StartDate: 2026-06-28 06:42:44+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 871dbd59fb81fb143cebf295faea999338196109 CommitTime: 2026-06-28 06:48:27 +0200 CommitAuthor: Matthias Krack CommitSubject: Spack: Switch to dbcsr 2.10.0 (#5475) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=871dbd59fb81fb143cebf295faea999338196109 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 420.9MB Step 1/46 : FROM nvidia/cuda:12.9.1-devel-ubuntu24.04 12.9.1-devel-ubuntu24.04: Pulling from nvidia/cuda 32f112e3802c: Pulling fs layer 644e9b203583: Pulling fs layer 02559cd4bc8d: Pulling fs layer 2cd52cbb1ebe: Pulling fs layer 6e8af4fd0a07: Pulling fs layer 15a17189b2df: Pulling fs layer 02cb0e091e33: Pulling fs layer 9c3d619183d2: Pulling fs layer 7f7602a82106: Pulling fs layer 5a2aba542b08: Pulling fs layer 6cb9b761b877: Pulling fs layer 2cd52cbb1ebe: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 9c3d619183d2: Waiting 7f7602a82106: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: Verifying Checksum 02559cd4bc8d: Download complete 6cb9b761b877: Verifying Checksum 6cb9b761b877: Download complete 32f112e3802c: Pull complete 644e9b203583: Pull complete 02559cd4bc8d: Pull complete 2cd52cbb1ebe: Pull complete 6e8af4fd0a07: Pull complete 15a17189b2df: Verifying Checksum 15a17189b2df: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/46 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/46 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/46 : 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 ./tools/build_utils/fypp ./scripts/ ---> f78c9e55429f Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 4765f7a26e24 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run ---> Running in 7061eb07c0da No MPI installation detected. (Ignore this message if a fresh MPI installation is requested.) Toolchain script received the following options: --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-sirius=install --gpu-ver=V100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1163) Installing dependencies and CP2K requires CMake but CMake is not enabled, so a new copy of CMake will be installed first.  Toolchain configuration summary ------------------------------- System specifications: -j = 12 --target-cpu = native --gpu-ver = V100 --mpi-mode = mpich --math-mode = openblas Enabled features: --enable-tsan = no --enable-cuda = yes --enable-gauxc-cutlass = no --enable-hip = no --enable-opencl = no --enable-cray = no Packages to be installed: - cmake - mpich - openblas - fftw - eigen - libint - libxc - libxsmm - libxs - cosma - scalapack - elpa - dbcsr - spfft - spla - gsl - spglib - hdf5 - libvdwxc - sirius - libvori - tblite - pugixml - fmt Packages to be detected from system: - gcc Packages not used: - intel - amd - ninja - openmpi - intelmpi - mkl - acml - gauxc - libxstream - cusolvermp - plumed - libtorch - deepmd - ace - dftd4 - libsmeagol - trexio - libfci - greenx - gmp - mcl With --dry-run option, this script concludes with above report. The setup, toolchain env and conf files are written to /opt/cp2k-toolchain/install. ---> Removed intermediate container 7061eb07c0da ---> 085d8055f9b2 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> f07b25c26b07 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in b865f865b19f ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Step gcc took 0.00 seconds. Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-4.3.0-linux-x86_64.tar.gz -O cmake-4.3.0-linux-x86_64.tar.gz cmake-4.3.0-linux-x86_64.tar.gz: OK Checksum of cmake-4.3.0-linux-x86_64.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-4.3.0 Step cmake took 7.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container b865f865b19f ---> f90ccd713db8 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> ebd32790bbb5 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in a3d2da53e425 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-5.0.1.tar.gz -O mpich-5.0.1.tar.gz mpich-5.0.1.tar.gz: OK Checksum of mpich-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-5.0.1 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/bin Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/lib Found directory /opt/cp2k-toolchain/install/mpich-5.0.1/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-5.0.1/bin/mpifort Step mpich took 601.00 seconds. ---> Removed intermediate container a3d2da53e425 ---> 9027084b7bca Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> c19f13a7fee3 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 98e81cfcc621 ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.33.tar.gz -O OpenBLAS-0.3.33.tar.gz OpenBLAS-0.3.33.tar.gz: OK Checksum of OpenBLAS-0.3.33.