StartDate: 2026-06-29 11:50:04+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 1ee2fa6ca7cd6d98c81b2735902f1c004e7ae0eb CommitTime: 2026-06-29 13:44:50 +0200 CommitAuthor: Ole Schütt CommitSubject: Toolchain: Download libxs, libxstream, and DBCSR from cp2k.org (#5485) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=1ee2fa6ca7cd6d98c81b2735902f1c004e7ae0eb 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 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: 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 ---> 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/ ---> Using cache ---> f0caf6fbc4ae Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> cc9288039445 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 ---> Using cache ---> 9dccd3fdd246 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 2d0ceec22e70 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 12677ea44ea4 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 40359a46f237 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> d18178dd8dab Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> b803b9884d53 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 9efdaa647616 Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 5d101777f380 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 3921f8a71127 Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 5d06adfac809 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 9206a2e79294 ==================== 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 20.00 seconds. ==================== Installing LIBXS ==================== wget --quiet https://www.cp2k.org/static/downloads/libxs-1.0.0.tar.gz -O libxs-1.0.0.tar.gz libxs-1.0.0.tar.gz: OK Checksum of libxs-1.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxs-1.0.0 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 36.00 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 64.00 seconds. ---> Removed intermediate container 9206a2e79294 ---> 3e054265a0c9 Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 4344d98c9ebe Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 2da281bc8310 ==================== 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 307.00 seconds. ---> Removed intermediate container 2da281bc8310 ---> ac9d4052bdab Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> fdb4ad24df4f Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in b931e324abed ==================== 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 73.00 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 b931e324abed ---> ba75099f6f18 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 49069748d555 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in f7ffca711375 ==================== 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 136.00 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 15.00 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 f7ffca711375 ---> be5e76de2394 Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 784a70cee9ab Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 62a4f7da6a24 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 41.00 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 8.00 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 22.00 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 Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.11.1/cuda Step sirius took 459.00 seconds. Step trexio took 0.00 seconds. Step MCL took 0.00 seconds. ---> Removed intermediate container 62a4f7da6a24 ---> f4ad82db47f0 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 3e8b6edece65 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 7e30564bafc8 ==================== Installing DBCSR ==================== wget --quiet https://www.cp2k.org/static/downloads/dbcsr-2.10.0.tar.gz -O dbcsr-2.10.0.tar.gz dbcsr-2.10.0.tar.gz: OK Checksum of dbcsr-2.10.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0 Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.10.0-cuda Step DBCSR took 145.00 seconds. ---> Removed intermediate container 7e30564bafc8 ---> 5ee23851d745 Step 33/46 : WORKDIR /opt/cp2k ---> Running in 49bf7b606182 ---> Removed intermediate container 49bf7b606182 ---> 5e849e0c14ba Step 34/46 : COPY ./src ./src ---> 0df2caa4e984 Step 35/46 : COPY ./data ./data ---> 4e50d854c51c Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> a1f977359330 Step 37/46 : COPY ./cmake ./cmake ---> 56b8bf94e762 Step 38/46 : COPY ./CMakeLists.txt . ---> f370519f7923 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> 05baa5a19698 Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 8249fc354f3a ==================== 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") -- 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") -- 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 ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 52 -- 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: 52 - 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-cuda/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 (15.3s) -- Generating done (0.6s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 8249fc354f3a ---> 02f46812a6f4 Step 41/46 : COPY ./benchmarks ./benchmarks ---> c267c279640c Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> f99c284aa660 Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 02d167178d0c Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 86246e1a3056 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc libdftd4 dftd4_v4_2 s_dftd3 mctc-lib tblite 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 0.033 0.034 118.381 118.381 qs_mol_dyn_low 1 2.0 0.005 0.005 117.892 117.896 qs_forces 11 3.9 0.002 0.003 117.833 117.833 qs_energies 11 4.9 0.002 0.002 105.159 105.159 scf_env_do_scf 11 5.9 0.001 0.001 86.549 86.550 scf_env_do_scf_inner_loop 108 6.5 0.007 0.010 70.134 70.134 velocity_verlet 10 3.0 0.002 0.002 70.088 70.109 rebuild_ks_matrix 119 8.3 0.001 0.001 33.902 33.903 qs_ks_build_kohn_sham_matrix 119 9.3 0.025 0.026 33.901 33.902 qs_ks_update_qs_env 119 7.6 0.002 0.002 31.736 31.736 dbcsr_multiply_generic 2286 12.5 0.199 0.199 29.420 29.430 qs_rho_update_rho_low 119 7.7 0.001 0.001 24.592 24.600 calculate_rho_elec 119 8.7 0.985 0.992 24.591 24.599 qs_scf_new_mos 108 7.5 0.001 0.001 24.277 24.283 qs_scf_loop_do_ot 108 8.5 0.001 0.001 24.276 24.282 ot_scf_mini 108 9.5 0.004 0.004 21.987 21.991 sum_up_and_integrate 119 10.3 0.004 0.004 19.303 19.326 integrate_v_rspace 119 11.3 0.395 0.397 19.158 19.183 fft_wrap_pw1pw2 1201 11.6 0.030 0.030 18.448 18.455 init_scf_loop 11 6.9 0.001 0.001 16.315 16.315 fft_wrap_pw1pw2_140 487 12.2 0.004 0.004 15.825 15.834 multiply_cannon 2286 13.5 0.456 0.460 14.330 14.360 make_m2s 4572 13.5 0.061 0.062 13.095 13.103 multiply_cannon_loop 2286 14.5 0.350 0.351 12.936 12.969 make_images 4572 14.5 1.323 1.363 12.878 12.888 ot_mini 108 10.5 0.001 0.001 12.785 12.787 density_rs2pw 119 9.7 0.011 0.012 12.332 12.487 grid_integrate_task_list 119 12.3 11.501 11.523 11.501 11.523 grid_collocate_task_list 119 9.7 11.245 