StartDate: 2025-02-08 06:04:21+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 32c8241825de1fbecfa1a026939ee32753fdfb46 CommitTime: 2025-02-07 22:15:07 +0100 CommitAuthor: Rocco Meli CommitSubject: Enable sirius+libvdwxc builds with CMake and improve Spack environment #################### Building Image cp2k-gromacs #################### Dockerfile: /tools/docker/Dockerfile.test_gromacs Build-Path: / Build-Args: GIT_COMMIT_SHA=32c8241825de1fbecfa1a026939ee32753fdfb46 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 399.5MB Step 1/41 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 5a7813e071bf: Pulling fs layer 5a7813e071bf: Verifying Checksum 5a7813e071bf: Download complete 5a7813e071bf: Pull complete Digest: sha256:72297848456d5d37d1262630108ab308d3e9ec7ed1c3286a32fe09856619a782 Status: Downloaded newer image for ubuntu:24.04 ---> a04dc4851cbc Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> ce6e00f411cf Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 31f4141eddca Step 4/41 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 96ba026218a7 Step 5/41 : RUN mkdir scripts ---> Using cache ---> d9ad09bf8f42 Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 5961d20d2c2f Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> c93f3c09616a Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> c7245b67e711 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> fac4935c970f Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> cc4d3f3528b5 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 48debcf82e95 Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 8b1a7bb3dadd Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> ffae7d9b8d6f Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> be18c08e4c44 Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 607da5526401 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 5f395dcde6b7 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 7572f56aae0f Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> a23f6a9bbf65 Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 6180d41d8d6c Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 3a61d631bd86 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> af0a415f98b3 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 3569d96be7c0 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c746a02a72e1 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> f96e83dbefd4 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> fc32e6119054 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> a079ed6f95de Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 214be15c56ec Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> e4067e852720 Step 29/41 : COPY ./tools/docker/scripts/install_dbcsr.sh ./ ---> 19a847417852 Step 30/41 : RUN ./install_dbcsr.sh toolchain ssmp ---> Running in c7ca628d2ff6 ==================== Installing DBCSR ==================== Removing intermediate container c7ca628d2ff6 ---> a728ba1a287d Step 31/41 : WORKDIR /opt/cp2k ---> Running in 35fd4e8c0e00 Removing intermediate container 35fd4e8c0e00 ---> 0ba50689ddf5 Step 32/41 : COPY ./src ./src ---> e3798229493b Step 33/41 : COPY ./data ./data ---> 2050986d326b Step 34/41 : COPY ./tests ./tests ---> d7e178183f6e Step 35/41 : COPY ./tools/build_utils ./tools/build_utils ---> 6a67df10865d Step 36/41 : COPY ./cmake ./cmake ---> ab2a890fd820 Step 37/41 : COPY ./CMakeLists.txt . ---> 4794d6a915c7 Step 38/41 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_gromacs.sh ./ ---> bdbe676ec1ad Step 39/41 : RUN ./test_gromacs.sh 2>&1 | tee report.log ---> Running in 0cc937493903 ==================== Building CP2K ==================== declare -x CC="/usr/bin/gcc" declare -x CMAKE_PREFIX_PATH="/opt/cp2k-toolchain/install/trexio-2.5.0:/opt/cp2k-toolchain/install/dftd4-3.6.0:/opt/cp2k-toolchain/install/sirius-7.6.1:/opt/cp2k-toolchain/install/SpLA-1.6.1:/opt/cp2k-toolchain/install/SpFFT-1.1.0:/opt/cp2k-toolchain/install/pugixml-1.14:/opt/cp2k-toolchain/install/libsmeagol-1.2:/opt/cp2k-toolchain/install/libvori-220621:/opt/cp2k-toolchain/install/spglib-2.5.0:/opt/cp2k-toolchain/install/libvdwxc-0.4.0:/opt/cp2k-toolchain/install/hdf5-1.14.5:/opt/cp2k-toolchain/install/deepmd-kit-3.0.1:/opt/cp2k-toolchain/install/libtorch-1.12.1:/opt/cp2k-toolchain/install/plumed-2.9.2:/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu:/opt/cp2k-toolchain/install/COSMA-2.6.6:/opt/cp2k-toolchain/install/scalapack-2.2.1:/opt/cp2k-toolchain/install/libgrpp-main-20231225:/opt/cp2k-toolchain/install/libxc-7.0.0:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5:/opt/cp2k-toolchain/install/fftw-3.3.10:/opt/cp2k-toolchain/install/openblas-0.3.28" declare -x COSMA_CFLAGS="-I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include'" declare -x COSMA_CUDA_LDFLAGS="-L'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib'" declare -x COSMA_HIP_LDFLAGS="-L'/opt/cp2k-toolchain/install/COSMA-2.6.6-hip/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-hip/lib'" declare -x COSMA_INCLUDE_DIR="/opt/cp2k-toolchain/install/COSMA-2.6.6/include" declare -x COSMA_LDFLAGS="-L'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib'" declare -x COSMA_LIBS="-lcosma_prefixed_pxgemm -lcosma -lcosta IF_CUDA(-lTiled-MM|)" declare -x COSMA_ROOT="/opt/cp2k-toolchain/install/COSMA-2.6.6" declare -x COSMA_VER="2.6.6" declare -x CP2K_TOOLCHAIN_OPTIONS="--install-all --with-gcc=system --dry-run" declare -x CPATH="/opt/cp2k-toolchain/install/trexio-2.5.0/include:/opt/cp2k-toolchain/install/dftd4-3.6.0/include:/opt/cp2k-toolchain/install/sirius-7.6.1/include/sirius:/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla:/opt/cp2k-toolchain/install/SpFFT-1.1.0/include:/opt/cp2k-toolchain/install/libsmeagol-1.2/include:/opt/cp2k-toolchain/install/spglib-2.5.0/include:/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include:/opt/cp2k-toolchain/install/hdf5-1.14.5/include:/opt/cp2k-toolchain/install/gsl-2.8/include::/opt/cp2k-toolchain/install/COSMA-2.6.6/include:/opt/cp2k-toolchain/install/libxc-7.0.0/include:/opt/cp2k-toolchain/install/fftw-3.3.10/include:/opt/cp2k-toolchain/install/openblas-0.3.28/include:/opt/cp2k-toolchain/install/mpich-4.2.3/include" declare -x CP_CFLAGS=" IF_MPI(-I'/opt/cp2k-toolchain/install/mpich-4.2.3/include'|) -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include IF_MPI(-I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include|) -I/opt/cp2k-toolchain/install/spglib-2.5.0/include IF_MPI(-I/opt/cp2k-toolchain/install/libsmeagol-1.2/include|) -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include/dftd4/GNU-13.3.0' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-13.3.0' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include IF_MPI(-I'/opt/cp2k-toolchain/install/mpich-4.2.3/include'|) -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/COSMA-2.6.6/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include IF_MPI(-I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include|) -I/opt/cp2k-toolchain/install/spglib-2.5.0/include IF_MPI(-I/opt/cp2k-toolchain/install/libsmeagol-1.2/include|) -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include/dftd4/GNU-13.3.0' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-13.3.0' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include" declare -x CP_DFLAGS=" IF_MPI(-D__parallel|) -D__FFTW3 IF_COVERAGE(IF_MPI(|-U__FFTW3)|) IF_MPI(-D__COSMA|) IF_MPI(-D__GSL|) -D__LIBTORCH -D__HDF5 IF_MPI(-D__LIBVDWXC|) -D__SPGLIB -D__LIBVORI IF_MPI(-D__SMEAGOL|) IF_MPI(-D__SPFFT|) IF_HIP(-D__OFFLOAD_GEMM|) IF_CUDA(-D__OFFLOAD_GEMM|) IF_MPI(-D__SPLA|) -D__DFTD4 -D__TREXIO IF_MPI(-D__parallel|) -D__FFTW3 IF_COVERAGE(IF_MPI(|-U__FFTW3)|) IF_MPI(-D__COSMA|) IF_MPI(-D__GSL|) -D__LIBTORCH -D__HDF5 IF_MPI(-D__LIBVDWXC|) -D__SPGLIB -D__LIBVORI IF_MPI(-D__SMEAGOL|) IF_MPI(-D__SPFFT|) IF_HIP(-D__OFFLOAD_GEMM|) IF_CUDA(-D__OFFLOAD_GEMM|) IF_MPI(-D__SPLA|) -D__DFTD4 -D__TREXIO" declare -x CP_LDFLAGS=" IF_MPI(-L'/opt/cp2k-toolchain/install/mpich-4.2.3/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/mpich-4.2.3/lib'|) -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' IF_CUDA(-L'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib'|IF_HIP(-L'/opt/cp2k-toolchain/install/COSMA-2.6.6-hip/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-hip/lib'|-L'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib')) -L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib' -L'/opt/cp2k-toolchain/install/libtorch-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libtorch-1.12.1/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' IF_MPI(-L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib'|) -L'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib' IF_MPI(-L/opt/cp2k-toolchain/install/libsmeagol-1.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/libsmeagol-1.2/lib|) -L'/opt/cp2k-toolchain/install/pugixml-1.14/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/pugixml-1.14/lib' IF_CUDA(-L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda'|-L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib') -L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -L'/opt/cp2k-toolchain/install/dftd4-3.6.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/dftd4-3.6.0/lib' -L'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' IF_MPI(-L'/opt/cp2k-toolchain/install/mpich-4.2.3/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/mpich-4.2.3/lib'|) -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' IF_CUDA(-L'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-cuda/lib'|IF_HIP(-L'/opt/cp2k-toolchain/install/COSMA-2.6.6-hip/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6-hip/lib'|-L'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.6.6/lib')) -L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib' -L'/opt/cp2k-toolchain/install/libtorch-1.12.