StartDate: 2026-05-31 20:55:30+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: a64d610e396e1fe450c6943356f4fb8e298ec022 CommitTime: 2026-05-31 20:17:32 +0200 CommitAuthor: SY Wang CommitSubject: Spack [pace]: Use upstream CMake install rules instead (#5328) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=a64d610e396e1fe450c6943356f4fb8e298ec022 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 420.2MB 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 02cb0e091e33: Waiting 7f7602a82106: Waiting 2cd52cbb1ebe: Waiting 9c3d619183d2: Waiting 6e8af4fd0a07: Waiting 5a2aba542b08: Waiting 6cb9b761b877: Waiting 15a17189b2df: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 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 ---> d8bfc1674c90 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> de928c312410 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 4aed4b85b643 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/ ---> Using cache ---> ce9efe84db60 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> dfc1a5ca7e3f Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=V100 --dry-run ---> Using cache ---> 1bc3916e19c7 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> bbd97369be82 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> fbbd58fb6405 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 9707298b4465 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 10af8edef201 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> cde1e5c7df26 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e634e183ddda Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 90e1d29eaee5 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 456e432c42cd Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 25314ed00994 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 2f32d5fcf1ca Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> f6eb71d2ea73 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 89a999028ecd Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> c499a024a404 Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in ee8e39182545 ==================== 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 78.00 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 ee8e39182545 ---> e65187ec7dc7 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> d583e5465de9 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 00e60c676ce1 ==================== 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 130.00 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 5.00 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 25.00 seconds. Step libsmeagol 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 00e60c676ce1 ---> 4ddcf4b04820 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> ae9b6b7ce777 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in bd58260bf070 Step dftd4 took 0.00 seconds. Step tblite took 0.00 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 25.00 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 25.00 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 461.00 seconds. Step libfci took 0.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container bd58260bf070 ---> 848d78196856 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> c50b9d870a21 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in e7fcd6f3834f ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.9.1.tar.gz -O dbcsr-2.9.1.tar.gz dbcsr-2.9.1.tar.gz: OK Checksum of dbcsr-2.9.