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.33 Installing OpenBLAS library for target SKYLAKEX Step openblas took 300.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 98e81cfcc621 ---> 3ecf3261bf99 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> f915b5694325 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 340f1d8767c5 ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.11.tar.gz -O fftw-3.3.11.tar.gz fftw-3.3.11.tar.gz: OK Checksum of fftw-3.3.11.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.11 Step fftw took 165.00 seconds. ==================== Installing Eigen ==================== wget --quiet https://www.cp2k.org/static/downloads/eigen-5.0.1.tar.gz -O eigen-5.0.1.tar.gz eigen-5.0.1.tar.gz: OK Checksum of eigen-5.0.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/eigen-5.0.1 Step eigen took 3.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.13.1-cp2k-lmax-5.tar.xz -O libint-v2.13.1-cp2k-lmax-5.tar.xz libint-v2.13.1-cp2k-lmax-5.tar.xz: OK Checksum of libint-v2.13.1-cp2k-lmax-5.tar.xz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5 Step libint took 531.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 412.00 seconds. Step greenx took 0.00 seconds. ---> Removed intermediate container 340f1d8767c5 ---> 5bd6564c5beb Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 601d7bface5b Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 0426973d76da ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-db07b74.tar.gz -O libxsmm-db07b74.tar.gz libxsmm-db07b74.tar.gz: OK Checksum of libxsmm-db07b74.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-db07b74 Step libxsmm took 21.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://codeload.github.com/hfp/libxs/tar.gz/ee1e6ab -O libxs-ee1e6ab.tar.gz libxs-ee1e6ab.tar.gz: OK Checksum of ee1e6ab Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-ee1e6ab Step libxs took 8.00 seconds. Step libxstream took 0.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.3.tar.gz -O scalapack-2.2.3.tar.gz scalapack-2.2.3.tar.gz: OK Checksum of scalapack-2.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.3 Step scalapack took 50.00 seconds. Step cusolvermp took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.8.4.tar.gz -O COSMA-v2.8.4.tar.gz COSMA-v2.8.4.tar.gz: OK Checksum of COSMA-v2.8.4.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.3.2.tar.gz -O COSTA-v2.3.2.tar.gz COSTA-v2.3.2.tar.gz: OK Checksum of COSTA-v2.3.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.2.tar.gz -O Tiled-MM-v2.3.2.tar.gz Tiled-MM-v2.3.2.tar.gz: OK Checksum of Tiled-MM-v2.3.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.8.4 Step cosma took 65.00 seconds. ---> Removed intermediate container 0426973d76da ---> ce4fe6ce5200 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 09af6f900d2c Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in d8eb5736b9be ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2026.02.001.tar.gz -O elpa-2026.02.001.tar.gz elpa-2026.02.001.tar.gz: OK Checksum of elpa-2026.02.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001 Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia Step elpa took 305.00 seconds. ---> Removed intermediate container d8eb5736b9be ---> 7f08adb0f5bf Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> e7795a227b41 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in b10bb1c0527d ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 74.00 seconds. Step plumed took 0.00 seconds. Step libtorch took 0.00 seconds. Step gauxc took 0.00 seconds. Step deepmd took 0.00 seconds. Step ace took 0.00 seconds. ---> Removed intermediate container b10bb1c0527d ---> 021f966d3af8 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 2b270aaaed6f Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 679e5d8f5fc6 ==================== Installing HDF5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-2.1.1.tar.gz -O hdf5-2.1.1.tar.gz hdf5-2.1.1.tar.gz: OK Checksum of hdf5-2.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-2.1.1 Step hdf5 took 127.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.5.0.tar.gz -O libvdwxc-0.5.0.tar.gz libvdwxc-0.5.0.tar.gz: OK Checksum of libvdwxc-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.5.0 Step libvdwxc took 14.