11.396 11.245 11.396 pw_gpu_r3dc1d_3d_ps 606 13.1 2.682 2.692 9.496 9.502 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 9.037 9.250 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 9.049 9.049 pw_gpu_c1dr3d_3d_ps 595 14.2 2.523 2.527 8.914 8.927 init_scf_run 11 5.9 0.000 0.000 8.776 8.777 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.776 8.776 prepare_preconditioner 11 7.9 0.000 0.000 8.613 8.616 make_preconditioner 11 8.9 0.000 0.000 8.613 8.616 qs_ot_get_derivative 108 11.5 0.003 0.003 7.922 7.925 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.325 7.613 hybrid_alltoall_any 4725 16.4 5.493 5.526 7.536 7.572 make_images_data 4572 15.5 0.074 0.075 7.450 7.492 potential_pw2rs 119 12.3 0.044 0.044 7.262 7.262 multiply_cannon_multrec 4572 15.5 2.127 2.179 7.103 7.115 ot_diis_step 108 11.5 0.007 0.007 4.838 4.838 mp_alltoall_z22v 1201 15.6 4.750 4.753 4.750 4.753 build_core_ppl_forces 11 5.9 4.569 4.731 4.569 4.731 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.567 4.647 wfi_extrapolate 11 7.9 0.002 0.002 4.505 4.505 dbcsr_mm_accdrv_process 9594 16.2 0.928 1.103 4.484 4.497 mp_waitall_1 64495 16.9 4.272 4.366 4.272 4.366 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 4.177 4.180 apply_single 119 13.6 0.001 0.001 4.176 4.180 dbcsr_complete_redistribute 329 12.2 1.422 1.452 3.738 4.011 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.986 4.007 calculate_dm_sparse 119 9.5 0.002 0.002 3.924 3.928 qs_ot_get_p 119 10.4 0.002 0.002 3.911 3.913 transfer_rs2pw 487 10.6 0.012 0.012 3.218 3.457 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.417 3.417 pw_poisson_solve 119 10.3 0.004 0.004 3.256 3.262 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.159 3.160 qs_create_task_list 11 7.9 0.000 0.000 2.964 3.065 generate_qs_task_list 11 8.9 1.317 1.333 2.964 3.065 jit_kernel_multiply 12 15.7 2.880 3.058 2.880 3.058 yz_to_x 606 14.1 0.586 0.587 3.013 3.023 multiply_cannon_sync_h2d 4572 15.5 2.983 2.998 2.983 2.998 x_to_yz 595 15.2 0.635 0.635 2.958 2.962 transfer_rs2pw_140 130 11.5 1.869 1.879 2.701 2.939 copy_dbcsr_to_fm 153 11.3 0.005 0.005 2.899 2.912 cp_fm_cholesky_invert 11 10.9 2.906 2.906 2.906 2.906 qs_ot_get_derivative_taylor 59 13.0 0.004 0.004 2.755 2.757 calculate_first_density_matrix 1 7.0 0.000 0.000 2.739 2.740 dbcsr_special_finalize 6858 15.5 0.054 0.054 2.576 2.602 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.546 2.547 qs_ot_p2m_diag 50 11.0 0.095 0.096 2.544 2.544 dbcsr_merge_single_wm 4572 16.5 0.200 0.204 2.410 2.436 build_core_ppl 11 7.9 2.329 2.395 2.329 2.395 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=118.381, 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=80.82300000000001, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.501, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=11.245, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=5.493, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.75, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.569, 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 0.031 0.033 109.640 109.640 qs_mol_dyn_low 1 2.0 0.005 0.005 109.108 109.111 qs_forces 11 3.9 0.002 0.002 109.051 109.052 qs_energies 11 4.9 0.002 0.002 96.466 96.468 scf_env_do_scf 11 5.9 0.001 0.001 77.166 77.166 velocity_verlet 10 3.0 0.002 0.002 65.999 66.019 scf_env_do_scf_inner_loop 96 6.5 0.006 0.009 60.683 60.683 rebuild_ks_matrix 107 8.3 0.001 0.001 31.186 31.186 qs_ks_build_kohn_sham_matrix 107 9.3 0.022 0.022 31.185 31.185 qs_ks_update_qs_env 107 7.6 0.001 0.001 28.878 28.879 dbcsr_multiply_generic 1966 12.4 0.169 0.170 26.218 26.243 qs_scf_new_mos 96 7.5 0.001 0.001 21.101 21.110 qs_scf_loop_do_ot 96 8.5 0.001 0.001 21.100 21.109 qs_rho_update_rho_low 107 7.7 0.001 0.001 21.011 21.031 calculate_rho_elec 107 8.7 0.880 0.884 21.010 21.030 ot_scf_mini 96 9.5 0.003 0.003 19.143 19.144 sum_up_and_integrate 107 10.3 0.003 0.003 18.132 18.167 integrate_v_rspace 107 11.3 0.354 0.355 18.002 18.037 fft_wrap_pw1pw2 1081 11.6 0.026 0.027 16.621 16.645 init_scf_loop 11 6.9 0.000 0.001 16.387 16.387 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 14.237 14.259 multiply_cannon 1966 13.4 0.385 0.386 12.932 12.947 multiply_cannon_loop 1966 14.4 0.296 0.298 11.808 11.821 make_m2s 3932 13.4 0.054 0.054 11.509 11.524 make_images 3932 14.4 1.184 1.191 11.319 11.335 ot_mini 96 10.5 0.001 0.001 11.242 11.243 grid_integrate_task_list 107 12.3 11.140 11.174 11.140 11.174 density_rs2pw 107 9.7 0.010 0.010 11.031 11.161 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 9.908 9.908 grid_collocate_task_list 107 9.7 9.072 9.169 9.072 9.169 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 9.003 9.167 prepare_preconditioner 11 7.9 0.000 0.000 8.782 8.792 make_preconditioner 11 8.9 0.000 0.000 8.781 8.791 init_scf_run 11 5.9 0.000 0.000 8.613 8.613 scf_env_initial_rho_setup 11 6.9 0.001 0.001 8.612 8.612 pw_gpu_r3dc1d_3d_ps 546 13.1 2.398 2.419 8.565 8.567 pw_gpu_c1dr3d_3d_ps 535 14.2 2.246 2.262 8.022 8.048 make_full_inverse_cholesky 11 9.9 0.000 0.000 7.514 7.789 qs_ot_get_derivative 96 11.5 0.002 0.002 7.051 7.051 hybrid_alltoall_any 4079 16.3 4.876 4.900 6.695 6.701 multiply_cannon_multrec 3932 15.4 1.856 1.866 6.679 6.699 make_images_data 3932 15.4 0.063 0.063 6.526 6.530 potential_pw2rs 107 12.3 0.038 0.039 6.508 6.508 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.882 5.038 build_core_ppl_forces 11 5.9 4.525 4.635 4.525 4.635 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 4.526 4.573 dbcsr_mm_accdrv_process 8450 16.1 1.597 1.771 4.432 4.439 mp_alltoall_z22v 1081 15.6 4.251 4.306 4.251 4.306 wfi_extrapolate 11 7.9 0.002 0.002 4.289 4.289 ot_diis_step 96 11.5 0.006 0.006 4.171 4.171 dbcsr_complete_redistribute 317 12.2 1.410 1.411 3.870 4.150 qs_create_task_list 11 7.9 0.000 0.000 3.904 4.016 generate_qs_task_list 11 8.9 1.648 1.650 3.903 4.016 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.676 3.676 apply_single 107 13.6 0.001 0.001 3.675 3.676 mp_waitall_1 55487 16.8 3.644 3.661 3.644 3.661 calculate_dm_sparse 107 9.5 0.002 0.002 3.602 3.612 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.411 3.411 qs_ot_get_p 107 10.4 0.002 0.002 3.357 3.360 copy_dbcsr_to_fm 147 11.2 0.005 0.005 3.121 3.145 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.094 3.095 transfer_rs2pw 439 10.6 0.010 0.010 2.829 2.989 cp_fm_cholesky_invert 11 10.9 2.920 2.920 2.920 2.920 pw_poisson_solve 107 10.3 0.004 0.004 2.913 2.916 calculate_first_density_matrix 1 7.0 0.000 0.000 2.782 2.782 yz_to_x 546 14.1 0.533 0.535 2.694 2.730 multiply_cannon_sync_h2d 3932 15.4 2.681 2.685 2.681 2.685 x_to_yz 535 15.2 0.570 0.573 2.659 2.673 transfer_rs2pw_140 118 11.5 1.688 1.697 2.369 2.536 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.494 2.495 transfer_dbcsr_to_fm 11 10.9 0.002 0.002 2.438 2.460 jit_kernel_multiply 9 15.1 2.237 2.402 2.237 2.402 qs_ot_get_derivative_taylor 53 13.0 0.003 0.003 2.394 2.395 build_core_ppl 11 7.9 2.310 2.352 2.310 2.352 dbcsr_special_finalize 5898 15.4 0.047 0.047 2.296 2.296 build_kinetic_matrix_low 22 6.9 2.088 2.101 2.203 2.215 qs_ot_p2m_diag 44 11.0 0.083 0.083 2.205 2.205 copy_fm_to_dbcsr 170 11.1 0.002 0.002 1.926 2.203 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=109.64, 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=75.776, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=11.14, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=9.072, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.876, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=4.525, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.251, yerr=0.0 Running w64PBE.