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libtorch-1.12.1/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' IF_MPI(-L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib'|) -L'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib' IF_MPI(-L/opt/cp2k-toolchain/install/libsmeagol-1.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/libsmeagol-1.2/lib|) -L'/opt/cp2k-toolchain/install/pugixml-1.14/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/pugixml-1.14/lib' IF_CUDA(-L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda'|-L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib') -L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -L'/opt/cp2k-toolchain/install/dftd4-3.6.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/dftd4-3.6.0/lib' -L'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/trexio-2.5.0/lib'" declare -x CP_LIBS="-l:libtrexio.a -ldftd4 -lmstore -lmulticharge -lmctc-lib IF_MPI(-lspla|) IF_MPI(-lspfft|) IF_MPI(-lpugixml|) IF_MPI(-l:libsmeagol.a|) -lsymspg IF_MPI(-lvdwxc|) -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz IF_MPI(-lgsl|) IF_MPI(-lcosma_prefixed_pxgemm -lcosma -lcosta IF_CUDA(-lTiled-MM|)|) IF_MPI(-lfftw3_mpi|) -lfftw3 -lfftw3_omp -l:libtrexio.a -ldftd4 -lmstore -lmulticharge -lmctc-lib IF_MPI(-lspla|) IF_MPI(-lspfft|) IF_MPI(-lpugixml|) IF_MPI(-l:libsmeagol.a|) -lsymspg IF_MPI(-lvdwxc|) -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz IF_MPI(-lgsl|) IF_MPI(-lcosma_prefixed_pxgemm -lcosma -lcosta IF_CUDA(-lTiled-MM|)|) IF_MPI(-lfftw3_mpi|) -lfftw3 -lfftw3_omp IF_MPI(-lmpifort -lmpicxx -lmpi|) -lc10 -ltorch_cpu -ltorch -lvori -lstdc++ IF_MPI(-lmpifort -lmpicxx -lmpi|) -lc10 -ltorch_cpu -ltorch -lvori -lstdc++" declare -x CXX="/usr/bin/g++" declare -x CXXFLAGS=" -I/opt/cp2k-toolchain/install/libtorch-1.12.1/include -I/opt/cp2k-toolchain/install/libtorch-1.12.1/include" declare -x DEEPMD_VER="3.0.1" declare -x DFTD4_CFLAGS="-I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include/dftd4/GNU-13.3.0' -I'/opt/cp2k-toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-13.3.0'" declare -x DFTD4_DFLAGS="-D__DFTD4" declare -x DFTD4_DFTD4="/opt/cp2k-toolchain/install/dftd4-3.6.0/include/dftd4/GNU-13.3.0" declare -x DFTD4_INCLUDE_DIR="/opt/cp2k-toolchain/install/dftd4-3.6.0/include" declare -x DFTD4_LDFLAGS="-L'/opt/cp2k-toolchain/install/dftd4-3.6.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/dftd4-3.6.0/lib'" declare -x DFTD4_LIBDIR="/opt/cp2k-toolchain/install/dftd4-3.6.0/lib" declare -x DFTD4_LIBS="-ldftd4 -lmstore -lmulticharge -lmctc-lib" declare -x DFTD4_MCTC="/opt/cp2k-toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-13.3.0" declare -x DFTD4_ROOT="/opt/cp2k-toolchain/install/dftd4-3.6.0" declare -x DFTD4_VER="3.6.0" declare -x ELPA_ROOT="/opt/cp2k-toolchain/install/elpa-2024.05.001" declare -x ELPA_VER="2024.05.001" declare -x F77="/usr/bin/gfortran" declare -x F90="/usr/bin/gfortran" declare -x FC="/usr/bin/gfortran" declare -x FFTW3_INCLUDES="-I'/opt/cp2k-toolchain/install/fftw-3.3.10/include'" declare -x FFTW3_LIBS="IF_MPI(-lfftw3_mpi|) -lfftw3 -lfftw3_omp" declare -x FFTW3_ROOT="/opt/cp2k-toolchain/install/fftw-3.3.10" declare -x FFTW_CFLAGS="-I'/opt/cp2k-toolchain/install/fftw-3.3.10/include'" declare -x FFTW_LDFLAGS="-L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/fftw-3.3.10/lib'" declare -x FFTW_LIBS="IF_MPI(-lfftw3_mpi|) -lfftw3 -lfftw3_omp" declare -x FFTW_ROOT="/opt/cp2k-toolchain/install/fftw-3.3.10" declare -x FFTW_VER="3.3.10" declare -x GCC_CFLAGS="-I'/usr/include'" declare -x GCC_LDFLAGS="" declare -x GSL_CFLAGS="-I'/opt/cp2k-toolchain/install/gsl-2.8/include'" declare -x GSL_INCLUDE_DIR="/opt/cp2k-toolchain/install/gsl-2.8/include" declare -x GSL_LDFLAGS="-L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib'" declare -x GSL_LIBRARY="-lgsl" declare -x GSL_ROOT="/opt/cp2k-toolchain/install/gsl-2.8" declare -x GSL_VER="2.8" declare -x HDF5_CFLAGS="-I/opt/cp2k-toolchain/install/hdf5-1.14.5/include" declare -x HDF5_HL_LIBRARIES="-l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz" declare -x HDF5_INCLUDE_DIRS="/opt/cp2k-toolchain/install/hdf5-1.14.5/include" declare -x HDF5_LDFLAGS="-L'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.5/lib'" declare -x HDF5_LIBRARIES="-l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz" declare -x HDF5_ROOT="/opt/cp2k-toolchain/install/hdf5-1.14.5" declare -x HDF5_VER="1.14.5" declare -x HOME="/root" declare -x HOSTNAME="0cc937493903" declare -x