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.7.0.tar.gz -O spglib-2.7.0.tar.gz spglib-2.7.0.tar.gz: OK Checksum of spglib-2.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.7.0 Step spglib took 4.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 13.00 seconds. Step libsmeagol took 0.00 seconds. Step libfci took 0.00 seconds. ==================== Installing fmt ==================== wget --quiet https://www.cp2k.org/static/downloads/fmt-12.1.0.zip -O fmt-12.1.0.zip fmt-12.1.0.zip: OK Checksum of fmt-12.1.0.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/fmt-12.1.0 Step fmt took 8.00 seconds. ---> Removed intermediate container 679e5d8f5fc6 ---> e625dc1a0af6 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> efa487c5c68c Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in afaca05e98c0 Step dftd4 took 0.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.6.0.tar.xz -O tblite-0.6.0.tar.xz tblite-0.6.0.tar.xz: OK Checksum of tblite-0.6.0.tar.xz Ok Step tblite took 40.00 seconds. ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 9.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 21.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 23.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.11.1.tar.gz -O SIRIUS-7.11.1.tar.gz SIRIUS-7.11.1.tar.gz: OK Checksum of SIRIUS-7.11.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1 Step sirius took 438.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container afaca05e98c0 ---> a08d3990aa0f Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 9da4fb3e1d21 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 304d5d2e3852 ==================== Installing DBCSR ==================== wget --quiet https://codeload.github.com/cp2k/dbcsr/tar.gz/4d85b72 -O dbcsr-4d85b72.tar.gz dbcsr-4d85b72.tar.gz: OK Checksum of 4d85b72 Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-4d85b72 Step DBCSR took 120.00 seconds. ---> Removed intermediate container 304d5d2e3852 ---> 925f69d3cda3 Step 33/46 : WORKDIR /opt/cp2k ---> Running in be9225dd32a1 ---> Removed intermediate container be9225dd32a1 ---> 595428bf30ea Step 34/46 : COPY ./src ./src ---> 57e0face541f Step 35/46 : COPY ./data ./data ---> 7d42e07b8693 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 741ca5785eb5 Step 37/46 : COPY ./cmake ./cmake ---> 6306f9d9fa7a Step 38/46 : COPY ./CMakeLists.txt . ---> 3a60fdb187eb Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 86951326ca81 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in a2acb3bd50b4 ==================== Building CP2K ==================== -- 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 -- Found MPI_C: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found MPI: TRUE (found version "5.0") found components: CXX C Fortran -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.33 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.1") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- 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-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- mctc-lib: Find installed package -- multicharge: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- toml-f: Find installed package -- s-dftd3: Find installed package -- DFTD4: found version 4.2.0, using v4.2+ API -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- 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. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.33/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/include - Libraries: /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so;/opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware acceleration - Backend: CUDA - GPU architectures: 70 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LibXC - 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 - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.1.1/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.6.0/include;/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - Spglib - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.8s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... failed. [3678/4170] /usr/bin/gfortran -I/opt/cp2k/build/src -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc/mod_files -fPIC -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/cp2k.dir/qmmm_se_energy.F-pp.f -o src/CMakeFiles/cp2k.dir/qmmm_se_energy.F.o [3679/4170] /usr/bin/gfortran -I/opt/cp2k/build/src -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc/mod_files -fPIC -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/cp2k.dir/qs_tddfpt2_stda_types.F-pp.f -o src/CMakeFiles/cp2k.dir/qs_tddfpt2_stda_types.F.o [3680/4170] /usr/bin/gfortran -I/opt/cp2k/build/src -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc/mod_files -fPIC -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/cp2k.dir/qs_tddfpt2_assign.F-pp.f -o src/CMakeFiles/cp2k.dir/qs_tddfpt2_assign.F.o [3681/4170] /usr/bin/gfortran -I/opt/cp2k/build/src -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 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/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lgfortran -lquadmath -lcudadevrt -lcudart_static -lrt -lpthread -ldl && : [4104/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_symlink_library src/libcp2k.so.2026.1 src/libcp2k.so.2026.1 src/libcp2k.so && : [4105/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/aobasis/orbital_transformation_matrices_unittest.F /opt/cp2k/build/src/aobasis/orbital_transformation_matrices_unittest.F [4106/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/common/memory_utilities_unittest.F /opt/cp2k/build/src/common/memory_utilities_unittest.F [4107/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/nequip_unittest.F /opt/cp2k/build/src/nequip_unittest.F [4108/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/start/cp2k.F /opt/cp2k/build/src/start/cp2k.F [4109/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/metadyn_tools/graph.F /opt/cp2k/build/src/metadyn_tools/graph.F [4110/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/common/parallel_rng_types_unittest.F /opt/cp2k/build/src/common/parallel_rng_types_unittest.F [4111/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/motion/xyz2dcd.F /opt/cp2k/build/src/motion/xyz2dcd.F [4112/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/dbt/tas/dbt_tas_unittest.F /opt/cp2k/build/src/dbt/tas/dbt_tas_unittest.F [4113/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/motion/dumpdcd.F /opt/cp2k/build/src/motion/dumpdcd.F [4114/4170] /usr/bin/gfortran -cpp -DCOSMA_WITH_BLAS -DH5_BUILT_AS_DYNAMIC_LIB -DIK=i4 -DLIBXSMM_DEFAULT_CONFIG -DUSING_Libxc -D_FILE_OFFSET_BITS=64 -D_GNU_SOURCE -D_LARGEFILE_SOURCE -D_POSIX_C_SOURCE=200809L -D__BLAS -D__COMPILE_ARCH=\"x86_64\" -D__COMPILE_HOST=\"\" -D__COMPILE_REVISION=\"\" -D__COSMA -D__DATA_DIR=\"/opt/cp2k/share/cp2k/data\" -D__DBCSR_ACC -D__DFTD4 -D__DFTD4_V4_2 -D__ELPA -D__FFTW3 -D__HDF5 -D__LIBINT -D__LIBVDWXC -D__LIBXC -D__LIBXS -D__LIBXSMM -D__MPI_F08 -D__OFFLOAD_CUDA -D__OFFLOAD_GEMM -D__SIRIUS -D__SPLA -D__S_DFTD3 -D__TBLITE -D__parallel -D__SHORT_FILE__=\"common/memory_utilities_unittest.F\" -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include 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-I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -E /opt/cp2k/build/src/motion/xyz2dcd.F -o src/CMakeFiles/xyz2dcd.dir/motion/xyz2dcd.F-pp.f && /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_depends 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-I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -E /opt/cp2k/build/src/common/parallel_rng_types_unittest.F -o src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F-pp.f && /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_depends --tdi=src/CMakeFiles/parallel_rng_types_unittest.dir/FortranDependInfo.json --lang=Fortran --src=src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F-pp.f --out=src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F-pp.f --dep=src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F-pp.f.d --obj=src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F.o --ddi=src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F.o.ddi --src-orig=/opt/cp2k/build/src/common/parallel_rng_types_unittest.F [4127/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/cp2k-bin.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/cp2k-bin.dir/Fortran.dd @src/CMakeFiles/cp2k-bin.dir/Fortran.dd.rsp [4128/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/nequip_unittest.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/nequip_unittest.dir/Fortran.dd @src/CMakeFiles/nequip_unittest.dir/Fortran.dd.rsp [4129/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/common/gemm_square_unittest.F /opt/cp2k/build/src/common/gemm_square_unittest.F [4130/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/pw/realspace_grid_cube_unittest.F /opt/cp2k/build/src/pw/realspace_grid_cube_unittest.F [4131/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/dumpdcd.