3 (359 of 408) done in 5.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 255423.9949 OK ( 2.25 sec) CH3_br89_mp2_numer.inp -20360.81345 OK ( 2.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-numer-laplace (360 of 408) done in 4.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 2.06 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 2.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FE/regtest-3 (361 of 408) done in 4.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as h2o.inp -17.12434837 OK ( 1.44 sec) be.inp -14.49107601 OK ( 3.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-as (362 of 408) done in 5.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 2.52 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 2.73 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-2 (363 of 408) done in 5.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 5.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sccs-2 (364 of 408) done in 5.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.98 sec) CH3OH_periodic.inp 2.456029 OK ( 1.01 sec) graphite.inp -1.073313 OK ( 1.03 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.09 sec) graphite_REPEAT.inp 0.006058 OK ( 1.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-properties/resp (365 of 408) done in 5.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 3.72 sec) h2o_f02.inp -17.14073254 OK ( 4.83 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 2.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-tddfpt-prop (366 of 408) done in 11.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254847.5769 OK ( 2.07 sec) CH3_tpss_mp2_numer.inp -19788.03939 OK ( 2.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-numer-meta (367 of 408) done in 4.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.24 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.22 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.21 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 1.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-1 (368 of 408) done in 4.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-negf-2 H28_k.inp - OK ( 5.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-negf-2 (369 of 408) done in 5.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-elpa-qr si128-elpa.inp 0.2415004852 OK ( 1.44 sec) si128-elpa-qr.inp 0.2415004852 OK ( 1.48 sec) si128-elpa-qr-unsafe.inp 0.2415004852 OK ( 1.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-elpa-qr (370 of 408) done in 4.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.543976 OK ( 1.75 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 2.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-numer (371 of 408) done in 3.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-negf-1 H28.inp - OK ( 6.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-negf-1 (372 of 408) done in 6.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.91 sec) H-0.inp -0.3192583848 OK ( 0.80 sec) H2-0.inp -0.9932808812 OK ( 0.84 sec) H2.inp -0.03730516777 OK ( 0.84 sec) H2O-MNDO.inp -12.91304835 OK ( 1.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SE/regtest-3-1 (373 of 408) done in 4.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254869.1942 OK ( 1.82 sec) CH3_tpss_mp2_an.inp -25483.05509 OK ( 2.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress-meta (374 of 408) done in 4.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.571276 OK ( 1.45 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 1.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-double-hybrid-stress (375 of 408) done in 3.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.41 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cdft-hirshfeld-3 (376 of 408) done in 2.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.85 sec) LJ10_minhop_2.inp -0.028422123 OK ( 0.83 sec) LJ10_mincrawl_1.inp -0.028422081 OK ( 1.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/SWARM/regtest-glbopt-1 (377 of 408) done in 3.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.91 sec) ch2o_t02.inp 0.7122767748 OK ( 0.94 sec) ch2o_t03.inp 0.7555342178 OK ( 0.97 sec) ch2o_t04.inp 0.7187561347 OK ( 0.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-debug (378 of 408) done in 3.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 2.82 sec) he2_bug_disp.inp 144.732 OK ( 1.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-nmr-2 (379 of 408) done in 4.