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64PBE_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 0.046 0.046 255.978 255.978 qs_mol_dyn_low 1 2.0 0.005 0.006 255.144 255.147 qs_forces 11 3.9 0.002 0.002 255.088 255.088 qs_energies 11 4.9 0.002 0.002 220.208 220.208 scf_env_do_scf 11 5.9 0.001 0.002 196.952 196.953 velocity_verlet 10 3.0 0.002 0.002 196.425 196.445 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 166.463 166.463 rebuild_ks_matrix 117 8.5 0.001 0.001 137.847 137.849 qs_ks_build_kohn_sham_matrix 117 9.5 0.024 0.025 137.846 137.848 qs_ks_update_qs_env 120 7.8 0.002 0.002 123.204 123.206 fft_wrap_pw1pw2 2000 12.9 0.057 0.057 74.836 74.861 qs_vxc_create 117 10.5 0.004 0.004 72.090 72.099 xc_vxc_pw_create 117 11.5 1.639 1.670 72.086 72.095 fft_wrap_pw1pw2_200 1298 14.3 0.010 0.010 70.875 70.893 qs_rho_update_rho_low 117 7.9 0.001 0.001 54.527 54.537 calculate_rho_elec 117 8.9 1.353 1.355 54.526 54.536 sum_up_and_integrate 117 10.5 0.004 0.004 49.963 49.966 integrate_v_rspace 117 11.5 0.240 0.241 49.721 49.726 xc_rho_set_and_dset_create 117 12.5 1.046 1.047 42.215 42.228 xc_pw_derive 702 13.5 0.014 0.014 41.906 41.914 pw_gpu_c1dr3d_3d_ps 1053 15.2 11.545 11.635 40.061 40.103 grid_integrate_task_list 117 12.5 37.478 37.499 37.478 37.499 pw_gpu_r3dc1d_3d_ps 947 14.5 10.440 10.722 34.705 34.723 grid_collocate_task_list 117 9.9 33.000 33.064 33.000 33.064 init_scf_loop 14 6.8 0.001 0.001 30.416 30.416 xc_pw_divergence 117 12.5 0.008 0.008 27.728 27.736 mp_alltoall_z22v 2000 16.9 20.370 20.794 20.370 20.794 dbcsr_multiply_generic 2035 12.5 0.176 0.177 20.370 20.389 density_rs2pw 117 9.9 0.012 0.013 20.141 20.219 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 19.092 19.373 xc_functional_eval 117 13.5 0.002 0.002 19.207 19.231 pbe_lda_eval 117 14.5 19.205 19.229 19.205 19.229 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.501 15.502 qs_scf_new_mos 106 7.8 0.001 0.001 15.133 15.141 qs_scf_loop_do_ot 106 8.8 0.001 0.001 15.132 15.140 x_to_yz 1053 16.2 3.005 3.010 13.811 13.971 ot_scf_mini 106 9.8 0.003 0.004 13.579 13.580 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 12.980 12.980 potential_pw2rs 117 12.5 0.066 0.066 12.002 12.029 yz_to_x 947 15.5 2.090 2.095 11.654 11.918 multiply_cannon 2035 13.5 0.386 0.386 10.024 10.032 build_core_ppl_forces 11 5.9 9.682 9.932 9.682 9.932 init_scf_run 11 5.9 0.000 0.000 9.714 9.714 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.713 9.714 prepare_preconditioner 14 7.8 0.000 0.000 9.661 9.665 make_preconditioner 14 8.8 0.000 0.000 9.661 9.665 multiply_cannon_loop 2035 14.5 0.296 0.297 8.817 8.820 make_m2s 4070 13.5 0.056 0.056 8.654 8.661 pw_gpu_sf 1053 16.2 8.534 8.539 8.534 8.539 make_images 4070 14.5 1.096 1.097 8.445 8.451 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 8.271 8.354 ot_mini 106 10.8 0.001 0.001 8.281 8.284 pw_gpu_fg 947 15.5 7.852 7.861 7.852 7.861 wfi_extrapolate 11 7.9 0.002 0.002 6.494 6.494 pw_gpu_ffc 1053 16.2 6.149 6.173 6.149 6.173 build_kinetic_matrix_low 22 6.9 5.923 5.930 6.022 6.029 build_overlap_matrix_low 22 6.9 5.905 5.916 6.003 6.014 pw_poisson_solve 117 10.5 0.005 0.005 5.397 5.401 qs_ot_get_derivative 106 11.8 0.002 0.002 5.193 5.196 transfer_rs2pw 479 10.8 0.012 0.012 4.983 5.144 make_full_single_inverse 14 9.8 0.003 0.003 4.874 4.874 pw_derive 1053 13.8 4.733 4.735 4.733 4.735 multiply_cannon_multrec 4070 15.5 1.797 1.802 4.707 4.725 pw_gpu_cff 947 15.5 4.688 4.695 4.688 4.695 make_images_data 4070 15.5 0.065 0.065 4.475 4.478 hybrid_alltoall_any 4213 16.4 3.149 3.167 4.456 4.457 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.233 4.306 transfer_rs2pw_200 128 11.7 2.993 3.006 4.143 4.298 make_full_inverse_cholesky 14 9.8 0.001 0.001 4.001 4.170 build_core_ppl 11 7.9 3.760 3.839 3.760 3.839 mp_waitall_1 57459 16.9 3.772 3.801 3.772 3.801 transfer_pw2rs 479 13.4 0.009 0.009 3.408 3.408 pw_copy 1755 13.0 3.180 3.184 3.180 3.184 arnoldi_generalized_ev 14 10.8 0.001 0.001 3.082 3.083 ot_diis_step 106 11.8 0.006 0.006 3.068 3.068 dbcsr_sym_matrix_vector_mult 1269 12.5 0.049 0.049 3.027 3.027 fft_wrap_pw1pw2_70 234 13.2 0.002 0.002 2.868 2.908 gev_build_subspace 23 11.5 0.014 0.015 2.840 2.841 qs_create_task_list 11 7.9 0.000 0.000 2.731 2.739 generate_qs_task_list 11 8.9 1.504 1.521 2.730 2.739 transfer_pw2rs_200 128 14.1 1.752 1.758 2.711 2.712 apply_preconditioner_dbcsr 120 12.8 0.000 0.000 2.631 2.632 apply_single 120 13.8 0.001 0.001 2.630 2.632 dbcsr_sym_matrix_vector_mult_l 1269 13.5 2.589 2.605 2.599 2.615 dbcsr_mm_accdrv_process 9388 16.2 0.885 0.919 2.597 2.607 dbcsr_complete_redistribute 323 11.8 0.994 1.015 2.365 2.584 pw_poisson_set 118 11.5 0.007 0.007 2.511 2.515 calculate_dm_sparse 117 9.7 0.001 0.002 2.401 2.408 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.282 2.283 cp_dbcsr_sm_fm_multiply 46 9.3 0.002 0.002 2.178 2.179 pw_integral_ab_c1d_c1d_gs 117 11.5 1.965 1.969 1.989 1.993 qs_ot_get_p 120 10.5 0.002 0.002 1.907 1.911 pw_axpy 1170 12.0 1.859 1.860 1.859 1.860 dbcsr_special_finalize 6105 15.5 0.042 0.042 1.825 1.830 multiply_cannon_sync_h2d 4070 15.5 1.723 1.732 1.723 1.732 copy_dbcsr_to_fm 143 10.8 0.005 0.005 1.636 1.708 dbcsr_merge_single_wm 4070 16.5 0.163 0.164 1.689 1.695 cp_dbcsr_sm_fm_multiply_core 46 10.3 0.000 0.000 1.621 1.624 cp_fm_cholesky_invert 14 10.8 1.611 1.611 1.611 1.611 copy_fm_to_dbcsr 180 10.8 0.002 0.002 1.426 1.593 mp_sendrecv_dv 479 12.8 1.411 1.588 1.411 1.588 calculate_rho_core 11 7.9 0.184 0.185 1.445 1.528 multiply_cannon_metrocomm1 4070 15.5 0.015 0.016 1.416 1.419 calculate_first_density_matrix 1 7.0 0.000 0.000 1.380 1.380 dbcsr_dot 1125 12.2 1.280 1.286 1.353 1.357 dbcsr_sort_data 4070 17.5 1.214 1.218 1.214 1.218 jit_kernel_multiply 11 15.0 1.150 1.196 1.150 1.196 transfer_dbcsr_to_fm 14 10.8 0.002 0.002 1.068 1.132 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.114 1.114 dbcsr_finalize 4628 13.9 0.073 0.073 1.027 1.077 dbcsr_copy 7812 13.3 0.245 0.246 0.954 0.959 transfer_fm_to_dbcsr 14 9.8 0.000 0.000 0.786 0.951 dbcsr_merge_all 4098 15.1 0.204 0.205 0.897 0.947 qs_ot_get_orbitals 106 10.8 0.001 0.001 0.938 0.940 mp_sum_d 3821 11.6 0.608 0.937 0.608 0.937 qs_ot_p2m_diag 19 11.0 0.039 0.040 0.912 0.913 build_core_ppnl_forces 11 5.9 0.875 0.895 0.875 0.895 grid_create_task_list 11 9.9 0.855 0.877 0.855 0.877 cp_fm_cholesky_decompose 28 10.5 0.808 0.872 0.808 0.872 evaluate_core_matrix_traces 117 8.5 0.001 0.001 0.856 0.858 calculate_ptrace_kp 234 9.5 