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/dumpdcd.dir/Fortran.dd @src/CMakeFiles/dumpdcd.dir/Fortran.dd.rsp [4132/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/xyz2dcd.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/xyz2dcd.dir/Fortran.dd @src/CMakeFiles/xyz2dcd.dir/Fortran.dd.rsp [4133/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/dbt/dbt_unittest.F /opt/cp2k/build/src/dbt/dbt_unittest.F [4134/4170] cd /opt/cp2k/build/src && /usr/bin/python3.12 /opt/cp2k/tools/build_utils/fypp --line-numbering --line-marker-format=gfortran5 /opt/cp2k/src/gx_ac_unittest.F /opt/cp2k/build/src/gx_ac_unittest.F [4135/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/parallel_rng_types_unittest.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/parallel_rng_types_unittest.dir/Fortran.dd @src/CMakeFiles/parallel_rng_types_unittest.dir/Fortran.dd.rsp [4136/4170] /usr/bin/gfortran -cpp -DCOSMA_WITH_BLAS -DH5_BUILT_AS_DYNAMIC_LIB -DIK=i4 -DLIBXSMM_DEFAULT_CONFIG -DUSING_Libxc -D_FILE_OFFSET_BITS=64 -D_GNU_SOURCE -D_LARGEFILE_SOURCE -D_POSIX_C_SOURCE=200809L -D__BLAS -D__COMPILE_ARCH=\"x86_64\" -D__COMPILE_HOST=\"\" -D__COMPILE_REVISION=\"\" -D__COSMA -D__DATA_DIR=\"/opt/cp2k/share/cp2k/data\" -D__DBCSR_ACC -D__DFTD4 -D__DFTD4_V4_2 -D__ELPA -D__FFTW3 -D__HDF5 -D__LIBINT -D__LIBVDWXC -D__LIBXC -D__LIBXS -D__LIBXSMM -D__MPI_F08 -D__OFFLOAD_CUDA -D__OFFLOAD_GEMM -D__SIRIUS -D__SPLA -D__S_DFTD3 -D__TBLITE -D__parallel -D__SHORT_FILE__=\"common/gemm_square_unittest.F\" -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -E /opt/cp2k/build/src/common/gemm_square_unittest.F -o src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F-pp.f && /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_depends --tdi=src/CMakeFiles/gemm_square_unittest.dir/FortranDependInfo.json --lang=Fortran --src=src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F-pp.f --out=src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F-pp.f --dep=src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F-pp.f.d --obj=src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F.o --ddi=src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F.o.ddi --src-orig=/opt/cp2k/build/src/common/gemm_square_unittest.F [4137/4170] /usr/bin/gfortran -cpp -DCOSMA_WITH_BLAS -DH5_BUILT_AS_DYNAMIC_LIB -DIK=i4 -DLIBXSMM_DEFAULT_CONFIG -DUSING_Libxc -D_FILE_OFFSET_BITS=64 -D_GNU_SOURCE -D_LARGEFILE_SOURCE -D_POSIX_C_SOURCE=200809L -D__BLAS -D__COMPILE_ARCH=\"x86_64\" -D__COMPILE_HOST=\"\" -D__COMPILE_REVISION=\"\" -D__COSMA -D__DATA_DIR=\"/opt/cp2k/share/cp2k/data\" -D__DBCSR_ACC -D__DFTD4 -D__DFTD4_V4_2 -D__ELPA -D__FFTW3 -D__HDF5 -D__LIBINT -D__LIBVDWXC -D__LIBXC -D__LIBXS -D__LIBXSMM -D__MPI_F08 -D__OFFLOAD_CUDA -D__OFFLOAD_GEMM -D__SIRIUS -D__SPLA -D__S_DFTD3 -D__TBLITE -D__parallel -D__SHORT_FILE__=\"pw/realspace_grid_cube_unittest.F\" -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -E /opt/cp2k/build/src/pw/realspace_grid_cube_unittest.F -o src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F-pp.f && /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_depends --tdi=src/CMakeFiles/realspace_grid_cube_unittest.dir/FortranDependInfo.json --lang=Fortran --src=src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F-pp.f --out=src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F-pp.f --dep=src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F-pp.f.d --obj=src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F.o --ddi=src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F.o.ddi --src-orig=/opt/cp2k/build/src/pw/realspace_grid_cube_unittest.F [4138/4170] /usr/bin/gfortran -cpp -DCOSMA_WITH_BLAS -DH5_BUILT_AS_DYNAMIC_LIB -DIK=i4 -DLIBXSMM_DEFAULT_CONFIG -DUSING_Libxc -D_FILE_OFFSET_BITS=64 -D_GNU_SOURCE -D_LARGEFILE_SOURCE -D_POSIX_C_SOURCE=200809L -D__BLAS -D__COMPILE_ARCH=\"x86_64\" -D__COMPILE_HOST=\"\" -D__COMPILE_REVISION=\"\" -D__COSMA -D__DATA_DIR=\"/opt/cp2k/share/cp2k/data\" -D__DBCSR_ACC -D__DFTD4 -D__DFTD4_V4_2 -D__ELPA -D__FFTW3 -D__HDF5 -D__LIBINT -D__LIBVDWXC -D__LIBXC -D__LIBXS -D__LIBXSMM -D__MPI_F08 -D__OFFLOAD_CUDA -D__OFFLOAD_GEMM -D__SIRIUS -D__SPLA -D__S_DFTD3 -D__TBLITE -D__parallel -D__SHORT_FILE__=\"gx_ac_unittest.F\" -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -E /opt/cp2k/build/src/gx_ac_unittest.F -o src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F-pp.f && /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_depends --tdi=src/CMakeFiles/gx_ac_unittest.dir/FortranDependInfo.json --lang=Fortran --src=src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F-pp.f --out=src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F-pp.f --dep=src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F-pp.f.d --obj=src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F.o --ddi=src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F.o.ddi --src-orig=/opt/cp2k/build/src/gx_ac_unittest.F [4139/4170] /usr/bin/gfortran -cpp -DCOSMA_WITH_BLAS -DH5_BUILT_AS_DYNAMIC_LIB -DIK=i4 -DLIBXSMM_DEFAULT_CONFIG -DUSING_Libxc -D_FILE_OFFSET_BITS=64 -D_GNU_SOURCE -D_LARGEFILE_SOURCE -D_POSIX_C_SOURCE=200809L -D__BLAS -D__COMPILE_ARCH=\"x86_64\" -D__COMPILE_HOST=\"\" -D__COMPILE_REVISION=\"\" -D__COSMA -D__DATA_DIR=\"/opt/cp2k/share/cp2k/data\" -D__DBCSR_ACC -D__DFTD4 -D__DFTD4_V4_2 -D__ELPA -D__FFTW3 -D__HDF5 -D__LIBINT -D__LIBVDWXC -D__LIBXC -D__LIBXS -D__LIBXSMM -D__MPI_F08 -D__OFFLOAD_CUDA -D__OFFLOAD_GEMM -D__SIRIUS -D__SPLA -D__S_DFTD3 -D__TBLITE -D__parallel -D__SHORT_FILE__=\"dbt/dbt_unittest.F\" -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -E /opt/cp2k/build/src/dbt/dbt_unittest.F -o src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F-pp.f && /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_depends --tdi=src/CMakeFiles/dbt_unittest.dir/FortranDependInfo.json --lang=Fortran --src=src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F-pp.f --out=src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F-pp.f --dep=src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F-pp.f.d --obj=src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F.o --ddi=src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F.o.ddi --src-orig=/opt/cp2k/build/src/dbt/dbt_unittest.F [4140/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/realspace_grid_cube_unittest.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/realspace_grid_cube_unittest.dir/Fortran.dd @src/CMakeFiles/realspace_grid_cube_unittest.dir/Fortran.dd.rsp [4141/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/gemm_square_unittest.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/gemm_square_unittest.dir/Fortran.dd @src/CMakeFiles/gemm_square_unittest.dir/Fortran.dd.rsp [4142/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/gx_ac_unittest.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/gx_ac_unittest.dir/Fortran.dd @src/CMakeFiles/gx_ac_unittest.dir/Fortran.dd.rsp [4143/4170] /opt/cp2k-toolchain/install/cmake-4.3.0/bin/cmake -E cmake_ninja_dyndep --tdi=src/CMakeFiles/dbt_unittest.dir/FortranDependInfo.json --lang=Fortran --dd=src/CMakeFiles/dbt_unittest.dir/Fortran.dd @src/CMakeFiles/dbt_unittest.dir/Fortran.dd.rsp [4144/4170] /usr/bin/gfortran -I/opt/cp2k/build/src -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F-pp.f -o src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F.o [4145/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/common -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/memory_utilities_unittest.dir/common/memory_utilities_unittest.F-pp.f -o src/CMakeFiles/memory_utilities_unittest.dir/common/memory_utilities_unittest.F.o [4146/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/pw -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F-pp.f -o src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F.o [4147/4170] : && /usr/bin/g++ -O3 -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/libcp2k_unittest.dir/link.d src/CMakeFiles/libcp2k_unittest.dir/start/libcp2k_unittest.c.o -o bin/libcp2k_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lgfortran -lquadmath && : FAILED: bin/libcp2k_unittest.psmp : && /usr/bin/g++ -O3 -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/libcp2k_unittest.dir/link.d src/CMakeFiles/libcp2k_unittest.dir/start/libcp2k_unittest.c.o -o bin/libcp2k_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lgfortran -lquadmath && : /usr/bin/ld: cannot find -lcudart: No such file or directory collect2: error: ld returned 1 exit status [4148/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/aobasis -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/orbital_transformation_matrices_unittest.dir/aobasis/orbital_transformation_matrices_unittest.F-pp.f -o src/CMakeFiles/orbital_transformation_matrices_unittest.dir/aobasis/orbital_transformation_matrices_unittest.F.o [4149/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/common -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F-pp.f -o src/CMakeFiles/gemm_square_unittest.dir/common/gemm_square_unittest.F.o [4150/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/common -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F-pp.f -o src/CMakeFiles/parallel_rng_types_unittest.dir/common/parallel_rng_types_unittest.F.o [4151/4170] /usr/bin/gfortran -I/opt/cp2k/build/src -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/nequip_unittest.dir/nequip_unittest.F-pp.f -o src/CMakeFiles/nequip_unittest.dir/nequip_unittest.F.o [4152/4170] : && /usr/bin/gfortran -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/gx_ac_unittest.dir/link.d -O3 src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F.o -o bin/gx_ac_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: -lstdc++ src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lstdc++ && : FAILED: bin/gx_ac_unittest.psmp : && /usr/bin/gfortran -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/gx_ac_unittest.dir/link.d -O3 src/CMakeFiles/gx_ac_unittest.dir/gx_ac_unittest.F.o -o bin/gx_ac_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: -lstdc++ src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lstdc++ && : /usr/bin/ld: cannot find -lcudart: No such file or directory collect2: error: ld returned 1 exit status [4153/4170] : && /usr/bin/gfortran -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/realspace_grid_cube_unittest.dir/link.d -O3 src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F.o -o bin/realspace_grid_cube_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: -lstdc++ src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lstdc++ && : FAILED: bin/realspace_grid_cube_unittest.psmp : && /usr/bin/gfortran -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/realspace_grid_cube_unittest.dir/link.d -O3 src/CMakeFiles/realspace_grid_cube_unittest.dir/pw/realspace_grid_cube_unittest.F.o -o bin/realspace_grid_cube_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: -lstdc++ src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lstdc++ && : /usr/bin/ld: cannot find -lcudart: No such file or directory collect2: error: ld returned 1 exit status [4154/4170] : && /usr/bin/gfortran -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/memory_utilities_unittest.dir/link.d -O3 src/CMakeFiles/memory_utilities_unittest.dir/common/memory_utilities_unittest.F.o -o bin/memory_utilities_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: -lstdc++ src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lstdc++ && : FAILED: bin/memory_utilities_unittest.psmp : && /usr/bin/gfortran -Wl,--wrap=_gfortran_runtime_warning_at -Wl,-rpath -Wl,/opt/cp2k-toolchain/install/mpich-5.0.1/lib -Wl,--enable-new-dtags -Wl,--dependency-file=src/CMakeFiles/memory_utilities_unittest.dir/link.d -O3 src/CMakeFiles/memory_utilities_unittest.dir/common/memory_utilities_unittest.F.o -o bin/memory_utilities_unittest.psmp -Wl,-rpath,/opt/cp2k/build/src:/usr/local/cuda-12.9/targets/x86_64-linux/lib: -lstdc++ src/libcp2k.so.2026.1 /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtblite.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libtoml-f.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius.a /opt/cp2k-toolchain/install/sirius-7.11.1/lib/libsirius_cxx.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a /opt/cp2k-toolchain/install/libvdwxc-0.5.0/lib/libvdwxc.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_mpi.a /opt/cp2k-toolchain/install/SpFFT-1.1.1/lib/libspfft.a /opt/cp2k-toolchain/install/gsl-2.8/lib/libgsl.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libs-dftd3.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libdftd4.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmulticharge.a /opt/cp2k-toolchain/install/tblite-0.6.0/lib/libmctc-lib.a -lgfortran -lgcc_s -lgcc -lquadmath -lc -lgcc_s -lgcc -lquadmath -lc /opt/cp2k-toolchain/install/pugixml-1.15/lib/libpugixml.a /opt/cp2k-toolchain/install/fmt-12.1.0/lib/libfmt.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so -lcudart -lcublasLt -lcublas -l:libopenblas.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3_omp.a /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/lib/libspla.a /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma_prefixed_pxgemm.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosma.a /opt/cp2k-toolchain/install/COSMA-2.8.4/lib/libcosta.a /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_f90cstub.