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.90 sec) tb_d3.inp -5.762887726 OK ( 0.94 sec) tb_d3bj.inp -5.76508212 OK ( 0.93 sec) tb_d2.inp -5.851630529 OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/DFTB/regtest-vdw (380 of 408) done in 3.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/optimize_input/regtest-1 argon-ref.inp - OK ( 0.76 sec) driver.inp 107.2347064 OK ( 1.00 sec) driver-restart.inp 107.6965059 OK ( 1.25 sec) driver-stride.inp 107.2343389 OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/optimize_input/regtest-1 (381 of 408) done in 3.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-linearscaling test-shrt.inp - OK ( 1.03 sec) w3-filter.inp -51.14051793 OK ( 1.07 sec) w3-filter-2.inp -78.3055508 OK ( 0.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-linearscaling (382 of 408) done in 2.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-spgr copper.inp 225 OK ( 1.02 sec) quartz.inp 154 OK ( 1.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-spgr (383 of 408) done in 2.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-field efield.inp - OK ( 0.79 sec) dfield.inp - OK ( 0.80 sec) efield_md.inp 0.003747604587 OK ( 1.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-field (384 of 408) done in 2.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FE/regtest-2 (385 of 408) done in 1.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-iao ch2o.inp - OK ( 1.27 sec) gapw.inp - OK ( 1.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-iao (386 of 408) done in 2.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 1.35 sec) test_wisdom_import.inp -1.088792074 OK ( 1.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-fftw-wisdom (387 of 408) done in 2.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/TAMC/regtest dimer.inp -31.33601076 OK ( 2.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/TAMC/regtest (388 of 408) done in 2.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-spgr zro.inp 14 OK ( 0.80 sec) zro_print_atoms.inp - OK ( 0.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-spgr (389 of 408) done in 1.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.82 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/ATOM/regtest-libxc (390 of 408) done in 1.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-gw-ic-model (391 of 408) done in 2.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS C.inp -5.338630598 OK ( 2.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS (392 of 408) done in 2.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 2.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-sto (393 of 408) done in 2.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 0.97 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 1.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-elpa-2 (394 of 408) done in 2.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 1.16 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 1.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/NEB/regtest-3 (395 of 408) done in 2.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-wfn-restart (396 of 408) done in 0.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-plumed2 water.inp -0.0002587153024 OK ( 0.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-plumed2 (397 of 408) done in 0.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 1.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QMMM/QS/regtest-lrigpw (398 of 408) done in 1.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 1.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-fftw (399 of 408) done in 1.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 1.20 sec) ft1.inp - OK ( 2.46 sec) fl1.inp - OK ( 2.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-harris (400 of 408) done in 6.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 0.88 sec) H2O-6-1stage.inp -17.14603642 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-elpa (401 of 408) done in 1.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-deepmd deepmd_water.inp -17.26675259 OK ( 1.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/Fist/regtest-deepmd (402 of 408) done in 1.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FARMING/regtest-2 farming-1.inp - OK ( 2.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/FARMING/regtest-2 (403 of 408) done in 2.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 0.84 sec) h2o_2.inp -16.41572765 OK ( 0.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-eht-guess (404 of 408) done in 1.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 1.31 sec) Ne_ecp_rks_filename.inp - OK ( 1.