StartDate: 2026-04-29 10:06:19+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: 80f306345e08e111248f1ce625aa8bcb633f78de CommitTime: 2026-04-29 07:07:37 +0200 CommitAuthor: Matthias Krack CommitSubject: Update spack packages (#5114) #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=80f306345e08e111248f1ce625aa8bcb633f78de 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 413.2MB 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 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 6e8af4fd0a07: Download complete 02cb0e091e33: Download complete 9c3d619183d2: Download complete 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 ---> dd198ffaee8d Step 3/46 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> 73ef028ad9fa Step 4/46 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> b2ee83e57131 Step 5/46 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> b474d38d2b9a Step 6/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 25b5402f6955 Step 7/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> bf209d8b5f58 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> dc112dbc942d Step 9/46 : RUN mkdir scripts ---> Using cache ---> db17cf9a8974 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 ./scripts/ ---> 1548ddbb70a7 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 4e4f1cc66372 Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --dry-run ---> Running in a7fe3a71c4d5 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 --gpu-ver=P100 --dry-run Parsing options and resolving conflicts... WARNING: (./install_cp2k_toolchain.sh, line 1101) Installing one of the packages requires CMake but CMake is not found in system, so a new copy of CMake will be installed first. With --dry-run option, this script concludes with a report. The setup, toolchain env and conf files are written to ./install. System specifications: -j = 12 --target-cpu = native --gpu-ver = P100 --mpi-mode = mpich --math-mode = openblas --enable-tsan = __FALSE__ --enable-cuda = __TRUE__ --enable-hip = __FALSE__ --enable-opencl = __FALSE__ --enable-cray = __FALSE__ List of effective settings after resolving package conflicts: --with-gcc = __SYSTEM__ --with-intel = __DONTUSE__ --with-amd = __DONTUSE__ --with-cmake = __INSTALL__ --with-ninja = __DONTUSE__ --with-mpich = __INSTALL__ --with-openmpi = __DONTUSE__ --with-intelmpi = __DONTUSE__ --with-mkl = __DONTUSE__ --with-acml = __SYSTEM__ --with-openblas = __INSTALL__ --with-fftw = __INSTALL__ --with-libint = __INSTALL__ --with-libxc = __INSTALL__ --with-libxsmm = __INSTALL__ --with-cosma = __INSTALL__ --with-scalapack = __INSTALL__ --with-elpa = __INSTALL__ --with-dbcsr = __INSTALL__ --with-cusolvermp = __DONTUSE__ --with-plumed = __DONTUSE__ --with-spfft = __INSTALL__ --with-spla = __INSTALL__ --with-gsl = __INSTALL__ --with-spglib = __INSTALL__ --with-hdf5 = __INSTALL__ --with-libvdwxc = __INSTALL__ --with-sirius = __INSTALL__ --with-libvori = __INSTALL__ --with-libtorch = __DONTUSE__ --with-deepmd = __DONTUSE__ --with-ace = __DONTUSE__ --with-dftd4 = __DONTUSE__ --with-tblite = __DONTUSE__ --with-pugixml = __INSTALL__ --with-libsmeagol = __DONTUSE__ --with-fmt = __INSTALL__ --with-trexio = __DONTUSE__ --with-greenx = __DONTUSE__ --with-gmp = __DONTUSE__ --with-mcl = __DONTUSE__ ---> Removed intermediate container a7fe3a71c4d5 ---> e40f31d2c2d2 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> cf17b51c247a Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 8eeb683e8672 ==================== 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 Found include directory /usr/include Found lib directory /usr/lib/x86_64-linux-gnu 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 5.00 seconds. Step ninja took 0.00 seconds. ---> Removed intermediate container 8eeb683e8672 ---> b8813492a77e Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 9535b2a4891d Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in ab0395b68e59 ==================== 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 447.00 seconds. ---> Removed intermediate container ab0395b68e59 ---> b636c3b8f3d8 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 55349cf4d1a1 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 24e505bb337d ==================== 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 225.00 seconds. Step gmp took 0.00 seconds. ---> Removed intermediate container 24e505bb337d ---> 6b83763f8b60 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 2e9a4927592a Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 54580d975392 ==================== 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 140.00 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 340.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 ERROR: (./scripts/stage3/install_libxc.sh) failed to download https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 The command '/bin/sh -c ./scripts/stage3/install_stage3.sh && rm -rf ./build' returned a non-zero code: 1 Pushing image of last succesful step 2e9a4927592a... done. Summary: Docker build had non-zero exit status. Status: FAILED EndDate: 2026-04-29 10:33:27+00:00