0.001 0.001 0.855 0.857 mp_alltoall_d11v 1899 13.8 0.841 0.851 0.841 0.851 cp_dbcsr_syevd 19 12.0 0.003 0.003 0.772 0.772 fft_wrap_pw1pw2_30 234 13.2 0.001 0.001 0.756 0.759 make_images_pack 4070 15.5 0.726 0.729 0.742 0.745 qs_init_subsys 1 2.0 0.001 0.001 0.735 0.735 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.729 0.729 cp_fm_diag_elpa_base 19 14.0 0.717 0.719 0.728 0.728 qs_env_setup 1 3.0 0.000 0.000 0.726 0.727 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.726 0.727 pw_env_rebuild 1 5.0 0.000 0.000 0.726 0.727 cp_fm_uplo_to_full 47 13.4 0.549 0.723 0.549 0.723 pw_grid_setup 4 6.0 0.000 0.000 0.696 0.697 pw_grid_setup_internal 4 7.0 0.008 0.008 0.684 0.686 transfer_rs2pw_70 117 11.9 0.453 0.456 0.657 0.662 calculate_ecore_overlap 22 5.9 0.002 0.002 0.360 0.652 dbcsr_copy_into_existing 22 7.9 0.635 0.639 0.636 0.640 pw_zero 585 13.0 0.635 0.638 0.635 0.638 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.633 0.636 make_basis_sm 14 9.3 0.001 0.001 0.623 0.624 acc_transpose_blocks 4070 15.5 0.028 0.029 0.610 0.611 dbcsr_mm_accdrv_process_sort 9388 17.2 0.562 0.564 0.562 0.564 pw_grid_sort 4 8.0 0.400 0.409 0.540 0.552 transfer_pw2rs_70 117 14.5 0.353 0.353 0.540 0.540 dbcsr_sort_indices 10929 16.5 0.484 0.484 0.484 0.484 compute_matrix_w 11 5.9 0.000 0.000 0.461 0.461 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.461 0.461 parallel_gemm_fm_cosma 96 8.9 0.457 0.458 0.457 0.458 dbcsr_data_copy_aa2 2343 15.5 0.427 0.451 0.427 0.451 reorthogonalize_vectors 10 9.0 0.000 0.000 0.438 0.438 ot_scf_init 14 7.8 0.002 0.002 0.422 0.425 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.398 0.400 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.258 0.261 0.392 0.395 dbcsr_desymmetrize_deep 143 11.8 0.112 0.113 0.392 0.393 mp_alltoall_i22 633 13.6 0.222 0.393 0.222 0.393 dbcsr_add_d 1795 13.1 0.004 0.004 0.365 0.366 pw_scale 468 12.0 0.362 0.365 0.362 0.365 dbcsr_add_anytype 1795 14.1 0.196 0.198 0.362 0.362 distribute_tasks 11 9.9 0.354 0.359 0.354 0.359 mp_sum_l 6134 13.5 0.326 0.338 0.326 0.338 setup_rec_index_2d 4070 14.5 0.317 0.318 0.317 0.318 multiply_cannon_multrec_finali 2035 16.5 0.006 0.006 0.313 0.315 dbcsr_mm_multrec_finalize 2035 17.5 0.028 0.029 0.307 0.309 integrate_v_core_rspace 11 7.9 0.077 0.078 0.307 0.308 pw_multiply_with 117 11.5 0.300 0.301 0.300 0.301 dbcsr_make_untransposed_blocks 2481 13.4 0.272 0.273 0.286 0.287 dbcsr_mm_sched_finalize 2035 18.5 0.272 0.275 0.279 0.281 fft_wrap_pw1pw2_10 234 13.2 0.001 0.001 0.280 0.281 acc_transpose_blocks_kernels 4070 16.5 0.061 0.062 0.280 0.281 dbcsr_create_new 22975 14.8 0.130 0.131 0.275 0.278 acc_transpose_blocks_sync 12210 16.5 0.273 0.275 0.273 0.275 build_core_ppnl 11 7.9 0.259 0.264 0.259 0.264 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=255.978, yerr=0.0 Plot: name="w64PBE_timings_6cpu_1gpu", title="Timings of w64PBE with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="rest", label="rest", y=134.38, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=37.478, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=33.0, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=20.37, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=19.205, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.545, yerr=0.0 Running w64SCAN.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/w64SCAN_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 0.226 0.227 977.849 977.849 qs_mol_dyn_low 1 2.0 0.004 0.005 975.275 975.278 qs_forces 11 3.9 0.002 0.002 975.220 975.220 qs_energies 11 4.9 0.002 0.002 876.267 876.267 scf_env_do_scf 11 5.9 0.001 0.002 834.372 834.373 velocity_verlet 10 3.0 0.002 0.002 774.760 774.779 scf_env_do_scf_inner_loop 106 6.8 0.007 0.010 746.271 746.271 rebuild_ks_matrix 117 8.5 0.001 0.001 686.059 686.066 qs_ks_build_kohn_sham_matrix 117 9.5 0.026 0.026 686.058 686.064 qs_ks_update_qs_env 119 7.8 0.002 0.002 603.435 603.438 fft_wrap_pw1pw2 3053 12.6 0.088 0.088 470.164 470.370 fft_wrap_pw1pw2_400 1649 13.9 0.012 0.012 450.994 451.250 qs_vxc_create 117 10.5 0.005 0.005 427.383 427.384 xc_vxc_pw_create 117 11.5 5.156 5.169 427.378 427.380 xc_rho_set_and_dset_create 117 12.5 6.649 6.656 287.452 287.542 pw_gpu_c1dr3d_3d_ps 1521 15.1 133.114 134.059 235.735 235.740 pw_gpu_r3dc1d_3d_ps 1532 14.1 135.000 135.975 234.319 234.521 qs_rho_update_rho_low 117 7.9 0.002 0.002 228.749 228.755 calculate_rho_elec 234 8.9 7.435 7.444 228.747 228.754 xc_pw_derive 702 13.5 0.016 0.017 202.761 202.994 sum_up_and_integrate 117 10.5 0.007 0.007 199.448 199.737 integrate_v_rspace 234 11.5 0.473 0.477 198.443 198.731 density_rs2pw 234 9.9 0.027 0.027 180.315 180.422 xc_functional_eval 234 13.5 0.004 0.004 174.909 174.998 libxc_lda_eval 234 14.5 174.897 174.986 174.904 174.993 xc_pw_divergence 117 12.5 0.009 0.009 133.225 133.442 potential_pw2rs 234 12.5 0.321 0.324 106.265 106.323 grid_integrate_task_list 234 12.5 91.704 91.937 91.704 91.937 init_scf_loop 13 6.8 0.001 0.001 88.028 88.029 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 83.479 83.481 mp_alltoall_z22v 3053 16.6 80.327 82.219 80.327 82.219 x_to_yz 1521 16.1 10.916 10.932 50.181 51.217 yz_to_x 1532 15.1 8.440 8.454 49.503 50.328 grid_collocate_task_list 234 9.9 40.858 40.949 40.858 40.949 transfer_rs2pw 947 10.9 0.025 0.025 39.537 39.684 transfer_rs2pw_400 245 11.8 28.450 28.473 34.404 34.557 transfer_pw2rs 947 13.5 0.021 0.021 32.496 32.505 pw_gpu_fg 1532 15.1 31.980 32.011 31.980 32.011 pw_gpu_sf 1521 16.1 31.594 31.623 31.594 31.623 transfer_pw2rs_400 245 14.3 23.258 23.293 28.832 28.839 init_scf_run 11 5.9 0.000 0.000 26.367 26.368 scf_env_initial_rho_setup 11 6.9 0.000 0.001 26.367 26.367 wfi_extrapolate 11 7.9 0.002 0.002 21.502 21.502 dbcsr_multiply_generic 2100 12.6 0.175 0.178 20.632 20.935 pw_gpu_ffc 1521 16.1 20.814 20.880 20.814 20.880 pw_poisson_solve 117 10.5 0.005 0.005 19.840 19.848 pw_gpu_cff 1532 15.1 17.665 17.685 17.665 17.685 build_core_hamiltonian_matrix_ 11 4.9 0.002 0.002 15.308 15.466 qs_scf_new_mos 106 7.8 0.001 0.001 15.173 15.183 qs_scf_loop_do_ot 106 8.8 0.001 0.001 15.172 15.182 fft_wrap_pw1pw2_140 468 13.2 0.004 0.004 14.992 15.022 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 14.965 14.966 pw_derive 1053 13.8 14.268 14.281 14.268 14.281 ot_scf_mini 106 9.8 0.003 0.003 13.623 13.627 pw_copy 2223 13.1 10.659 10.668 10.659 10.668 multiply_cannon 2100 13.6 0.385 0.389 9.944 9.964 mp_waitall_1 59747 17.0 9.433 9.547 9.433 9.547 prepare_preconditioner 13 7.8 0.000 0.000 9.329 9.332 make_preconditioner 13 8.8 0.000 0.000 9.328 9.332 pw_integral_ab_c1d_c1d_gs 117 11.5 9.005 9.033 9.200 9.210 multiply_cannon_loop 2100 14.6 0.293 0.298 8.753 8.773 make_m2s 4200 13.6 0.053 0.054 8.588 8.594 make_images 4200 14.6 1.084 1.087 8.384 8.388 ot_mini 106 10.8 0.001 0.001 8.310 8.316 pw_poisson_set 118 11.5 0.009 0.009 7.894 7.902 qs_env_update_s_mstruct 11 6.9 0.000 0.000 7.734 7.750 mp_sendrecv_dv 947 12.9 7.307 7.426 7.307 7.426 build_core_ppl_forces 11 5.9 7.092 7.237 7.092 7.237 build_core_hamiltonian_matrix 11 6.9 0.002 0.002 6.810 