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.9.1 Step DBCSR took 140.00 seconds. ---> Removed intermediate container e7fcd6f3834f ---> 1300b6d86c61 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 6c6d35c1bf89 ---> Removed intermediate container 6c6d35c1bf89 ---> 8e967a69f8d7 Step 34/46 : COPY ./src ./src ---> 82865c528f7b Step 35/46 : COPY ./data ./data ---> 457e50be9c08 Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> af22518ced09 Step 37/46 : COPY ./cmake ./cmake ---> b7418df72a52 Step 38/46 : COPY ./CMakeLists.txt . ---> e375a2da13c0 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> 3bee4d8a0990 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 47f4b044d2f5 ==================== 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 -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using 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 ------------------------------------------------------------ - 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_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - 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 -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- 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") -- 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 '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. -------------------------------------------------------------------- - - - 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: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 70 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - 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 - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmm.so - 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 - 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: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - 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 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (12.9s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 47f4b044d2f5 ---> 0e68b2944145 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 7898400b3366 Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> 93f96c585f53 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 555e6c48d7fd Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in e677f3c6b63a ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma xsmm dbcsr_acc sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== Checking Benchmark Inputs ========= Found 83 input files and 0 errors. ========== Running Performance Test ========== Plot: name="total_timings_6cpu_1gpu", title="Total Timings with 6 CPU Cores and 1 GPU", ylabel="time [s]" Running H2O-64.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.028 100.681 100.682 qs_mol_dyn_low 1 2.0 0.005 0.005 100.252 100.256 qs_forces 11 3.9 0.002 0.002 100.201 100.202 qs_energies 11 4.9 0.001 0.001 89.354 89.356 scf_env_do_scf 11 5.9 0.001 0.001 74.302 74.303 scf_env_do_scf_inner_loop 112 6.6 0.007 0.012 63.447 63.448 velocity_verlet 10 3.0 0.002 0.002 62.982 62.999 rebuild_ks_matrix 123 8.3 0.001 0.001 27.442 27.444 qs_ks_build_kohn_sham_matrix 123 9.3 0.019 0.020 27.441 27.443 dbcsr_multiply_generic 2367 12.5 0.147 0.147 26.284 26.356 qs_ks_update_qs_env 123 7.6 0.001 0.001 25.565 25.568 qs_scf_new_mos 112 7.6 0.001 0.001 21.419 21.425 qs_scf_loop_do_ot 112 8.6 0.001 0.001 21.418 21.424 qs_rho_update_rho_low 123 7.7 0.001 0.001 21.302 21.321 calculate_rho_elec 123 8.7 0.900 0.906 21.301 21.320 ot_scf_mini 112 9.6 0.003 0.003 19.398 19.399 fft_wrap_pw1pw2 1241 11.7 0.023 0.023 17.192 17.215 fft_wrap_pw1pw2_140 503 12.2 0.003 0.003 14.811 14.843 sum_up_and_integrate 123 10.3 0.002 0.002 14.149 14.232 integrate_v_rspace 123 11.3 0.364 0.369 14.055 14.138 multiply_cannon 2367 13.5 0.341 0.344 13.104 13.146 multiply_cannon_loop 2367 14.5 0.260 0.262 11.984 12.005 make_m2s 4734 13.5 0.045 0.045 11.498 11.524 make_images 4734 14.5 1.261 1.279 11.319 11.346 density_rs2pw 123 9.7 0.007 0.007 11.158 11.316 ot_mini 112 10.6 0.001 0.001 11.246 11.248 init_scf_loop 11 6.9 0.000 0.000 10.769 10.769 grid_collocate_task_list 123 9.7 9.215 9.341 9.215 9.341 pw_gpu_r3dc1d_3d_ps 626 13.2 2.408 2.415 8.795 8.795 pw_gpu_c1dr3d_3d_ps 615 14.2 2.300 2.316 8.369 8.391 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.697 7.841 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.611 7.611 prepare_preconditioner 