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-trexio-2 (405 of 408) done in 2.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-trexio diamond_kp_rks.inp - OK ( 2.92 sec) h2o_pbc_uks_cart.inp - OK ( 1.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-trexio (406 of 408) done in 4.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 1.10 sec) H2O-cneo-all.inp -75.79965996 OK ( 1.03 sec) H2O-cneo-gth.inp -17.07942645 OK ( 1.02 sec) Mu2S-cneo.inp -11.07849418 OK ( 1.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-cneo (407 of 408) done in 4.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtbse-gxac h2_pade_ft.inp 118.95743 OK ( 8.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-rtbse-gxac (408 of 408) done in 8.30 sec ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/LIBTEST/dbcsr_io_1.inp.out MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907776 131907776 131907776 131907776 MEMORY| MemFree 105443208 105443208 105443208 105443208 MEMORY| Buffers 3474504 3474504 3474504 3474504 MEMORY| Cached 17377444 17377444 17377444 17377444 MEMORY| Slab 1952344 1952344 1952344 1952344 MEMORY| SReclaimable 1690620 1690620 1690620 1690620 MEMORY| MemLikelyFree 127985776 127985776 127985776 127985776 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| Number of 3D layers SINGLE (U) DBCSR| Use MPI memory allocation F (U) DBCSR| Use RMA algorithm F (U) DBCSR| Use Communication thread T (U) DBCSR| Communication thread load 83 (D) DBCSR| MPI: My process id 0 DBCSR| MPI: Number of processes 2 DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) ******************************************************************************* * PERFORMANCE TESTS * ******************************************************************************* Testing with sizes 340 340 340 min/max block sizes 5 16 transposed? F F checksums 273895.80225356179 273895.80225356179 difference norm 96.489041806061834 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ bug in binary io * * | * * O/| * * /| | * * / \ dbcsr_tests.F:282 * ******************************************************************************* ===== Routine Calling Stack ===== 3 dbcsr_run_tests 2 lib_test 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ls-rtp/H2O-ls-emd-scf-restart.inp.out Total Charge 0.002 !-----------------------------------------------------------------------------! Writing restart DM H2O-ls-EMD-restart_LS_DM_SPIN_RE1_RESTART.dm with checksum: 0.48100965E+02 Writing restart DM H2O-ls-EMD-restart_LS_DM_SPIN_IM1_RESTART.dm with checksum: 0.32526065E-18 MD_VEL| Centre of mass motion (COM) MD_VEL| VCOM [a.u.] -0.0000000005 0.0000000004 -0.0000001246 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.006047 MD| Conserved quantity [hartree] -0.170862271918E+02 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 0.340357 0.340357 MD| Energy drift per atom [K] 0.804573339448E-04 0.000000000000E+00 MD| Potential energy [hartree] -0.170890730192E+02 -0.170890730192E+02 MD| Kinetic energy [hartree] 0.284582735763E-02 0.284582735763E-02 MD| Temperature [K] 299.546711 299.546711 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 348 Lanczos converged: T threshold: 0.100E-07 Est. extremal eigenvalues: 0.432E+01 0.309E-01 Est. condition number : 0.140E+03 Order= 3 NS sqrt iter 1 1.00000000 0.108E+01 0.002 7.614 NS sqrt iter 2 1.00000000 0.715E+00 0.002 10.450 NS sqrt iter 3 1.00000000 0.444E+00 0.002 10.607 NS sqrt iter 4 1.00000000 0.218E+00 0.002 10.529 NS sqrt iter 5 1.00000000 0.386E-01 0.002 10.682 NS sqrt iter 6 1.00000000 0.340E-03 0.002 10.636 NS sqrt iter 7 1.00000000 0.374E-09 0.002 8.177 Symmetrizing Results Final NS sqrt iter 7 1.00000000 0.437E-10 double free or corruption (!prev) Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x144a4cc008a0 in ??? #1 0x144a4cbffa45 in ??? #2 0x144a3bd64c2f in ??? #3 0x144a3bdb202c in ??? #4 0x144a3bd64b85 in ??? #5 0x144a3bd4e872 in ??? #6 0x144a3bd4f1b1 in ??? #7 0x144a3bdbc0d6 in ??? #8 0x144a3bdbddcb in ??? #9 0x144a3bdc0414 in ??? #10 0x144a46ea7e27 in __dbcsr_ptr_util_MOD_mem_dealloc_d at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/data/dbcsr_ptr_util.F:387 #11 0x144a46ea2602 in __dbcsr_data_methods_low_MOD_internal_data_deallocate at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/data/dbcsr_data_methods_low.F:222 #12 0x144a46e9ba74 in __dbcsr_data_methods_MOD_dbcsr_data_release at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/data/dbcsr_data_methods.F:452 #13 