6.864 pw_axpy 1638 11.7 6.857 6.858 6.857 6.858 calculate_rho_core 11 7.9 0.492 0.496 5.499 5.550 build_kinetic_matrix_low 22 6.9 5.163 5.182 5.256 5.275 qs_ot_get_derivative 106 11.8 0.002 0.002 5.231 5.235 build_overlap_matrix_low 22 6.9 5.053 5.066 5.145 5.158 multiply_cannon_multrec 4200 15.6 1.831 1.861 4.677 4.679 make_full_single_inverse 13 9.8 0.002 0.002 4.518 4.518 hybrid_alltoall_any 4338 16.5 3.129 3.144 4.459 4.459 make_images_data 4200 15.6 0.063 0.065 4.445 4.459 transfer_rs2pw_140 234 11.9 3.248 3.254 4.333 4.343 make_full_inverse_cholesky 13 9.8 0.000 0.000 3.982 4.140 fft_wrap_pw1pw2_50 468 13.2 0.003 0.003 3.108 3.139 ot_diis_step 106 11.8 0.006 0.006 3.059 3.059 build_core_ppl 11 7.9 2.908 2.962 2.908 2.962 transfer_pw2rs_140 234 14.5 1.887 1.891 2.944 2.946 arnoldi_generalized_ev 13 10.8 0.000 0.000 2.884 2.885 dbcsr_sym_matrix_vector_mult 1206 12.5 0.045 0.045 2.832 2.833 gev_build_subspace 22 11.5 0.014 0.014 2.663 2.663 dbcsr_complete_redistribute 312 11.8 1.076 1.094 2.473 2.643 apply_preconditioner_dbcsr 119 12.8 0.000 0.000 2.600 2.611 apply_single 119 13.8 0.001 0.001 2.600 2.610 dbcsr_mm_accdrv_process 9484 16.3 0.771 0.836 2.542 2.568 pw_zero 702 12.6 2.525 2.540 2.525 2.540 dbcsr_sym_matrix_vector_mult_l 1206 13.5 2.433 2.436 2.442 2.445 qs_ot_get_derivative_taylor 89 12.9 0.005 0.005 2.399 2.404 calculate_dm_sparse 117 9.7 0.001 0.002 2.348 2.354 qs_init_subsys 1 2.0 0.001 0.001 2.255 2.255 qs_env_setup 1 3.0 0.000 0.000 2.246 2.248 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.246 2.247 pw_env_rebuild 1 5.0 0.000 0.000 2.246 2.247 cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 2.174 2.177 pw_grid_setup 4 6.0 0.000 0.000 2.174 2.175 pw_grid_setup_internal 4 7.0 0.022 0.022 2.139 2.140 qs_create_task_list 11 7.9 0.000 0.000 1.965 1.995 generate_qs_task_list 11 8.9 1.001 1.003 1.965 1.995 qs_ot_get_p 119 10.6 0.002 0.002 1.922 1.923 copy_dbcsr_to_fm 138 10.8 0.005 0.005 1.836 1.856 dbcsr_special_finalize 6300 15.6 0.043 0.044 1.800 1.800 multiply_cannon_sync_h2d 4200 15.6 1.706 1.775 1.706 1.775 pw_grid_sort 4 8.0 1.280 1.296 1.743 1.767 dbcsr_merge_single_wm 4200 16.6 0.159 0.161 1.663 1.664 cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 1.638 1.638 copy_fm_to_dbcsr 174 10.8 0.002 0.002 1.448 1.607 cp_fm_cholesky_invert 13 10.8 1.519 1.519 1.519 1.519 integrate_v_core_rspace 11 7.9 0.179 0.181 1.499 1.503 multiply_cannon_metrocomm1 4200 15.6 0.015 0.016 1.411 1.474 dbcsr_dot 1134 12.2 1.277 1.285 1.352 1.366 calculate_first_density_matrix 1 7.0 0.000 0.000 1.354 1.354 transfer_dbcsr_to_fm 13 10.8 0.002 0.002 1.288 1.301 pw_scale 585 11.9 1.272 1.272 1.272 1.272 jit_kernel_multiply 12 15.1 1.204 1.244 1.204 1.244 dbcsr_sort_data 4200 17.6 1.194 1.195 1.194 1.195 mp_sum_d 3885 11.5 1.069 1.092 1.069 1.092 dbcsr_finalize 4788 14.0 0.073 0.074 1.067 1.080 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.063 1.064 mp_sum_l 6329 13.5 0.748 1.015 0.748 1.015 fft_wrap_pw1pw2_20 468 13.2 0.003 0.003 0.982 0.992 transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.828 0.981 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=977.849, yerr=0.0 Plot: name="w64SCAN_timings_6cpu_1gpu", title="Timings of w64SCAN with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="rest", label="rest", y=362.807, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=174.897, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=135.0, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=133.114, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=91.704, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=80.327, yerr=0.0 Running GW_PBE_4benzene.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/GW_PBE_4benzene_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 0.020 0.023 122.592 122.592 qs_energies 1 2.0 0.000 0.000 122.211 122.214 mp2_main 1 3.0 0.000 0.000 110.021 110.023 mp2_gpw_main 1 4.0 0.000 0.000 108.076 108.078 rpa_ri_compute_en 1 5.0 0.000 0.000 98.951 98.954 rpa_num_int 1 6.0 0.001 0.001 98.942 98.944 dbt_total 2336 9.6 0.025 0.025 78.395 78.397 compute_mat_P_omega 1 7.0 0.002 0.002 74.327 74.334 compute_mat_P_omega_contract 10 8.0 5.941 6.054 73.938 73.953 dbt_contract 787 11.0 0.057 0.057 50.400 50.400 dbt_tas_total 1149 12.2 0.171 0.176 38.803 38.803 dbt_tas_multiply 807 12.1 0.003 0.003 38.039 38.039 dbt_tas_dbm 807 14.1 0.007 0.007 28.841 28.842 dbt_copy 1107 10.7 0.074 0.075 28.498 28.499 dbm_multiply 807 16.1 27.003 28.359 27.003 28.359 compute_mat_P_omega_calc_M_occ 250 9.0 5.939 6.025 25.841 25.841 dbt_reshape 594 11.8 8.005 8.228 18.933 19.091 dbt_tas_mm_1N 524 15.1 0.003 0.004 17.704 18.942 compute_QP_energies 1 7.0 0.000 0.000 17.554 17.555 compute_self_energy_cubic_gw 1 8.0 0.140 0.141 17.554 17.554 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.002 15.682 15.683 dbt_tas_reserve_blocks_index 3266 14.3 0.719 0.723 11.525 11.744 dbm_reserve_blocks 3634 15.3 11.142 11.361 11.142 11.361 scf_env_do_scf 1 3.0 0.000 0.000 10.389 10.389 scf_env_do_scf_inner_loop 17 4.0 0.001 0.002 10.389 10.389 dbt_reserve_blocks_index 2347 13.0 0.345 0.346 9.714 10.048 dbt_reserve_blocks_index_array 2289 12.1 0.014 0.014 9.501 9.857 dbt_crop 1042 12.0 7.351 7.431 9.707 9.806 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 9.435 9.435 mp2_ri_gpw_compute_in 1 5.0 0.001 0.002 9.112 9.112 mp_waitall_2 2656 15.9 8.926 8.932 8.926 8.932 dbt_communicate_buffer 594 12.8 0.016 0.016 8.007 8.020 contract_cubic_gw 21 9.0 0.000 0.000 8.015 8.015 dbt_tas_mm_2 251 15.0 0.003 0.003 7.993 7.993 qs_ks_build_kohn_sham_matrix 18 6.9 0.003 0.003 6.351 6.408 qs_ks_update_qs_env 17 5.0 0.000 0.000 6.316 6.374 rebuild_ks_matrix 17 6.0 0.000 0.000 6.309 6.366 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 6.072 6.075 compute_mat_P_omega_copy_M_occ 250 9.0 0.002 0.002 5.881 5.884 dbcsr_multiply_generic 30 8.1 0.003 0.003 5.119 5.150 multiply_cannon 30 9.1 0.006 0.007 4.903 4.930 multiply_cannon_loop 30 10.1 0.005 0.005 4.840 4.868 dbt_tas_copy 511 11.5 2.771 2.793 4.712 4.846 mp_sync 8688 11.6 3.868 4.836 3.868 4.836 sum_up_and_integrate 18 7.9 0.000 0.000 4.282 4.339 integrate_v_rspace 18 8.9 0.003 0.003 4.277 4.334 multiply_cannon_multrec 60 11.1 0.265 0.275 4.175 4.228 get_2c_integrals 1 6.0 0.000 0.000 4.212 4.213 trace_sigma_gw 21 9.0 0.630 0.642 3.832 3.832 grid_integrate_task_list 18 9.9 3.696 3.753 3.696 3.753 dbcsr_mm_accdrv_process 328 12.3 0.471 0.916 3.596 3.655 qs_scf_new_mos 17 5.0 0.001 0.001 3.499 3.576 jit_kernel_multiply 17 11.4 3.118 3.504 3.118 3.504 compute_2c_integrals 1 7.0 0.000 0.000 3.368 3.368 dbt_split_copyback 70 10.6 1.461 1.538 3.188 3.233 fft_wrap_pw1pw2 301 10.2 0.006 0.007 2.767 2.777 fill_fm_L_from_L_loc_non_block 1 8.0 0.000 0.000 2.666 2.703 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.250 0.260 2.525 2.664 convert_to_new_pgrid 2421 14.1 0.043 0.044 2.614 2.638 fill_fm_L_from_L_loc_non_block 1 9.0 2.558 2.595 2.558 2.595 dbm_copy 1614 15.1 2.571 2.594 2.571 2.594 build_3c_integrals 5 6.0 1.668 1.725 2.365 2.505 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=122.592, yerr=0.0 Plot: name="GW_PBE_4benzene_timings_6cpu_1gpu", title="Timings of GW_PBE_4benzene with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="rest", label="rest", y=60.165, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=27.003, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=11.142, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=8.926, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=8.005, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=7.351, yerr=0.0 Running RI-HFX_H2O-32.