LD_LIBRARY_PATH="/opt/cp2k-toolchain/install/trexio-2.5.0/lib:/opt/cp2k-toolchain/install/dftd4-3.6.0/lib:/opt/cp2k-toolchain/install/sirius-7.6.1/cuda/lib:/opt/cp2k-toolchain/install/sirius-7.6.1/lib:/opt/cp2k-toolchain/install/SpLA-1.6.1/lib:/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib:/opt/cp2k-toolchain/install/pugixml-1.14/lib:/opt/cp2k-toolchain/install/libsmeagol-1.2/lib:/opt/cp2k-toolchain/install/libvori-220621/lib:/opt/cp2k-toolchain/install/spglib-2.5.0/lib:/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib:/opt/cp2k-toolchain/install/hdf5-1.14.5/lib:/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/lib:/opt/cp2k-toolchain/install/libtorch-1.12.1/lib:/opt/cp2k-toolchain/install/plumed-2.9.2/lib:/opt/cp2k-toolchain/install/gsl-2.8/lib:/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib:/opt/cp2k-toolchain/install/COSMA-2.6.6/lib:/opt/cp2k-toolchain/install/scalapack-2.2.1/lib:/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib:/opt/cp2k-toolchain/install/libgrpp-main-20231225/lib:/opt/cp2k-toolchain/install/libxc-7.0.0/lib:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib:/opt/cp2k-toolchain/install/fftw-3.3.10/lib:/opt/cp2k-toolchain/install/openblas-0.3.28/lib:/opt/cp2k-toolchain/install/mpich-4.2.3/lib" declare -x LD_RUN_PATH="/opt/cp2k-toolchain/install/trexio-2.5.0/lib:/opt/cp2k-toolchain/install/dftd4-3.6.0/lib:/opt/cp2k-toolchain/install/sirius-7.6.1/cuda/lib:/opt/cp2k-toolchain/install/sirius-7.6.1/lib:/opt/cp2k-toolchain/install/SpLA-1.6.1/lib:/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib:/opt/cp2k-toolchain/install/pugixml-1.14/lib:/opt/cp2k-toolchain/install/libsmeagol-1.2/lib:/opt/cp2k-toolchain/install/libvori-220621/lib:/opt/cp2k-toolchain/install/spglib-2.5.0/lib:/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib:/opt/cp2k-toolchain/install/hdf5-1.14.5/lib:/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/lib:/opt/cp2k-toolchain/install/libtorch-1.12.1/lib:/opt/cp2k-toolchain/install/plumed-2.9.2/lib:/opt/cp2k-toolchain/install/gsl-2.8/lib:/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib:/opt/cp2k-toolchain/install/COSMA-2.6.6/lib:/opt/cp2k-toolchain/install/scalapack-2.2.1/lib:/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib:/opt/cp2k-toolchain/install/libgrpp-main-20231225/lib:/opt/cp2k-toolchain/install/libxc-7.0.0/lib:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib:/opt/cp2k-toolchain/install/fftw-3.3.10/lib:/opt/cp2k-toolchain/install/openblas-0.3.28/lib:/opt/cp2k-toolchain/install/mpich-4.2.3/lib" declare -x LIBGRPP_ROOT="/opt/cp2k-toolchain/install/libgrpp-main-20231225" declare -x LIBGRPP_VER="20231225" declare -x LIBINT2_ROOT="/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5" declare -x LIBINT_VER="2.6.0" declare -x LIBRARY_PATH="/opt/cp2k-toolchain/install/trexio-2.5.0/lib:/opt/cp2k-toolchain/install/dftd4-3.6.0/lib:/opt/cp2k-toolchain/install/sirius-7.6.1/cuda/lib:/opt/cp2k-toolchain/install/sirius-7.6.1/lib:/opt/cp2k-toolchain/install/SpLA-1.6.1/lib:/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib:/opt/cp2k-toolchain/install/pugixml-1.14/lib:/opt/cp2k-toolchain/install/libsmeagol-1.2/lib:/opt/cp2k-toolchain/install/libvori-220621/lib:/opt/cp2k-toolchain/install/spglib-2.5.0/lib:/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib:/opt/cp2k-toolchain/install/hdf5-1.14.5/lib:/opt/cp2k-toolchain/install/deepmd-kit-3.0.1/lib:/opt/cp2k-toolchain/install/libtorch-1.12.1/lib:/opt/cp2k-toolchain/install/plumed-2.9.2/lib:/opt/cp2k-toolchain/install/gsl-2.8/lib:/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib:/opt/cp2k-toolchain/install/COSMA-2.6.6/lib:/opt/cp2k-toolchain/install/scalapack-2.2.1/lib:/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib:/opt/cp2k-toolchain/install/libgrpp-main-20231225/lib:/opt/cp2k-toolchain/install/libxc-7.0.0/lib:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib:/opt/cp2k-toolchain/install/fftw-3.3.10/lib:/opt/cp2k-toolchain/install/openblas-0.3.28/lib:/opt/cp2k-toolchain/install/mpich-4.2.3/lib" declare -x LIBSMEAGOL_CFLAGS="-I/opt/cp2k-toolchain/install/libsmeagol-1.2/include" declare -x LIBSMEAGOL_LDFLAGS="-L/opt/cp2k-toolchain/install/libsmeagol-1.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/libsmeagol-1.2/lib" declare -x LIBSMEAGOL_LIBS="-l:libsmeagol.a" declare -x LIBSMEAGOL_ROOT="/opt/cp2k-toolchain/install/libsmeagol-1.2" declare -x LIBSMEAGOL_VER="1.2" declare -x LIBTORCH_VER="1.12.1" declare -x LIBVDWXC_CFLAGS="-I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include" declare -x LIBVDWXC_LDFLAGS="-L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib'" declare -x LIBVDWXC_LIBS="-lvdwxc" declare -x LIBVDWXC_VER="0.4.0" declare -x LIBVORI_LDFLAGS="-L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib'" declare -x LIBVORI_LIBRARY="-lvori" declare -x LIBVORI_LIBS="-lvori -lstdc++" declare -x LIBVORI_ROOT="/opt/cp2k-toolchain/install/libvori-220621" declare -x LIBVORI_VER="220621" declare -x LIBXC_VER="7.0.0" declare -x LIBXSMM_VER="e0c4a2389afba36c453233ad7de07bd92c715bec" declare -x LSAN_OPTIONS="suppressions=/opt/cp2k-toolchain/install/lsan.supp" declare -x MATH_CFLAGS=" -I'/opt/cp2k-toolchain/install/openblas-0.3.28/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.28/include'" declare -x MATH_LDFLAGS=" -L'/opt/cp2k-toolchain/install/openblas-0.3.28/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/openblas-0.3.28/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.28/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/openblas-0.3.28/lib'" declare -x MATH_LIBS=" -l:libopenblas.a -l:libopenblas.a" declare -x MPICC="/opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpicc" declare -x MPICH_CFLAGS="-I'/opt/cp2k-toolchain/install/mpich-4.2.3/include'" declare -x MPICH_LDFLAGS="-L'/opt/cp2k-toolchain/install/mpich-4.2.3/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/mpich-4.2.3/lib'" declare -x MPICH_LIBS="-lmpifort -lmpicxx -lmpi" declare -x MPICXX="/opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpicxx" declare -x MPIEXEC="/opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpiexec" declare -x MPIF77="/opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpifort" declare -x MPIFC="/opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpifort" declare -x MPIFORT="/opt/cp2k-toolchain/install/mpich-4.2.3/bin/mpifort" declare -x MPI_CFLAGS="-I'/opt/cp2k-toolchain/install/mpich-4.2.3/include'" declare -x MPI_LDFLAGS="-L'/opt/cp2k-toolchain/install/mpich-4.2.3/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/mpich-4.2.3/lib'" declare -x MPI_LIBS="-lmpifort -lmpicxx -lmpi" declare -x MPI_MODE="mpich" declare -x OLDPWD="/opt/cp2k" declare -x OPENBLAS_CFLAGS="-I'/opt/cp2k-toolchain/install/openblas-0.3.28/include'" declare -x OPENBLAS_LDFLAGS="-L'/opt/cp2k-toolchain/install/openblas-0.3.28/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/openblas-0.3.28/lib'" declare -x OPENBLAS_LIBS="-l:libopenblas.a" declare -x OPENBLAS_ROOT="/opt/cp2k-toolchain/install/openblas-0.3.28" declare -x OPENBLAS_VER="0.3.28" declare -x PATH="/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/bin:/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/bin:/opt/cp2k-toolchain/install/ninja-v1.12.1/bin:/opt/cp2k-toolchain/install/cmake-3.31.2/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/opt/cp2k-toolchain/install/mpich-4.2.3/bin" declare -x PKG_CONFIG_PATH="/opt/cp2k-toolchain/install/trexio-2.5.0/lib/pkgconfig:/opt/cp2k-toolchain/install/dftd4-3.6.0/lib/pkgconfig:/opt/cp2k-toolchain/install/sirius-7.6.1/lib/pkgconfig:/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/pkgconfig:/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/pkgconfig:/opt/cp2k-toolchain/install/libvori-220621/lib/pkgconfig:/opt/cp2k-toolchain/install/spglib-2.5.0/lib/pkgconfig:/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib/pkgconfig:/opt/cp2k-toolchain/install/hdf5-1.14.5/lib/pkgconfig:/opt/cp2k-toolchain/install/libtorch-1.12.1/lib/pkgconfig:/opt/cp2k-toolchain/install/plumed-2.9.2/lib/pkgconfig:/opt/cp2k-toolchain/install/gsl-2.8/lib/pkgconfig:/opt/cp2k-toolchain/install/gsl-2.8/lib64/pkgconfig:/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/lib/pkgconfig:/opt/cp2k-toolchain/install/scalapack-2.2.1/lib/pkgconfig:/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/pkgconfig:/opt/cp2k-toolchain/install/libgrpp-main-20231225/lib/pkgconfig:/opt/cp2k-toolchain/install/libxc-7.0.0/lib/pkgconfig:/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/pkgconfig:/opt/cp2k-toolchain/install/fftw-3.3.10/lib/pkgconfig:/opt/cp2k-toolchain/install/openblas-0.3.28/lib/pkgconfig:/opt/cp2k-toolchain/install/mpich-4.2.3/lib/pkgconfig:/opt/cp2k-toolchain/install/libgrpp-main-20231225/lib64/pkgconfig:/opt/cp2k-toolchain/install/COSMA-2.6.6/lib/pkgconfig" declare -x PLUMED_VER="2.9.2" declare -x PUGIXML_LDFLAGS="" declare -x PUGIXML_LIBRARY="-lpugixml" declare -x PUGIXML_LIBS="-lpugixml" declare -x PUGIXML_VER="1.14" declare -x PUGIXML_VERSION="ver" declare -x PWD="/opt/cp2k/build" declare -x SCALAPACK_ROOT="/opt/cp2k-toolchain/install/scalapack-2.2.1" declare -x SCALAPACK_VER="2.2.1" declare -x SHLVL="2" declare -x SIRIUS_VER="7.6.1" declare -x SPFFT_CFLAGS="-I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include'" declare -x SPFFT_CUDA_LDFLAGS="-L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib/cuda'" declare -x SPFFT_INCLUDE_DIR="/opt/cp2k-toolchain/install/SpFFT-1.1.0/include" declare -x SPFFT_LDFLAGS="-L'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.0/lib'" declare -x SPFFT_LIBRARY="-lspfft" declare -x SPFFT_LIBS="-lspfft" declare -x SPFFT_VER="1.1.0" declare -x SPGLIB_CFLAGS="-I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include" declare -x SPGLIB_LDFLAGS="-L'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib'" declare -x SPGLIB_VER="2.5.0" declare -x SPLA_CFLAGS="-I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla'" declare -x SPLA_CUDA_LDFLAGS="-L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/cuda' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/cuda'" declare -x SPLA_HIP_LDFLAGS="-L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/hip' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib/hip'" declare -x SPLA_INCLUDE_DIR="/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla" declare -x SPLA_LDFLAGS="-L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib'" declare -x SPLA_LIBRARY="-lspla" declare -x SPLA_LIBS="-lspla" declare -x SPLA_ROOT="/opt/cp2k-toolchain/install/SpLA-1.6.1" declare -x SPLA_VER="1.6.1" declare -x SpFFT_ROOT="/opt/cp2k-toolchain/install/SpFFT-1.1.0" declare -x TREXIO_CFLAGS="-I/opt/cp2k-toolchain/install/trexio-2.5.0/include" declare -x TREXIO_LDFLAGS="-L'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/trexio-2.5.0/lib'" declare -x TREXIO_LIB="-l:libtrexio.a" declare -x TREXIO_VER="2.5.0" declare -x TSANFLAGS="" declare -x TSAN_OPTIONS="suppressions=/opt/cp2k-toolchain/install/tsan.supp" declare -x VDWXC_ROOT="/opt/cp2k-toolchain/install/libvdwxc-0.4.0" declare -x pugixml_ROOT="/opt/cp2k-toolchain/install/pugixml-1.14" -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- 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 "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter fatal: not a git repository (or any of the parent directories): .git -- Checking for module 'openblas' -- Found openblas, version 0.3.28 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.28/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using libxsmm for Small Matrix Multiplication -- 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 -- 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") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.5") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/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-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so -- mctc-lib: Find installed package -- multicharge: Find installed package -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so;-lm;-ldl -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-4.2.3/lib/libmpi.so (found version "4.1") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-4.2.3/lib/libmpicxx.so (found version "4.1") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-4.2.3/lib/libmpifort.so (found version "4.1") -- Found MPI: TRUE (found version "4.1") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-1.12.1/lib/libtorch.so -- Checking for module 'trexio' -- Found trexio, version 2.5.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include -- Setting build type to 'Release' as none was specified. -- 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. Info: /include -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS AND LAPACK - vendor: OpenBLAS - include directories: - libraries: /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so /opt/cp2k-toolchain/install/openblas-0.3.28/lib/libopenblas.so - LibXC - VERSION: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - LIBTORCH - libraries: - HDF5 - version: 1.14.5 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories : /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries : /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - libxsmm - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: :libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;:libxsmmf.a;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - DFTD4 : - include directories: /opt/cp2k-toolchain/install/dftd4-3.6.0/include;/opt/cp2k-toolchain/install/dftd4-3.6.0/include/dftd4/GNU-13.3.0 - libraries: dftd4::dftd4-lib;mctc-lib::mctc-lib;multicharge::multicharge;$<$:OpenMP::OpenMP_Fortran> - DeePMD - libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - libvori - include directories: - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - trexio - include directories: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: /opt/cp2k-toolchain/install/trexio-2.5.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.5/lib/libhdf5.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - SIRIUS - libSMEAGOL - COSMA - SPLA - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED - grpp To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (6.0s) -- Generating done (0.3s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done. Installing CP2K ... done. Run the following commands after a successful CP2K build source /tools/toolchain/install/setup export LD_LIBRARY_PATH=/opt/cp2k/lib:$LD_LIBRARY_PATH export PATH=/opt/cp2k/bin:$PATH A CP2K regression test can be run with tests/do_regtest.py install/ssmp/bin ssmp ========== Installing Dependencies ========== ========== Building Gromacs ========== Cloning Gromacs repository... done. Configuring Gromacs... done. Compiling Gromacs... done. :-) GROMACS - gmx, 2026.0-dev-20250207-8469bad (-: Executable: /opt/gromacs/build/./bin/gmx Data prefix: /opt/gromacs (source tree) Working dir: /opt/gromacs/build Command line: gmx --version GROMACS version: 2026.0-dev-20250207-8469bad GIT SHA1 hash: 8469bad5fa72cdb0a7ba0395cb455f1a72f2a337 Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 128) GPU support: disabled SIMD instructions: AVX2_256 CPU FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 GPU FFT library: none Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/gcc GNU 13.3.0 C compiler