11 7.9 0.000 0.000 7.436 7.441 make_preconditioner 11 8.9 0.000 0.000 7.436 7.441 grid_integrate_task_list 123 12.3 7.025 7.112 7.025 7.112 hybrid_alltoall_any 4887 16.4 4.979 5.020 6.807 6.810 init_scf_run 11 5.9 0.000 0.000 6.793 6.794 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.792 6.792 qs_ot_get_derivative 112 11.6 0.002 0.002 6.767 6.767 make_images_data 4734 15.5 0.054 0.055 6.699 6.707 potential_pw2rs 123 12.3 0.037 0.038 6.665 6.665 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.237 6.489 multiply_cannon_multrec 4734 15.5 2.204 2.206 6.332 6.391 ot_diis_step 112 11.6 0.006 0.006 4.455 4.455 mp_alltoall_z22v 1241 15.7 4.313 4.358 4.313 4.358 build_core_ppl_forces 11 5.9 3.947 4.061 3.947 4.061 wfi_extrapolate 11 7.9 0.001 0.001 3.908 3.908 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.824 3.881 apply_preconditioner_dbcsr 123 12.6 0.000 0.000 3.872 3.875 apply_single 123 13.6 0.001 0.001 3.872 3.875 mp_waitall_1 66779 16.9 3.843 3.863 3.843 3.863 dbcsr_mm_accdrv_process 9924 16.2 0.628 0.765 3.741 3.804 dbcsr_complete_redistribute 329 12.2 1.417 1.443 3.471 3.732 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.414 3.440 calculate_dm_sparse 123 9.5 0.001 0.001 3.372 3.378 qs_ot_get_p 123 10.4 0.001 0.001 3.340 3.343 multiply_cannon_sync_h2d 4734 15.5 3.186 3.218 3.186 3.218 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.002 3.002 transfer_rs2pw 503 10.6 0.008 0.008 2.692 2.897 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.890 2.891 pw_poisson_solve 123 10.3 0.003 0.003 2.776 2.777 yz_to_x 626 14.2 0.480 0.483 2.676 2.703 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.683 2.691 x_to_yz 615 15.2 0.535 0.538 2.651 2.664 qs_create_task_list 11 7.9 0.000 0.000 2.542 2.625 generate_qs_task_list 11 8.9 1.156 1.169 2.542 2.625 jit_kernel_multiply 12 15.8 2.508 2.583 2.508 2.583 transfer_rs2pw_140 134 11.5 1.565 1.587 2.241 2.457 calculate_first_density_matrix 1 7.0 0.000 0.000 2.432 2.433 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.341 2.342 qs_ot_get_derivative_taylor 63 13.0 0.003 0.003 2.316 2.317 pw_gpu_fg 626 14.2 2.253 2.263 2.253 2.263 cp_fm_cholesky_invert 11 10.9 2.245 2.245 2.245 2.245 qs_ot_p2m_diag 50 11.0 0.088 0.089 2.114 2.114 dbcsr_special_finalize 7101 15.5 0.039 0.039 2.098 2.104 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.076 2.083 build_core_ppl 11 7.9 2.005 2.046 2.005 2.046 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.777 2.032 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=100.681, yerr=0.0 Plot: name="H2O-64_timings_6cpu_1gpu", title="Timings of H2O-64 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="rest", label="rest", y=71.202, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=9.215, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.025, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.979, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.313, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.947, yerr=0.0 Running H2O-64_nonortho.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/H2O-64_nonortho_6cpu_1gpu.out: ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.026 0.027 92.454 92.455 qs_mol_dyn_low 1 2.0 0.004 0.004 92.022 92.023 qs_forces 11 3.9 0.002 0.002 91.975 91.976 qs_energies 11 4.9 0.001 0.001 81.054 81.055 scf_env_do_scf 11 5.9 0.001 0.001 65.132 65.132 velocity_verlet 10 3.0 0.001 0.002 59.077 59.094 scf_env_do_scf_inner_loop 96 6.6 0.005 0.008 54.109 54.110 rebuild_ks_matrix 107 8.3 0.001 0.001 24.999 25.000 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 24.998 25.000 dbcsr_multiply_generic 1973 12.5 0.125 0.126 23.470 23.500 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.827 22.830 qs_scf_new_mos 96 7.6 0.001 0.001 18.552 18.554 qs_scf_loop_do_ot 96 8.6 0.001 0.001 18.551 18.553 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.494 17.509 calculate_rho_elec 107 8.7 0.786 0.793 17.493 17.508 