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-HFX_H2O-32_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 0.027 0.029 249.556 249.557 qs_forces 1 2.0 0.000 0.000 249.035 249.035 rebuild_ks_matrix 7 6.6 0.000 0.000 243.379 243.379 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 243.379 243.379 hfx_ks_matrix 7 8.6 0.000 0.000 234.756 234.767 dbt_total 849 11.0 0.012 0.012 173.908 173.909 hfx_ri_update_ks 7 9.6 0.000 0.000 133.163 133.163 qs_energies 1 3.0 0.000 0.000 133.161 133.161 hfx_ri_update_ks_Pmat 7 10.6 26.635 26.829 133.157 133.157 scf_env_do_scf 1 4.0 0.000 0.000 129.917 129.917 qs_ks_update_qs_env 8 6.0 0.000 0.000 127.557 127.557 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 115.831 115.831 hfx_ri_update_forces 1 7.0 1.219 1.231 101.590 101.601 dbt_contract 207 12.4 0.063 0.064 99.112 99.113 dbt_tas_total 369 13.4 0.101 0.102 80.480 80.480 dbt_tas_multiply 216 13.5 0.001 0.002 77.101 77.101 dbt_copy 423 11.8 0.052 0.053 68.720 68.966 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 67.865 67.865 init_scf_loop 2 5.0 0.000 0.000 62.050 62.050 dbt_tas_dbm 216 15.5 0.002 0.002 60.688 60.688 hfx_ri_forces_Pmat_3c 1 8.0 4.195 4.252 57.712 57.735 dbm_multiply 216 17.5 56.510 56.946 56.510 56.946 dbt_reshape 175 13.2 23.771 23.939 52.531 52.819 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 37.513 37.513 precalc_derivatives 1 8.0 2.183 2.228 36.674 36.675 mp_waitall_2 1022 16.5 26.910 27.092 26.910 27.092 dbt_tas_mm_2 91 16.5 0.002 0.002 25.189 25.189 dbt_communicate_buffer 175 14.2 0.006 0.006 22.296 22.446 dbt_crop 372 13.7 16.920 17.045 21.563 21.572 build_3c_derivatives 3 9.0 3.951 4.407 21.345 21.354 dbt_tas_reserve_blocks_index 1323 15.4 1.917 1.920 20.836 21.018 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 20.186 20.186 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 19.805 19.805 dbm_reserve_blocks 1491 16.3 19.629 19.803 19.629 19.803 dbt_tas_mm_3T 77 17.1 0.001 0.001 19.049 19.549 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 18.161 18.161 dbt_reserve_blocks_index 889 14.5 0.695 0.695 16.768 16.830 dbt_reserve_blocks_index_array 859 13.5 0.010 0.010 16.449 16.512 dbt_tas_mm_3N 37 15.4 0.000 0.000 13.385 13.388 mp_sync 2901 12.8 9.772 10.394 9.772 10.394 dbt_tas_copy 248 12.5 5.496 5.534 10.004 10.085 dbt_tas_replicate 168 15.1 2.709 2.750 6.058 6.090 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 2.267 2.275 5.956 5.964 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.915 5.915 hfx_ri_pre_scf_calc_tensors 1 14.0 0.004 0.004 5.118 5.120 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 4.971 5.012 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=249.556, yerr=0.0 Plot: name="RI-HFX_H2O-32_timings_6cpu_1gpu", title="Timings of RI-HFX_H2O-32 with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="rest", label="rest", y=96.101, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=56.51, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=26.91, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="hfx_ri_update_ks_Pmat", label="hfx_ri_update_ks_Pmat", y=26.635, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=23.771, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=19.629, yerr=0.0 Running RI-MP2_ammonia.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/RI-MP2_ammonia_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 0.012 0.013 117.980 117.980 qs_energies 1 2.0 0.000 0.000 117.770 117.770 mp2_main 1 3.0 0.000 0.001 105.326 105.326 mp2_gpw_main 1 4.0 0.001 0.001 104.884 104.884 mp2_ri_gpw_compute_in 1 5.0 0.624 0.627 57.192 57.217 mp2_ri_gpw_compute_in_loop 1 6.0 0.018 0.020 48.248 48.276 mp2_ri_gpw_compute_en 1 5.0 0.105 0.106 47.621 47.646 mp2_ri_gpw_compute_en_RI_loop 1 6.0 13.216 13.222 44.720 44.720 dbcsr_multiply_generic 2666 8.0 0.202 0.205 26.529 26.687 ao_to_mo_and_store_B_mult_1 1328 7.0 0.019 0.020 25.480 25.638 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.940 0.944 17.563 17.571 mp2_eri_3c_integrate_gpw 1328 7.0 0.025 0.025 16.660 16.836 local_gemm 1040 8.0 16.624 16.628 16.624 16.628 make_m2s 5332 9.0 0.070 0.070 15.941 15.977 make_images 5332 10.0 2.450 2.452 15.727 15.765 integrate_v_rspace 1338 8.0 1.161 1.169 11.716 11.740 hybrid_alltoall_any 6683 11.6 11.085 11.140 11.388 11.443 make_images_data 5332 11.0 0.088 0.090 11.320 11.370 scf_env_do_scf 1 3.0 0.000 0.000 10.455 10.456 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 10.455 10.456 multiply_cannon 2666 9.0 0.480 0.481 9.782 9.969 grid_integrate_task_list 1338 9.0 9.106 9.115 9.106 9.115 multiply_cannon_loop 2666 10.0 0.234 0.239 8.469 8.654 get_2c_integrals 1 6.0 0.004 0.005 8.315 8.317 fft_wrap_pw1pw2 26668 10.4 0.157 0.157 7.740 7.776 compute_2c_integrals 1 7.0 0.007 0.008 7.657 7.658 compute_2c_integrals_loop_lm 1 8.0 0.015 0.024 7.465 7.467 collocate_function 1328 8.0 5.511 5.615 7.344 7.459 mp2_eri_2c_integrate_gpw 1 9.0 2.230 2.232 7.450 7.457 mp2_ri_gpw_compute_en_comm 221 7.0 1.249 1.250 6.597 6.622 mp2_ri_gpw_compute_en_ener 1040 7.0 6.118 6.145 6.118 6.145 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.863 3.888 5.839 5.882 qs_scf_new_mos 10 5.0 0.000 0.000 4.907 4.931 qs_ks_update_qs_env 10 5.0 0.000 0.000 4.638 4.661 rebuild_ks_matrix 10 6.0 0.000 0.000 4.620 4.644 qs_ks_build_kohn_sham_matrix 10 7.0 0.002 0.002 4.620 4.643 sum_up_and_integrate 10 8.0 0.000 0.000 4.417 4.440 multiply_cannon_multrec 2676 11.0 1.843 2.011 4.236 4.395 fft_wrap_pw1pw2_20 10647 11.4 0.025 0.025 4.282 4.307 mp_sendrecv_dm3 442 8.0 4.126 4.144 4.126 4.144 pw_gpu_r3dc1d_3d 13282 12.2 3.637 3.695 3.637 3.695 eigensolver 11 5.8 0.002 0.002 3.398 3.401 potential_pw2rs 2666 10.0 0.118 0.119 2.907 2.952 pw_gpu_c1dr3d_3d 13280 12.7 2.762 2.785 2.762 2.785 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.662 2.663 cp_fm_diag_elpa_base 11 7.8 2.560 2.583 2.661 2.661 collocate_single_gaussian 1328 10.0 0.115 0.115 2.437 2.494 copy_dbcsr_to_fm 1351 8.0 0.040 0.040 2.470 2.472 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.006 0.006 2.415 2.471 replicate_iaK_2intgroup 1 6.0 2.315 2.321 2.459 2.465 fill_local_i_aL 884 7.5 2.447 2.457 2.447 2.457 fft_wrap_pw1pw2_10 15957 11.5 0.024 0.024 2.434 2.445 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=117.98, yerr=0.0 Plot: name="RI-MP2_ammonia_timings_6cpu_1gpu", title="Timings of RI-MP2_ammonia