flags: -Wno-array-bounds -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wextra -Wno-sign-compare -Wpointer-arith -Wpedantic -Wundef -Werror=stringop-truncation -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/g++ GNU 13.3.0 C++ compiler flags: -Wno-array-bounds -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wall -Wextra -Wpointer-arith -Wmissing-declarations -Wpedantic -Wundef -Wstringop-truncation -Wno-missing-field-initializers -Wno-cast-function-type-strict SHELL:-fopenmp -O3 -DNDEBUG BLAS library: External - detected on the system LAPACK library: External - detected on the system ========== Running Gromacs QM/MM unit test ========== [==========] Running 21 tests from 5 test suites. [----------] Global test environment set-up. [----------] 3 tests from QMMMInputGeneratorTest [ RUN ] QMMMInputGeneratorTest.CanConstruct [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) [----------] 7 tests from QMMMTopologyPreprocessorTest [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct [ OK ] QMMMTopologyPreprocessorTest.CanConstruct (0 ms) [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink NOTE 1 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates. Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 21.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 2 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: NVE simulation with an initial temperature of zero: will use a Verlet buffer of 10%. Check your energy drift! NOTE 3 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 3 NOTEs Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Setting the LD random seed to 2105539543 Generated 10 of the 10 non-bonded parameter combinations Generated 10 of the 10 1-4 parameter combinations Excluding 2 bonded neighbours molecule type 'SOL' Taking velocities from '/opt/gromacs/src/testutils/simulationdatabase/4water.gro', all velocities are zero Analysing residue names: There are: 4 Water residues This run will generate roughly 0 Mb of data [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (2 ms) [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink NOTE 1 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates. Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 21.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 2 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: NVE simulation with an initial temperature of zero: will use a Verlet buffer of 10%. Check your energy drift! NOTE 3 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 3 NOTEs Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Setting the LD random seed to -136708353 Generated 10 of the 10 non-bonded parameter combinations Generated 10 of the 10 1-4 parameter combinations Excluding 2 bonded neighbours molecule type 'SOL' Taking velocities from '/opt/gromacs/src/testutils/simulationdatabase/4water.gro', all velocities are zero Analysing residue names: There are: 4 Water residues This run will generate roughly 0 Mb of data [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink NOTE 1 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates. Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 21.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 2 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: NVE simulation with an initial temperature of zero: will use a Verlet buffer of 10%. Check your energy drift! NOTE 3 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 3 NOTEs Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Setting the LD random seed to -50596881 Generated 10 of the 10 non-bonded parameter combinations Generated 10 of the 10 1-4 parameter combinations Excluding 2 bonded neighbours molecule type 'SOL' Taking velocities from '/opt/gromacs/src/testutils/simulationdatabase/4water.gro', all velocities are zero Analysing residue names: There are: 4 Water residues This run will generate roughly 0 Mb of data [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints NOTE 1 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates. Generating 1-4 interactions: fudge = 0.5 Number of degrees of freedom in T-Coupling group rest is 63.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 2 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: NVE simulation: will use the initial temperature of 129.093 K for determining the Verlet buffer size NOTE 3 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 3 NOTEs Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Setting the LD random seed to 2147122429 Generated 2145 of the 2145 non-bonded parameter combinations Generated 2145 of the 2145 1-4 parameter combinations Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' Taking velocities from '/opt/gromacs/src/testutils/simulationdatabase/alanine_vacuo.gro' Analysing residue names: There are: 3 Protein residues Analysing Protein... Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 129.093 K Calculated rlist for 1x1 atom pair-list as 1.021 nm, buffer size 0.021 nm Set rlist, assuming 4x4 atom pair-list, to 1.013 nm, buffer size 0.013 nm Note that mdrun will redetermine rlist based on the actual pair-list setup This run will generate roughly 0 Mb of data [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (6 ms) [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints NOTE 1 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates. Generating 1-4 interactions: fudge = 0.5 NOTE 2 [file unknown]: You are using constraints on all bonds, whereas the forcefield has been parametrized only with constraints involving hydrogen atoms. We suggest using constraints = h-bonds instead, this will also improve performance. NOTE 3 [file unknown]: For energy conservation with LINCS, lincs_iter should be 2 or larger. Number of degrees of freedom in T-Coupling group rest is 42.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 4 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: NVE simulation: will use the initial temperature of 193.640 K for determining the Verlet buffer size NOTE 5 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 5 NOTEs Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Setting the LD random seed to -1163929010 Generated 2145 of the 2145 non-bonded parameter combinations Generated 2145 of the 2145 1-4 parameter combinations Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' turning all bonds into constraints... Taking velocities from '/opt/gromacs/src/testutils/simulationdatabase/alanine_vacuo.gro' Analysing residue names: There are: 3 Protein residues Analysing Protein... Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 193.64 K Calculated rlist for 1x1 atom pair-list as 1.023 nm, buffer size 0.023 nm Set rlist, assuming 4x4 atom pair-list, to 1.015 nm, buffer size 0.015 nm Note that mdrun will redetermine rlist based on the actual pair-list setup This run will generate roughly 0 Mb of data [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (6 ms) [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites NOTE 1 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: For a correct single-point energy evaluation with nsteps = 0, use continuation = yes to avoid constraining the input coordinates. Number of degrees of freedom in T-Coupling group rest is 45.00 The integrator does not provide a ensemble temperature, there is no system ensemble temperature NOTE 2 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: NVE simulation with an initial temperature of zero: will use a Verlet buffer of 10%. Check your energy drift! NOTE 3 [file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 3 NOTEs Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Reading file /opt/gromacs/build/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2026.0-dev-20250207-8469bad (single precision) Setting the LD random seed to -4508737 Generated 3 of the 6 non-bonded parameter combinations Excluding 3 bonded neighbours molecule type 'VSTEST' Taking velocities from '/opt/gromacs/src/testutils/simulationdatabase/vsite_test.gro', all velocities are zero Cleaning up constraints and constant bonded interactions with virtual sites Analysing residue names: There are: 1 Other residues Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... This run will generate roughly 0 Mb of data [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) [----------] 7 tests from QMMMTopologyPreprocessorTest (22 ms total) [----------] 9 tests from QMMMOptionsTest [ RUN ] QMMMOptionsTest.DefaultParameters [ OK ] QMMMOptionsTest.DefaultParameters (0 ms) [ RUN ] QMMMOptionsTest.OptionSetsActive [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) [ RUN ] QMMMOptionsTest.CP2KInputProcessing [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) [----------] 9 tests from QMMMOptionsTest (0 ms total) [----------] 1 test from QMMMForceProviderTest [ RUN ] QMMMForceProviderTest.CanConstructOrNot [ OK ] QMMMForceProviderTest.CanConstructOrNot (0 ms) [----------] 1 test from QMMMForceProviderTest (0 ms total) [----------] 1 test from QMMMTest [ RUN ] QMMMTest.ForceProviderLackingInputThrows [ OK ] QMMMTest.ForceProviderLackingInputThrows (0 ms) [----------] 1 test from QMMMTest (0 ms total) [----------] Global test environment tear-down [==========] 21 tests from 5 test suites ran. (23 ms total) [ PASSED ] 21 tests. Summary: Gromacs commit 8469bad works fine. Status: OK Removing intermediate container 0cc937493903 ---> a44ef5e7c62c Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in bdbeb35d237b Removing intermediate container bdbeb35d237b ---> b87b5b7a13d8 Step 41/41 : ENTRYPOINT [] ---> Running in 70fb05733bcf Removing intermediate container 70fb05733bcf ---> 3733902fde44 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 3733902fde44 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-gromacs:master Pushing new image... done. #################### Running Image cp2k-gromacs #################### EndDate: 2025-02-08 06:18:16+00:00