0x144a46e8674e in dbcsr_destroy at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/core/dbcsr_methods.F:128 #14 0x144a46e8674e in __dbcsr_methods_MOD_dbcsr_release at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/core/dbcsr_methods.F:97 #15 0x144a46f14394 in __dbcsr_mm_MOD_dbcsr_multiply_generic at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/mm/dbcsr_mm.F:974 #16 0x144a46f25cff in __dbcsr_multiply_api_MOD_dbcsr_multiply_d at /tmp/root/spack-stage/spack-stage-dbcsr-2.9.1-ncavyccd3ep5bizpha5szwc7gbncbitk/spack-src/src/mm/dbcsr_multiply_api.F:96 #17 0x144a5125beac in __ls_matrix_exp_MOD_cp_complex_dbcsr_gemm_3 at /opt/cp2k/src/ls_matrix_exp.F:129 #18 0x144a52a1cfb1 in __rt_make_propagators_MOD_propagate_exp_density at /opt/cp2k/src/emd/rt_make_propagators.F:182 #19 0x144a52a2de03 in __rt_propagation_methods_MOD_propagation_step at /opt/cp2k/src/emd/rt_propagation_methods.F:252 #20 0x144a52e4791b in __integrator_MOD_nve at /opt/cp2k/src/motion/integrator.F:530 #21 0x144a52fc8dd9 in __velocity_verlet_control_MOD_velocity_verlet at /opt/cp2k/src/motion/velocity_verlet_control.F:74 #22 0x144a52ed121f in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:480 #23 0x144a52ed1f21 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #24 0x144a5324e512 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:365 #25 0x144a532531e1 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:936 #26 0x403fd0 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #27 0x40228e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 84329 RUNNING AT 12a65158c439 = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny.inp.out 2 H 2 0.599840 0.400160 3 H 2 0.599987 0.400013 # Total charge 8.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.123 -1.123 2 H 2 1.000 0.438 0.562 3 H 2 1.000 0.438 0.562 Total Charge 0.002 !-----------------------------------------------------------------------------! Writing restart DM H2O-ls-EMD_LS_DM_SPIN_RE1_RESTART.dm with checksum: 0.48100965E+02 Writing restart DM H2O-ls-EMD_LS_DM_SPIN_IM1_RESTART.dm with checksum: 0.10842022E-18 MD_VEL| Centre of mass motion (COM) MD_VEL| VCOM [a.u.] -0.0000000005 0.0000000004 -0.0000001246 MD| *************************************************************************** MD| Step number 1 MD| Time [fs] 0.006047 MD| Conserved quantity [hartree] -0.170862271918E+02 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 1.652700 1.652700 MD| Energy drift per atom [K] 0.804580818494E-04 0.000000000000E+00 MD| Potential energy [hartree] -0.170890730192E+02 -0.170890730192E+02 MD| Kinetic energy [hartree] 0.284582735767E-02 0.284582735767E-02 MD| Temperature [K] 299.546711 299.546711 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 358 Lanczos converged: T threshold: 0.100E-07 Est. extremal eigenvalues: 0.432E+01 0.309E-01 Est. condition number : 0.140E+03 Order= 3 NS sqrt iter 1 1.00000000 0.108E+01 0.002 7.987 NS sqrt iter 2 1.00000000 0.715E+00 0.002 10.626 NS sqrt iter 3 1.00000000 0.444E+00 0.002 10.778 NS sqrt iter 4 1.00000000 0.218E+00 0.002 10.858 NS sqrt iter 5 1.00000000 0.386E-01 0.002 10.792 NS sqrt iter 6 1.00000000 0.340E-03 0.002 10.878 NS sqrt iter 7 1.00000000 0.374E-09 0.002 8.201 Symmetrizing Results Final NS sqrt iter 7 1.00000000 0.437E-10 Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x10e01ef398a0 in ??? #1 0x10e01ef38a45 in ??? #2 0x10e00e09dc2f in ??? #3 0x10e00e0f5b9f in ??? #4 0x10e00e0f83f8 in ??? #5 0x10e00e0f8ee8 in ??? #6 0x10e0240770f4 in __qs_overlap_MOD_build_overlap_matrix_low._omp_fn.0 at /opt/cp2k/src/qs_overlap.F:326 #7 0x10e018a5e575 in ??? #8 0x10e02407c9a0 in build_overlap_matrix_low at /opt/cp2k/src/qs_overlap.F:313 #9 0x10e02407f009 in __qs_overlap_MOD_build_overlap_matrix at /opt/cp2k/src/qs_overlap.F:144 #10 0x10e024d81a9c in __rt_propagation_utils_MOD_calc_s_derivs at /opt/cp2k/src/emd/rt_propagation_utils.F:185 #11 0x10e024d67d1f in __rt_propagation_methods_MOD_propagation_step at /opt/cp2k/src/emd/rt_propagation_methods.F:171 #12 0x10e02518091b in __integrator_MOD_nve at /opt/cp2k/src/motion/integrator.F:530 #13 0x10e025301dd9 in __velocity_verlet_control_MOD_velocity_verlet at /opt/cp2k/src/motion/velocity_verlet_control.F:74 #14 0x10e02520a21f in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:480 #15 0x10e02520af21 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #16 0x10e025587512 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:365 #17 0x10e02558c1e1 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:936 #18 0x403fd0 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #19 0x40228e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 84541 RUNNING AT 12a65158c439 = EXIT CODE: 11 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 11. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-02-18_15-03-26/QS/regtest-ls-rtp/H2O-ls-emd-mcweeny-rt-restart.inp.out !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 7.123 -1.123 2 H 2 1.000 0.438 0.562 3 H 2 1.000 0.438 0.562 Total Charge 0.002 !-----------------------------------------------------------------------------! Writing restart DM H2O-ls-EMD_LS_DM_SPIN_RE1_RESTART.dm with checksum: 0.48100449E+02 Writing restart DM H2O-ls-EMD_LS_DM_SPIN_IM1_RESTART.dm with checksum: 0.00000000E+00 MD_VEL| Centre of mass motion (COM) MD_VEL| VCOM [a.u.] -0.0000000042 0.0000000024 -0.0000003791 MD| *************************************************************************** MD| Step number 3 MD| Time [fs] 0.018142 MD| Conserved quantity [hartree] -0.170862272408E+02 MD| --------------------------------------------------------------------------- MD| Instantaneous Averages MD| CPU time per MD step [s] 0.336055 0.857984 MD| Energy drift per atom [K] -0.507553532699E-02 -0.159789545128E-02 MD| Potential energy [hartree] -0.170890643539E+02 -0.170890686777E+02 MD| Kinetic energy [hartree] 0.283711311642E-02 0.284147019734E-02 MD| Temperature [K] 298.629465 299.088084 MD| *************************************************************************** MD| Estimated peak process memory after this step [MiB] 349 Lanczos converged: T threshold: 0.100E-07 Est. extremal eigenvalues: 0.432E+01 0.309E-01 Est. condition number : 0.140E+03 Order= 3 NS sqrt iter 1 1.00000000 0.108E+01 0.002 8.236 NS sqrt iter 2 1.00000000 0.715E+00 0.002 11.228 NS sqrt iter 3 1.00000000 0.444E+00 0.002 11.099 NS sqrt iter 4 1.00000000 0.218E+00 0.002 11.050 NS sqrt iter 5 1.00000000 0.387E-01 0.002 11.035 NS sqrt iter 6 1.00000000 0.341E-03 0.002 11.332 NS sqrt iter 7 1.00000000 0.376E-09 0.002 8.196 Symmetrizing Results Final NS sqrt iter 7 1.00000000 0.440E-10 munmap_chunk(): invalid pointer Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x1514116288a0 in ??? #1 0x151411627a45 in ??? #2 0x15140078cc2f in ??? #3 0x1514007da02c in ??? #4 0x15140078cb85 in ??? #5 0x151400776872 in ??? #6 0x1514007771b1 in ??? #7 0x1514007e40d6 in ??? #8 0x1514007e436b in ??? #9 0x1514007e8459 in ??? #10 0x1514167681dd in __qs_overlap_MOD_build_overlap_matrix_low._omp_fn.0 at /opt/cp2k/src/qs_overlap.F:479 #11 0x15140b14d575 in ??? #12 0x15141676b9a0 in build_overlap_matrix_low at /opt/cp2k/src/qs_overlap.F:313 #13 0x15141676e009 in __qs_overlap_MOD_build_overlap_matrix at /opt/cp2k/src/qs_overlap.F:144 #14 0x151417470a9c in __rt_propagation_utils_MOD_calc_s_derivs at /opt/cp2k/src/emd/rt_propagation_utils.F:185 #15 0x151417456d1f in __rt_propagation_methods_MOD_propagation_step at /opt/cp2k/src/emd/rt_propagation_methods.F:171 #16 0x15141786f91b in __integrator_MOD_nve at /opt/cp2k/src/motion/integrator.F:530 #17 0x1514179f0dd9 in __velocity_verlet_control_MOD_velocity_verlet at /opt/cp2k/src/motion/velocity_verlet_control.F:74 #18 0x1514178f921f in qs_mol_dyn_low at /opt/cp2k/src/motion/md_run.F:480 #19 0x1514178f9f21 in __md_run_MOD_qs_mol_dyn at /opt/cp2k/src/motion/md_run.F:149 #20 0x151417c76512 in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:365 #21 0x151417c7b1e1 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:936 #22 0x403fd0 in cp2k at /opt/cp2k/src/start/cp2k.F:379 #23 0x40228e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 85080 RUNNING AT 12a65158c439 = EXIT CODE: 6 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Runtime failure with code 6. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=32.20, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=10.22, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=8.61, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.65, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=5.34, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.67, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 4 Number of WRONG tests 0 Number of CORRECT tests 4828 Total number of tests 4832 Summary: correct: 4828 / 4832; failed: 4; 24min Status: FAILED *************************** Testing ended ****************************** The command '/bin/sh -c /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests' returned a non-zero code: 1 Pushing image of last succesful step f0350d629806... done. EndDate: 2026-02-18 15:28:44+00:00