with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="rest", label="rest", y=61.831, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=16.624, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_RI_loop", label="mp2_ri_gpw_compute_en_RI_loop", y=13.216, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=11.085, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=9.106, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="mp2_ri_gpw_compute_en_ener", label="mp2_ri_gpw_compute_en_ener", y=6.118, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/diag_cu144_broy_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 0.093 0.096 222.654 222.654 qs_energies 1 2.0 0.000 0.000 221.398 221.399 scf_env_do_scf 1 3.0 0.000 0.000 206.104 206.104 scf_env_do_scf_inner_loop 15 4.0 0.002 0.002 206.104 206.104 qs_ks_update_qs_env 15 5.0 0.000 0.000 113.380 113.453 rebuild_ks_matrix 15 6.0 0.000 0.000 113.159 113.232 qs_ks_build_kohn_sham_matrix 15 7.0 0.003 0.003 113.159 113.232 qs_vxc_create 15 8.0 0.109 0.110 66.339 66.340 qs_scf_new_mos 15 5.0 0.001 0.001 60.929 61.006 fft_wrap_pw1pw2 1086 10.0 0.033 0.034 58.569 58.734 calculate_dispersion_nonloc 15 9.0 11.838 11.852 56.976 56.976 eigensolver 15 6.0 0.003 0.003 49.985 50.087 sum_up_and_integrate 15 8.0 0.001 0.001 45.160 45.234 integrate_v_rspace 15 9.0 0.052 0.053 45.131 45.205 grid_integrate_task_list 15 10.0 36.956 37.028 36.956 37.028 cp_fm_diag_elpa 15 7.0 0.000 0.000 30.557 30.562 cp_fm_diag_elpa_base 15 8.0 28.663 29.272 30.551 30.552 fft_wrap_pw1pw2_150 765 11.0 0.005 0.006 30.247 30.394 pw_gpu_c1dr3d_3d_ps 585 12.1 6.214 6.240 30.369 30.376 qs_rho_update_rho_low 16 5.0 0.000 0.000 29.728 29.728 calculate_rho_elec 16 6.0 0.199 0.199 29.728 29.728 pw_gpu_r3dc1d_3d_ps 501 11.9 5.986 6.124 28.159 28.317 cp_fm_cholesky_restore 45 7.0 17.426 18.206 17.426 18.206 grid_collocate_task_list 16 7.0 16.754 16.775 16.754 16.775 fft_wrap_pw1pw2_200 197 11.3 0.001 0.001 14.632 14.721 density_rs2pw 16 7.0 0.002 0.002 12.759 12.775 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 10.866 10.866 mp_alltoall_z22v 1086 14.0 10.485 10.489 10.485 10.489 vdW_energy 15 10.0 10.357 10.369 10.357 10.369 pw_gpu_ffc 585 13.1 9.858 9.878 9.858 9.878 build_core_hamiltonian_matrix 1 4.0 0.000 0.000 9.433 9.470 xc_vxc_pw_create 15 9.0 0.202 0.204 9.254 9.255 pw_gpu_cff 501 12.9 9.219 9.237 9.219 9.237 potential_pw2rs 15 10.0 0.008 0.008 8.123 8.124 copy_dbcsr_to_fm 16 5.9 0.001 0.001 7.525 7.602 pw_gpu_sf 585 13.1 7.378 7.385 7.378 7.385 pw_gpu_fg 501 12.9 7.043 7.047 7.043 7.047 x_to_yz 585 13.1 1.271 1.277 6.881 6.926 dbcsr_complete_redistribute 46 8.3 1.843 1.907 6.368 6.450 fft_wrap_pw1pw2_10 62 10.5 0.000 0.000 6.197 6.198 yz_to_x 501 12.9 0.974 0.975 5.848 5.883 xc_pw_derive 90 11.0 0.002 0.002 5.394 5.402 xc_rho_set_and_dset_create 15 10.0 0.147 0.147 5.312 5.334 build_core_ppnl 1 5.0 5.290 5.320 5.290 5.320 cp_fm_uplo_to_full 30 8.0 3.887 5.169 3.887 5.169 gspace_mixing 14 5.0 0.139 0.139 4.543 4.543 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="diag_cu144_broy", label="diag_cu144_broy", y=222.654, yerr=0.0 Plot: name="diag_cu144_broy_timings_6cpu_1gpu", title="Timings of diag_cu144_broy with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="rest", label="rest", y=111.017, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=36.956, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_diag_elpa_base", label="cp_fm_diag_elpa_base", y=28.663, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="cp_fm_cholesky_restore", label="cp_fm_cholesky_restore", y=17.426, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=16.754, yerr=0.0 PlotPoint: plot="diag_cu144_broy_timings_6cpu_1gpu", name="calculate_dispersion_nonloc", label="calculate_dispersion_nonloc", y=11.838, yerr=0.0 Running bench_dftb.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/bench_dftb_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 2.287 2.312 176.280 176.280 qs_energies 1 2.0 0.000 0.000 173.880 173.882 ls_scf 1 3.0 0.000 0.000 165.726 165.731 ls_scf_main 1 4.0 0.001 0.001 153.192 153.193 density_matrix_trs4 5 5.0 0.005 0.005 122.128 122.142 dbcsr_multiply_generic 95 6.2 0.184 0.187 105.381 105.399 multiply_cannon 95 7.2 2.281 2.440 74.496 74.576 multiply_cannon_loop 95 8.2 0.190 0.191 62.233 62.261 multiply_cannon_multrec 190 9.2 47.604 47.875 53.459 53.732 ls_scf_dm_to_ks 5 5.0 0.000 0.000 29.027 29.038 make_m2s 190 7.2 0.017 0.018 26.245 26.272 make_images 190 8.2 5.921 6.075 25.632 25.663 matrix_ls_to_qs 5 6.0 0.000 0.000 19.263 19.369 dbcsr_complete_redistribute 11 7.5 11.678 11.771 16.413 16.507 matrix_decluster 5 7.0 0.000 0.000 14.963 15.051 arnoldi_extremal 6 6.2 0.000 0.000 12.784 12.784 arnoldi_normal_ev 6 7.2 0.005 0.005 12.783 12.784 build_subspace 12 8.2 0.036 0.036 12.526 12.527 qs_ks_update_qs_env 6 6.2 0.000 0.000 11.931 12.027 rebuild_ks_matrix 6 7.2 0.000 0.000 11.554 11.554 build_dftb_ks_matrix 6 8.2 0.001 0.001 11.554 11.554 dbcsr_matrix_vector_mult 310 9.0 0.084 0.086 11.352 11.472 build_dftb_coulomb 6 9.2 0.886 0.889 11.226 11.226 dbcsr_matrix_vector_mult_local 310 10.0 10.803 10.925 10.808 10.929 ls_scf_init_scf 1 4.0 0.000 0.000 10.672 10.674 make_images_data 190 9.2 0.008 0.008 10.386 10.512 hybrid_alltoall_any 201 10.0 6.863 6.987 9.943 10.073 tb_ewald_overlap 6 10.2 9.949 9.978 9.949 9.978 ls_scf_init_matrix_S 1 5.0 0.000 0.000 8.463 8.473 dbcsr_finalize 277 7.6 0.119 0.123 8.285 8.456 calculate_norms 380 9.2 8.168 8.387 8.168 8.387 qs_energies_init_hamiltonians 1 3.0 0.000 0.000 8.087 8.089 dbcsr_merge_all 247 8.6 1.677 1.841 7.601 7.771 matrix_sqrt_Newton_Schulz 1 6.0 0.001 0.001 7.681 7.685 build_qs_neighbor_lists 1 4.0 0.000 0.000 7.452 7.461 build_neighbor_lists_sab_tbe 1 5.0 7.239 7.248 7.239 7.248 setup_rec_index_2d 190 8.2 5.343 5.365 5.343 5.365 dbcsr_copy 443 8.0 1.031 1.061 5.345 5.356 dbcsr_special_finalize 285 9.2 0.006 0.007 5.283 5.286 dbcsr_sort_indices 643 10.1 5.051 5.052 5.051 5.052 dbcsr_add_d 130 6.0 0.001 0.001 4.746 4.939 dbcsr_add_anytype 130 7.0 1.971 1.982 4.745 4.939 dbcsr_dot 66 6.3 4.209 4.237 4.508 4.713 dbcsr_mm_accdrv_process 8119 10.0 0.517 0.577 4.696 4.707 dbcsr_data_new 3509 9.3 4.547 4.585 4.547 4.585 dbcsr_copy_into_existing 5 8.0 4.299 4.317 4.299 4.318 dbcsr_mm_accdrv_process_sort 8119 11.0 4.116 4.123 4.116 4.123 tree_to_linear_d 11 10.5 3.840 3.850 3.840 3.850 dbcsr_mm_multrec_init 95 8.2 0.000 0.000 3.564 3.719 dbcsr_mm_csr_init 95 9.2 0.006 0.006 3.563 3.719 dbcsr_mm_sched_init 95 10.2 0.000 0.000 3.531 3.688 dbcsr_mm_accdrv_init 95 11.2 0.305 0.424 3.531 3.687 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="bench_dftb", label="bench_dftb", y=176.28, yerr=0.0 Plot: name="bench_dftb_timings_6cpu_1gpu", title="Timings of bench_dftb with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="rest", label="rest", y=88.078, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=47.604, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_complete_redistribute", label="dbcsr_complete_redistribute", y=11.678, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="dbcsr_matrix_vector_mult_local", label="dbcsr_matrix_vector_mult_local", y=10.803, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="tb_ewald_overlap", label="tb_ewald_overlap", y=9.949, yerr=0.0 PlotPoint: plot="bench_dftb_timings_6cpu_1gpu", name="calculate_norms", label="calculate_norms", y=8.168, yerr=0.0 Running dbcsr.