ot_scf_mini 96 9.6 0.003 0.003 16.826 16.826 fft_wrap_pw1pw2 1081 11.7 0.019 0.019 15.127 15.156 sum_up_and_integrate 107 10.3 0.002 0.002 13.313 13.347 integrate_v_rspace 107 11.3 0.329 0.330 13.231 13.265 fft_wrap_pw1pw2_140 439 12.2 0.002 0.003 13.026 13.053 multiply_cannon 1973 13.5 0.279 0.280 11.796 11.898 init_scf_loop 11 6.9 0.000 0.000 10.934 10.934 multiply_cannon_loop 1973 14.5 0.215 0.217 10.779 10.797 make_m2s 3946 13.5 0.038 0.038 10.246 10.343 make_images 3946 14.5 1.114 1.171 10.092 10.188 density_rs2pw 107 9.7 0.007 0.007 9.782 9.878 ot_mini 96 10.6 0.001 0.001 9.808 9.809 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.568 8.568 pw_gpu_r3dc1d_3d_ps 546 13.2 2.145 2.179 7.766 7.769 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.641 7.763 prepare_preconditioner 11 7.9 0.000 0.000 7.584 7.592 make_preconditioner 11 8.9 0.000 0.000 7.584 7.592 pw_gpu_c1dr3d_3d_ps 535 14.2 2.011 2.022 7.337 7.368 grid_integrate_task_list 107 12.3 7.077 7.110 7.077 7.110 grid_collocate_task_list 107 9.7 6.901 6.972 6.901 6.972 init_scf_run 11 5.9 0.000 0.000 6.685 6.686 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.685 6.685 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.388 6.646 hybrid_alltoall_any 4092 16.3 4.413 4.501 6.146 6.158 make_images_data 3946 15.5 0.046 0.046 5.991 6.008 qs_ot_get_derivative 96 11.6 0.001 0.001 5.897 5.898 multiply_cannon_multrec 3946 15.5 1.885 1.888 5.834 5.885 potential_pw2rs 107 12.3 0.033 0.033 5.825 5.826 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.240 4.387 build_core_ppl_forces 11 5.9 3.880 3.981 3.880 3.981 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.920 3.971 mp_alltoall_z22v 1081 15.7 3.839 3.907 3.839 3.907 ot_diis_step 96 11.6 0.005 0.005 3.889 3.889 dbcsr_complete_redistribute 315 12.2 1.393 1.395 3.571 3.828 wfi_extrapolate 11 7.9 0.001 0.001 3.810 3.810 dbcsr_mm_accdrv_process 8464 16.1 0.446 0.449 3.610 3.664 mp_waitall_1 55683 16.9 3.444 3.638 3.444 3.638 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.505 3.505 apply_single 107 13.6 0.001 0.001 3.504 3.505 qs_create_task_list 11 7.9 0.000 0.000 3.368 3.460 generate_qs_task_list 11 8.9 1.421 1.432 3.367 3.459 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.153 3.153 calculate_dm_sparse 107 9.5 0.001 0.001 3.075 3.076 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.909 2.909 copy_dbcsr_to_fm 146 11.2 0.004 0.004 2.836 2.858 qs_ot_get_p 107 10.4 0.001 0.001 2.828 2.829 multiply_cannon_sync_h2d 3946 15.5 2.799 2.819 2.799 2.819 jit_kernel_multiply 12 15.8 2.632 2.690 2.632 2.690 transfer_rs2pw 439 10.6 0.006 0.007 2.356 2.495 yz_to_x 546 14.2 0.424 0.430 2.397 2.445 calculate_first_density_matrix 1 7.0 0.000 0.000 2.439 2.439 pw_poisson_solve 107 10.3 0.002 0.003 2.420 2.426 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.353 2.354 x_to_yz 535 15.2 0.463 0.466 2.329 2.339 cp_fm_cholesky_invert 11 10.9 2.266 2.267 2.266 2.267 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.224 2.243 transfer_rs2pw_140 118 11.5 1.383 1.393 1.962 2.105 build_core_ppl 11 7.9 2.030 2.069 2.030 2.069 copy_fm_to_dbcsr 169 11.1 0.001 0.002 1.776 2.035 pw_gpu_fg 546 14.2 1.939 1.939 1.939 1.939 qs_ot_get_derivative_taylor 54 13.0 0.002 0.002 1.927 1.927 build_kinetic_matrix_low 22 6.9 1.778 1.780 1.876 1.879 dbcsr_special_finalize 5919 15.5 0.034 0.034 1.844 1.854 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=92.454, yerr=0.0 Plot: name="H2O-64_nonortho_timings_6cpu_1gpu", title="Timings of H2O-64_nonortho with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="rest", label="rest", y=66.344, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.077, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.901, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.413, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.88, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.839, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... failed. ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 3.9 0.00000230 -1102.7676348131 -5.95E-09 2 OT DIIS 0.80E-01 1.7 0.00000657 -1102.7676349131 -1.00E-07 3 OT DIIS 0.80E-01 1.7 0.00002165 -1102.7676349166 -3.47E-09 4 OT DIIS 0.80E-01 1.6 0.00000129 -1102.7676349169 -3.09E-10 5 OT DIIS 0.80E-01 1.7 0.00000441 -1102.7676349685 -5.16E-08 6 OT DIIS 0.80E-01 1.7 0.00000213 -1102.7676349692 -6.80E-10 7 OT DIIS 0.80E-01 1.7 0.00000320 -1102.7676349724 -3.22E-09 8 OT DIIS 0.80E-01 1.7 0.00000479 -1102.7676349738 -1.44E-09 9 OT DIIS 0.80E-01 1.7 0.00002175 -1102.7676349739 -8.28E-11 10 OT DIIS 0.80E-01 1.7 0.00005509 -1102.7676349741 -1.71E-10 Leaving inner SCF loop after reaching 10 steps. Electronic density on regular grids: -512.0000000044 -0.0000000044 Core density on regular grids: 511.9999999998 -0.0000000002 Total charge density on r-space grids: -0.0000000045 Total charge density g-space grids: -0.0000000045 Overlap energy of the core charge distribution: 0.00000091569564 Self energy of the core charge distribution: -2838.67351367283345 Core Hamiltonian energy: 824.05924174166989 Hartree energy: 1182.15847448483464 Exchange-correlation energy: -270.31183844345799 Total energy: -1102.76763497409138 outer SCF iter = 10 RMS gradient = 0.55E-04 energy = -1102.7676349741 ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_SINGLE_INVERSE : inversion of H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T Precond_solver : DEFAULT stepsize : 0.08000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.80E-01 3.9 0.00000752 -1102.7676349743 -1.77E-10 2 OT DIIS 0.80E-01 1.7 0.00000944 -1102.7676346359 3.38E-07 3 OT DIIS 0.80E-01 1.6 0.00000225 -1102.7676346460 -1.01E-08 4 OT DIIS 0.80E-01 1.7 0.00000232 -1102.7676347575 -1.12E-07 5 OT DIIS 0.80E-01 1.7 0.00000311 -1102.7676348142 -5.67E-08 6 OT DIIS 0.80E-01 1.7 0.00000183 -1102.7676348201 -5.88E-09 7 OT DIIS 0.80E-01 1.7 0.00000516 -1102.7676348666 -4.65E-08 8 OT SD 0.80E-01 1.7 0.00000240 -1102.7676348667 -1.04E-10 9 OT DIIS 0.80E-01 1.7 0.00000089 -1102.7676349634 -9.67E-08 10 OT DIIS 0.80E-01 1.7 0.00000261 -1102.7676349952 -3.18E-08 Leaving inner SCF loop after reaching 10 steps. Electronic density on regular grids: -512.0000000044 -0.0000000044 Core density on regular grids: 511.9999999998 -0.0000000002 Total charge density on r-space grids: -0.0000000045 Total charge density g-space grids: -0.0000000045 Overlap energy of the core charge distribution: 0.00000091569564 Self energy of the core charge distribution: -2838.67351367283345 Core Hamiltonian energy: 824.05925060559764 Hartree energy: 1182.15846590764363 Exchange-correlation energy: -270.31183875130409 Total energy: -1102.76763499520052 outer SCF iter = 11 RMS gradient = 0.26E-05 energy = -1102.7676349952 outer SCF loop FAILED to converge after 11 iterations or 110 steps ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ SCF run NOT converged. To continue the calculation regardless, * * | please set the keyword IGNORE_CONVERGENCE_FAILURE. * * O/| * * /| | * * / \ qs_scf.F:685 * ******************************************************************************* ===== Routine Calling Stack ===== 5 scf_env_do_scf 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 1 Summary: Running w64PBE.inp failed. Status: FAILED ---> Removed intermediate container e677f3c6b63a ---> ba03b0cd6960 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in a641a387c346 ---> Removed intermediate container a641a387c346 ---> cf634b399d0b Step 46/46 : ENTRYPOINT [] ---> Running in 381650ce5c48 ---> Removed intermediate container 381650ce5c48 ---> edd966b466cc [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built edd966b466cc Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-perf-cuda-volta:master Pushing new image... done. #################### Running Image cp2k-perf-cuda-volta #################### Uploading artifacts... done EndDate: 2026-05-31 21:38:39+00:00