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5.so.320.1.1 /opt/cp2k-toolchain/install/hdf5-2.1.1/lib/libhdf5_fortran.so.320.1.1 /opt/cp2k-toolchain/install/dbcsr-4d85b72/lib/libdbcsr.a -lm -ldl /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpicxx.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpifort.so /opt/cp2k-toolchain/install/mpich-5.0.1/lib/libmpi.so /opt/cp2k-toolchain/install/libxs-ee1e6ab/lib/libxs.a /opt/cp2k-toolchain/install/libxsmm-db07b74/lib/libxsmm.a -lm -lrt /usr/lib/gcc/x86_64-linux-gnu/13/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcudart.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublas.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcublasLt.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libculibos.a /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufftw.so /usr/local/cuda-12.9/targets/x86_64-linux/lib/libcufft.so /usr/local/cuda/targets/x86_64-linux/lib/stubs/libcuda.so -ldl /usr/lib/x86_64-linux-gnu/librt.a -lstdc++ && : /usr/bin/ld: cannot find -lcudart: No such file or directory collect2: error: ld returned 1 exit status [4155/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/dbt/tas -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/dbt_tas_unittest.dir/dbt/tas/dbt_tas_unittest.F-pp.f -o src/CMakeFiles/dbt_tas_unittest.dir/dbt/tas/dbt_tas_unittest.F.o [4156/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/start -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/cp2k-bin.dir/start/cp2k.F-pp.f -o src/CMakeFiles/cp2k-bin.dir/start/cp2k.F.o [4157/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/motion -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/xyz2dcd.dir/motion/xyz2dcd.F-pp.f -o src/CMakeFiles/xyz2dcd.dir/motion/xyz2dcd.F.o [4158/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/metadyn_tools -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/graph.dir/metadyn_tools/graph.F-pp.f -o src/CMakeFiles/graph.dir/metadyn_tools/graph.F.o [4159/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/dbt -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F-pp.f -o src/CMakeFiles/dbt_unittest.dir/dbt/dbt_unittest.F.o [4160/4170] /usr/bin/gfortran -I/opt/cp2k/build/src/motion -I/opt/cp2k/src -I/opt/cp2k/build/src -I/opt/cp2k/src/base -I/opt/cp2k/src/common -I/opt/cp2k/src/motion -I/opt/cp2k/src/dbm -I/opt/cp2k/build/src/mod_files -I/opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -I/usr/local/cuda/targets/x86_64-linux/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/mctc-lib/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/dftd4/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/multicharge/GNU-13.3.0 -I/opt/cp2k-toolchain/install/openblas-0.3.33/include -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/tblite/GNU-13.3.0 -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/toml-f/modules -I/opt/cp2k-toolchain/install/tblite-0.6.0/include/s-dftd3/GNU-13.3.0 -I/opt/cp2k-toolchain/install/sirius-7.11.1/include/sirius -I/opt/cp2k-toolchain/install/libxc-7.0.0/include -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 -I/opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001/modules -I/opt/cp2k-toolchain/install/fftw-3.3.11/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include -I/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla -I/opt/cp2k-toolchain/install/mpich-5.0.1/include -I/opt/cp2k-toolchain/install/COSMA-2.8.4/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/include -I/opt/cp2k-toolchain/install/hdf5-2.1.1/mod/shared -I/opt/cp2k-toolchain/install/dbcsr-4d85b72/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include -I/opt/cp2k-toolchain/install/libxs-ee1e6ab/include/libxs -I/opt/cp2k-toolchain/install/libxsmm-db07b74/include -O3 -Jsrc -fPIE -std=f2008 -ffree-form -fimplicit-none -g -fno-omit-frame-pointer -fbacktrace -fallow-argument-mismatch -Wno-deprecated-declarations -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -O3 -march=native -mtune=native -funroll-loops -fopenmp -fopenmp -fpreprocessed -c src/CMakeFiles/dumpdcd.dir/motion/dumpdcd.F-pp.f -o src/CMakeFiles/dumpdcd.dir/motion/dumpdcd.F.o ninja: build stopped: subcommand failed. Summary: Compilation failed Status: FAILED The command '/bin/sh -c ./build_cp2k.sh toolchain_cuda_V100 psmp' returned a non-zero code: 1 Pushing image of last succesful step 86951326ca81... done. EndDate: 2026-06-28 07:59:19+00:00