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/dbcsr_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 0.004 0.005 53.515 53.515 lib_test 1 2.0 0.000 0.000 53.505 53.508 dbcsr_run_tests 3 3.0 0.001 0.001 53.504 53.508 test_multiplies_multiproc 3 4.0 0.001 0.001 41.149 41.371 dbcsr_multiply_generic 9 5.0 0.002 0.002 31.641 31.649 multiply_cannon 9 6.0 0.417 0.421 20.882 21.337 multiply_cannon_loop 9 7.0 0.003 0.003 19.284 19.640 multiply_cannon_multrec 18 8.0 10.125 10.396 17.977 18.333 dbcsr_make_random_matrix 9 4.0 8.464 8.496 12.197 12.417 dbcsr_finalize 27 5.7 0.001 0.001 8.245 8.427 dbcsr_merge_all 18 6.5 4.007 4.007 8.119 8.307 dbcsr_mm_accdrv_process 8199 9.0 1.722 1.899 7.609 7.679 dbcsr_redistribute 9 5.0 3.920 3.969 6.538 6.570 make_m2s 18 6.0 0.001 0.001 5.487 5.527 make_images 18 7.0 0.384 0.391 5.450 5.491 dbcsr_mm_accdrv_process_sort 8199 10.0 5.181 5.226 5.181 5.226 make_images_data 18 8.0 0.001 0.001 3.222 3.258 hybrid_alltoall_any 18 9.0 2.653 2.690 3.174 3.210 mp_alltoall_d11v 27 6.0 2.313 2.330 2.313 2.330 dbcsr_data_copy_aa2 18 7.5 1.927 2.109 1.927 2.109 tree_to_linear_d 9 7.0 2.036 2.042 2.036 2.042 dbcsr_data_release 507 7.7 1.551 1.561 1.551 1.561 dbcsr_data_new 354 7.4 1.057 1.161 1.057 1.161 dbcsr_checksum 6 5.0 1.121 1.123 1.134 1.134 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="dbcsr", label="dbcsr", y=53.515, yerr=0.0 Plot: name="dbcsr_timings_6cpu_1gpu", title="Timings of dbcsr with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="rest", label="rest", y=21.818, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="multiply_cannon_multrec", label="multiply_cannon_multrec", y=10.125, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_make_random_matrix", label="dbcsr_make_random_matrix", y=8.464, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_mm_accdrv_process_sort", label="dbcsr_mm_accdrv_process_sort", y=5.181, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_merge_all", label="dbcsr_merge_all", y=4.007, yerr=0.0 PlotPoint: plot="dbcsr_timings_6cpu_1gpu", name="dbcsr_redistribute", label="dbcsr_redistribute", y=3.92, yerr=0.0 Running MQAE_single_node.inp with 3 threads and 2 ranks... done. From /workspace/artifacts/MQAE_single_node_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 0.052 0.054 229.254 229.254 qs_mol_dyn_low 1 2.0 0.005 0.005 227.541 227.583 qs_forces 6 3.8 0.001 0.001 141.481 141.481 qs_energies 6 4.8 0.001 0.001 133.579 133.579 scf_env_do_scf 6 5.8 0.001 0.001 124.931 124.931 scf_env_do_scf_inner_loop 113 6.2 0.007 0.011 113.814 113.814 velocity_verlet 5 3.0 0.004 0.004 109.529 109.584 rebuild_ks_matrix 119 8.1 0.001 0.001 97.476 97.477 qs_ks_build_kohn_sham_matrix 119 9.1 0.024 0.024 97.476 97.476 qs_ks_update_qs_env 119 7.3 0.001 0.001 92.091 92.091 fft_wrap_pw1pw2 2059 12.4 0.051 0.055 73.512 73.556 fft_wrap_pw1pw2_150 1321 13.9 0.010 0.010 70.361 70.442 qs_vxc_create 119 10.1 0.004 0.004 59.547 59.586 xc_vxc_pw_create 119 11.1 1.640 1.677 59.543 59.582 qmmm_el_coupling 6 3.8 0.000 0.000 46.934 46.940 qmmm_elec_with_gaussian 6 4.8 0.026 0.026 46.927 46.932 qmmm_elec_with_gaussian_low 6 5.8 0.000 0.000 45.098 45.271 xc_pw_derive 714 13.1 0.012 0.013 41.375 41.417 qmmm_elec_gaussian_low_G 6 6.8 39.869 40.026 39.869 40.026 pw_gpu_c1dr3d_3d_ps 1095 14.8 11.110 11.121 39.550 39.562 qmmm_forces 6 3.8 0.002 0.002 35.915 35.915 qmmm_forces_with_gaussian 6 4.8 0.024 0.025 35.018 35.455 pw_gpu_r3dc1d_3d_ps 964 14.0 9.762 10.052 33.897 33.933 qmmm_force_with_gaussian_low 6 5.8 0.000 0.000 33.490 33.926 xc_rho_set_and_dset_create 119 12.1 2.662 2.673 29.854 29.857 qmmm_forces_gaussian_low_G 6 6.8 27.915 28.360 27.915 28.360 xc_pw_divergence 119 12.1 0.007 0.007 27.586 27.594 qs_rho_update_rho_low 119 7.3 0.001 0.001 25.901 26.154 calculate_rho_elec 119 8.3 1.206 1.206 25.900 26.153 sum_up_and_integrate 119 10.1 0.003 0.003 20.268 20.336 integrate_v_rspace 119 11.1 0.027 0.027 20.043 20.109 mp_alltoall_z22v 2059 16.4 19.472 19.715 19.472 19.715 density_rs2pw 119 9.3 0.010 0.010 18.428 18.713 x_to_yz 1095 15.8 2.644 2.646 13.034 13.043 dbcsr_multiply_generic 2598 12.3 0.119 0.121 12.032 12.202 yz_to_x 964 15.0 1.975 1.983 11.057 11.303 init_scf_loop 6 6.8 0.000 0.000 11.112 11.113 potential_pw2rs 119 12.1 0.038 0.038 10.984 11.019 multiply_cannon 2598 13.3 0.275 0.276 10.201 10.496 multiply_cannon_loop 2598 14.3 0.294 0.300 9.623 9.912 qs_ks_ddapc 119 10.1 0.003 0.003 9.837 9.846 grid_integrate_task_list 119 12.1 9.032 9.063 9.032 9.063 pw_gpu_sf 1095 15.8 8.747 8.752 8.747 8.752 pw_gpu_fg 964 15.0 8.034 8.175 8.034 8.175 qs_scf_new_mos 113 7.2 0.001 0.001 7.400 7.401 qs_scf_loop_do_ot 113 8.2 0.001 0.001 7.399 7.400 multiply_cannon_multrec 5196 15.3 3.240 3.294 7.117 7.161 ot_scf_mini 113 9.2 0.002 0.003 7.094 7.095 pw_gpu_ffc 1095 15.8 6.640 6.656 6.640 6.656 grid_collocate_task_list 119 9.3 6.236 6.278 6.236 6.278 init_scf_run 6 5.8 0.000 0.000 6.070 6.070 scf_env_initial_rho_setup 6 6.8 0.000 0.000 6.070 6.070 xc_functional_eval 238 13.1 0.004 0.004 5.724 5.742 qmmm_forces_gaussian_low_R 6 6.8 0.000 0.000 5.575 5.584 qmmm_forces_with_gaussian_LG 6 7.8 5.575 5.584 5.575 5.584 qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 5.420 5.420 qmmm_elec_gaussian_low_R 6 6.8 0.000 0.000 5.229 5.245 qmmm_elec_with_gaussian_LG 6 7.8 5.229 5.245 5.229 5.245 pw_poisson_solve 125 9.9 0.004 0.004 5.225 5.232 pw_gpu_cff 964 15.0 4.970 5.028 4.970 5.028 ot_mini 113 10.2 0.001 0.001 4.936 4.936 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="MQAE_single_node", label="MQAE_single_node", y=229.254, yerr=0.0 Plot: name="MQAE_single_node_timings_6cpu_1gpu", title="Timings of MQAE_single_node with 6 CPU Cores and 1 GPU", ylabel="time [s]" PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="rest", label="rest", y=121.12599999999999, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_elec_gaussian_low_G", label="qmmm_elec_gaussian_low_G", y=39.869, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="qmmm_forces_gaussian_low_G", label="qmmm_forces_gaussian_low_G", y=27.915, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=19.472, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=11.11, yerr=0.0 PlotPoint: plot="MQAE_single_node_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=9.762, yerr=0.0 Summary: Performance test took 44 minutes. Status: OK ---> Removed intermediate container 86246e1a3056 ---> ae3f4b9aa94e Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1ab46035b3db ---> Removed intermediate container 1ab46035b3db ---> 769cc4e6bbb0 Step 46/46 : ENTRYPOINT [] ---> Running in b2b437463b61 ---> Removed intermediate container b2b437463b61 ---> 3601cb140bd7 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 3601cb140bd7 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: 2026-06-29 13:21:13+00:00